Warning: Permanently added '13.221.82.233' (ED25519) to the list of known hosts.

You can reproduce this build on your computer by running:

  sudo dnf install copr-rpmbuild
  /usr/bin/copr-rpmbuild --verbose --drop-resultdir --task-url https://copr.fedorainfracloud.org/backend/get-build-task/10028966-fedora-43-aarch64 --chroot fedora-43-aarch64


Version: 1.6
PID: 19313
Logging PID: 19315
Task:
{'allow_user_ssh': False,
 'appstream': False,
 'background': True,
 'build_id': 10028966,
 'buildroot_pkgs': [],
 'chroot': 'fedora-43-aarch64',
 'enable_net': False,
 'fedora_review': False,
 'git_hash': '687368ccfb7e67e53490d9eb793b5baa2d3d64bd',
 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-pyscf',
 'isolation': 'default',
 'memory_reqs': 2048,
 'package_name': 'python-pyscf',
 'package_version': '2.11.0-2',
 'project_dirname': 'scipy-1.8.3',
 'project_name': 'scipy-1.8.3',
 'project_owner': 'psimovec',
 'repo_priority': None,
 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/psimovec/scipy-1.8.3/fedora-43-aarch64/',
            'id': 'copr_base',
            'name': 'Copr repository',
            'priority': None},
           {'baseurl': 'http://kojipkgs.fedoraproject.org/repos/rawhide/latest/$basearch/',
            'id': 'http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch',
            'name': 'Additional repo http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch'}],
 'sandbox': 'psimovec/scipy-1.8.3--https://src.fedoraproject.org/user/releng',
 'source_json': {},
 'source_type': None,
 'ssh_public_keys': None,
 'storage': 0,
 'submitter': 'https://src.fedoraproject.org/user/releng',
 'tags': [],
 'task_id': '10028966-fedora-43-aarch64',
 'timeout': 18000,
 'uses_devel_repo': False,
 'with_opts': [],
 'without_opts': []}

Running: git clone https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-pyscf /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf --depth 500 --no-single-branch --recursive

cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/psimovec/scipy-1.8.3/python-pyscf', '/var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf', '--depth', '500', '--no-single-branch', '--recursive']
cwd: .
rc: 0
stdout: 
stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf'...

Running: git checkout 687368ccfb7e67e53490d9eb793b5baa2d3d64bd --

cmd: ['git', 'checkout', '687368ccfb7e67e53490d9eb793b5baa2d3d64bd', '--']
cwd: /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf
rc: 0
stdout: 
stderr: Note: switching to '687368ccfb7e67e53490d9eb793b5baa2d3d64bd'.

You are in 'detached HEAD' state. You can look around, make experimental
changes and commit them, and you can discard any commits you make in this
state without impacting any branches by switching back to a branch.

If you want to create a new branch to retain commits you create, you may
do so (now or later) by using -c with the switch command. Example:

  git switch -c <new-branch-name>

Or undo this operation with:

  git switch -

Turn off this advice by setting config variable advice.detachedHead to false

HEAD is now at 687368c automatic import of python-pyscf

Running: dist-git-client sources

cmd: ['dist-git-client', 'sources']
cwd: /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf
rc: 0
stdout: 
stderr: INFO: Reading stdout from command: git rev-parse --abbrev-ref HEAD
INFO: Reading stdout from command: git rev-parse HEAD
INFO: Reading sources specification file: sources
INFO: Downloading pyscf-2.11.0.tar.gz
INFO: Reading stdout from command: curl --help all
INFO: Calling: curl -H Pragma: -o pyscf-2.11.0.tar.gz --location --connect-timeout 60 --retry 3 --retry-delay 10 --remote-time --show-error --fail --retry-all-errors https://copr-dist-git.fedorainfracloud.org/repo/pkgs/psimovec/scipy-1.8.3/python-pyscf/pyscf-2.11.0.tar.gz/md5/168792ff957ce24df1141e5ae2147149/pyscf-2.11.0.tar.gz
  % Total    % Received % Xferd  Average Speed   Time    Time     Time  Current
                                 Dload  Upload   Total   Spent    Left  Speed
100 11.1M  100 11.1M    0     0   255M      0 --:--:-- --:--:-- --:--:--  259M
INFO: Reading stdout from command: md5sum pyscf-2.11.0.tar.gz

tail: /var/lib/copr-rpmbuild/main.log: file truncated
Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf/python-pyscf.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1768641411.012166 -r /var/lib/copr-rpmbuild/results/configs/child.cfg
INFO: mock.py version 6.6 starting (python version = 3.13.7, NVR = mock-6.6-1.fc42), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf/python-pyscf.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1768641411.012166 -r /var/lib/copr-rpmbuild/results/configs/child.cfg
Start(bootstrap): init plugins
INFO: tmpfs initialized
INFO: selinux enabled
INFO: chroot_scan: initialized
INFO: compress_logs: initialized
Finish(bootstrap): init plugins
Start: init plugins
INFO: tmpfs initialized
INFO: selinux enabled
INFO: chroot_scan: initialized
INFO: compress_logs: initialized
Finish: init plugins
INFO: Signal handler active
Start: run
INFO: Start(/var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf/python-pyscf.spec)  Config(fedora-43-aarch64)
Start: clean chroot
Finish: clean chroot
Mock Version: 6.6
INFO: Mock Version: 6.6
Start(bootstrap): chroot init
INFO: mounting tmpfs at /var/lib/mock/fedora-43-aarch64-bootstrap-1768641411.012166/root.
INFO: calling preinit hooks
INFO: enabled root cache
INFO: enabled package manager cache
Start(bootstrap): cleaning package manager metadata
Finish(bootstrap): cleaning package manager metadata
INFO: Guessed host environment type: unknown
INFO: Using container image: registry.fedoraproject.org/fedora:43
INFO: Pulling image: registry.fedoraproject.org/fedora:43
INFO: Tagging container image as mock-bootstrap-1e83ff44-853f-4be3-92bb-dd8c952a3b26
INFO: Checking that ed1f61cf9b299ccd28f27c38efda5671270554bc02239dd101b224e43936684a image matches host's architecture
INFO: Copy content of container ed1f61cf9b299ccd28f27c38efda5671270554bc02239dd101b224e43936684a to /var/lib/mock/fedora-43-aarch64-bootstrap-1768641411.012166/root
INFO: mounting ed1f61cf9b299ccd28f27c38efda5671270554bc02239dd101b224e43936684a with podman image mount
INFO: image ed1f61cf9b299ccd28f27c38efda5671270554bc02239dd101b224e43936684a as /var/lib/containers/storage/overlay/4fb5d1b72552f9b8e8bc0c32de43a490df75a5045b899fd73d84c1d46b25c1a6/merged
INFO: umounting image ed1f61cf9b299ccd28f27c38efda5671270554bc02239dd101b224e43936684a (/var/lib/containers/storage/overlay/4fb5d1b72552f9b8e8bc0c32de43a490df75a5045b899fd73d84c1d46b25c1a6/merged) with podman image umount
INFO: Removing image mock-bootstrap-1e83ff44-853f-4be3-92bb-dd8c952a3b26
INFO: Package manager dnf5 detected and used (fallback)
INFO: Not updating bootstrap chroot, bootstrap_image_ready=True
Start(bootstrap): creating root cache
Finish(bootstrap): creating root cache
Finish(bootstrap): chroot init
Start: chroot init
INFO: mounting tmpfs at /var/lib/mock/fedora-43-aarch64-1768641411.012166/root.
INFO: calling preinit hooks
INFO: enabled root cache
INFO: enabled package manager cache
Start: cleaning package manager metadata
Finish: cleaning package manager metadata
INFO: enabled HW Info plugin
INFO: Package manager dnf5 detected and used (direct choice)
INFO: Buildroot is handled by package management downloaded with a bootstrap image:
  rpm-6.0.1-1.fc43.aarch64
  rpm-sequoia-1.10.0-1.fc43.aarch64
  dnf5-5.2.17.0-2.fc43.aarch64
  dnf5-plugins-5.2.17.0-2.fc43.aarch64
Start: installing minimal buildroot with dnf5
Updating and loading repositories:
 Copr repository                        100% |   1.2 MiB/s | 370.9 KiB |  00m00s
 fedora                                 100% |  24.9 MiB/s |  37.8 MiB |  00m02s
 updates                                100% |  12.5 MiB/s |  18.8 MiB |  00m02s
 Additional repo http_kojipkgs_fedorapr 100% |   4.8 MiB/s |  14.2 MiB |  00m03s
Repositories loaded.
Package                            Arch    Version                    Repository                                                         Size
Installing group/module packages:
 bash                              aarch64 5.3.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.4 MiB
 bzip2                             aarch64 1.0.8-21.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 171.3 KiB
 coreutils                         aarch64 9.9-2.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.1 MiB
 cpio                              aarch64 2.15-6.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.1 MiB
 diffutils                         aarch64 3.12-3.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.6 MiB
 fedora-release-common             noarch  44-0.10                    http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  20.6 KiB
 findutils                         aarch64 1:4.10.0-6.fc43            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 MiB
 gawk                              aarch64 5.3.2-2.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.6 MiB
 glibc-minimal-langpack            aarch64 2.42.9000-22.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   0.0   B
 grep                              aarch64 3.12-2.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.0 MiB
 gzip                              aarch64 1.14-1.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 437.6 KiB
 info                              aarch64 7.2-7.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 421.6 KiB
 patch                             aarch64 2.8-3.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 262.5 KiB
 redhat-rpm-config                 noarch  343-19.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 183.6 KiB
 rpm-build                         aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 599.0 KiB
 sed                               aarch64 4.9-6.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 873.2 KiB
 shadow-utils                      aarch64 2:4.18.0-7.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   4.4 MiB
 tar                               aarch64 2:1.35-6.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   3.0 MiB
 unzip                             aarch64 6.0-68.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 470.2 KiB
 util-linux                        aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.8 MiB
 which                             aarch64 2.23-3.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 123.4 KiB
 xz                                aarch64 1:5.8.2-1.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.4 MiB
Installing dependencies:
 R-srpm-macros                     noarch  1.3.4-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   3.4 KiB
 add-determinism                   aarch64 0.7.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.0 MiB
 alternatives                      aarch64 1.33-3.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  90.2 KiB
 ansible-srpm-macros               noarch  1-18.1.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  35.7 KiB
 audit-libs                        aarch64 4.1.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 486.9 KiB
 binutils                          aarch64 2.45.50-16.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  30.7 MiB
 build-reproducibility-srpm-macros noarch  0.7.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.2 KiB
 bzip2-libs                        aarch64 1.0.8-21.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  72.6 KiB
 ca-certificates                   noarch  2025.2.80_v9.0.304-2.fc44  http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.7 MiB
 cmake-srpm-macros                 noarch  3.31.10-3.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 524.0   B
 coreutils-common                  aarch64 9.9-2.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  11.2 MiB
 crypto-policies                   noarch  20251128-1.git19878fe.fc44 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 132.6 KiB
 curl                              aarch64 8.18.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 464.1 KiB
 cyrus-sasl-lib                    aarch64 2.1.28-33.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.4 MiB
 debugedit                         aarch64 5.2-4.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 318.3 KiB
 dwz                               aarch64 0.16-2.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 322.6 KiB
 ed                                aarch64 1.22.4-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 157.2 KiB
 efi-srpm-macros                   noarch  6-5.fc44                   http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  40.2 KiB
 elfutils                          aarch64 0.194-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   3.2 MiB
 elfutils-debuginfod-client        aarch64 0.194-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 144.0 KiB
 elfutils-default-yama-scope       noarch  0.194-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.8 KiB
 elfutils-libelf                   aarch64 0.194-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.1 MiB
 elfutils-libs                     aarch64 0.194-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 746.7 KiB
 fedora-gpg-keys                   noarch  44-0.1                     http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 131.2 KiB
 fedora-release                    noarch  44-0.10                    http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   0.0   B
 fedora-release-identity-basic     noarch  44-0.10                    http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 664.0   B
 fedora-repos                      noarch  44-0.1                     http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   4.9 KiB
 fedora-repos-rawhide              noarch  44-0.1                     http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.2 KiB
 file                              aarch64 5.46-8.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 140.2 KiB
 file-libs                         aarch64 5.46-8.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  11.9 MiB
 filesystem                        aarch64 3.18-50.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112.0   B
 filesystem-srpm-macros            noarch  3.18-50.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  38.2 KiB
 fonts-srpm-macros                 noarch  1:5.0.0-1.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  55.8 KiB
 forge-srpm-macros                 noarch  0.4.0-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  38.9 KiB
 fpc-srpm-macros                   noarch  1.3-15.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 144.0   B
 gap-srpm-macros                   noarch  2-1.fc44                   http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.1 KiB
 gdb-minimal                       aarch64 17.1-1.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  13.7 MiB
 gdbm-libs                         aarch64 1:1.23-10.fc43             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 233.9 KiB
 ghc-srpm-macros                   noarch  1.9.2-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 779.0   B
 glibc                             aarch64 2.42.9000-22.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.4 MiB
 glibc-common                      aarch64 2.42.9000-22.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.3 MiB
 glibc-gconv-extra                 aarch64 2.42.9000-22.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  18.5 MiB
 gmp                               aarch64 1:6.3.0-4.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 658.0 KiB
 gnat-srpm-macros                  noarch  7-1.fc44                   http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.0 KiB
 gnulib-l10n                       noarch  20241231-1.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 655.0 KiB
 gnupg2                            aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.4 MiB
 gnupg2-dirmngr                    aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 646.0 KiB
 gnupg2-gpg-agent                  aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 846.8 KiB
 gnupg2-gpgconf                    aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 321.7 KiB
 gnupg2-keyboxd                    aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 233.2 KiB
 gnupg2-verify                     aarch64 2.4.9-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 364.3 KiB
 gnutls                            aarch64 3.8.11-6.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   3.6 MiB
 go-srpm-macros                    noarch  3.8.0-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  61.9 KiB
 gpgverify                         noarch  2.2-3.fc43                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.7 KiB
 ima-evm-utils-libs                aarch64 1.6.2-7.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  92.7 KiB
 jansson                           aarch64 2.14-3.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  93.1 KiB
 java-srpm-macros                  noarch  1-7.fc43                   http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 870.0   B
 json-c                            aarch64 0.18-7.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 138.7 KiB
 kernel-srpm-macros                noarch  1.0-27.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 KiB
 keyutils-libs                     aarch64 1.6.3-6.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  98.3 KiB
 krb5-libs                         aarch64 1.21.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.5 MiB
 libacl                            aarch64 2.3.2-4.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  68.0 KiB
 libarchive                        aarch64 3.8.4-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 975.3 KiB
 libassuan                         aarch64 2.5.7-4.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 215.8 KiB
 libattr                           aarch64 2.5.2-6.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  68.5 KiB
 libblkid                          aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 290.3 KiB
 libbrotli                         aarch64 1.2.0-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 909.5 KiB
 libcap                            aarch64 2.77-1.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 508.9 KiB
 libcap-ng                         aarch64 0.9-2.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 160.7 KiB
 libcom_err                        aarch64 1.47.3-3.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 111.2 KiB
 libcurl                           aarch64 8.18.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 980.9 KiB
 libeconf                          aarch64 0.7.9-2.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  81.0 KiB
 libevent                          aarch64 2.1.12-16.fc43             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.1 MiB
 libfdisk                          aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 418.8 KiB
 libffi                            aarch64 3.5.2-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 155.9 KiB
 libfsverity                       aarch64 1.6-3.fc43                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  68.5 KiB
 libgcc                            aarch64 16.0.1-0.2.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 222.2 KiB
 libgcrypt                         aarch64 1.11.2-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.2 MiB
 libgomp                           aarch64 16.0.1-0.2.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 590.2 KiB
 libgpg-error                      aarch64 1.58-1.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 989.6 KiB
 libidn2                           aarch64 2.3.8-2.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 560.6 KiB
 libksba                           aarch64 1.6.7-4.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 398.4 KiB
 liblastlog2                       aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 137.7 KiB
 libmount                          aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 420.1 KiB
 libnghttp2                        aarch64 1.68.0-2.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 197.9 KiB
 libnghttp3                        aarch64 1.14.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 206.6 KiB
 libpkgconf                        aarch64 2.3.0-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 134.0 KiB
 libpsl                            aarch64 0.21.5-6.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 132.5 KiB
 libselinux                        aarch64 3.9-6.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 201.0 KiB
 libselinux-utils                  aarch64 3.9-6.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.3 MiB
 libsemanage                       aarch64 3.9-4.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 360.1 KiB
 libsepol                          aarch64 3.9-2.fc43                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 809.8 KiB
 libsmartcols                      aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 224.4 KiB
 libssh                            aarch64 0.11.3-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 587.0 KiB
 libssh-config                     noarch  0.11.3-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 277.0   B
 libstdc++                         aarch64 16.0.1-0.2.fc44            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.8 MiB
 libtasn1                          aarch64 4.20.0-2.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 220.4 KiB
 libtool-ltdl                      aarch64 2.5.4-9.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  93.9 KiB
 libunistring                      aarch64 1.1-10.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.7 MiB
 libusb1                           aarch64 1.0.29-4.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 178.9 KiB
 libuuid                           aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  69.3 KiB
 libverto                          aarch64 0.3.2-11.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  69.4 KiB
 libxcrypt                         aarch64 4.5.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 273.3 KiB
 libxml2                           aarch64 2.12.10-5.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 MiB
 libzstd                           aarch64 1.5.7-3.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 860.4 KiB
 linkdupes                         aarch64 0.7.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 779.4 KiB
 lua-libs                          aarch64 5.4.8-4.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 329.9 KiB
 lua-srpm-macros                   noarch  1-16.fc43                  http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.3 KiB
 lz4-libs                          aarch64 1.10.0-3.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 197.4 KiB
 mpfr                              aarch64 4.2.2-2.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 755.5 KiB
 ncurses-base                      noarch  6.5-8.20250614.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 328.1 KiB
 ncurses-libs                      aarch64 6.5-8.20250614.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.2 MiB
 nettle                            aarch64 3.10.1-2.fc43              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 765.3 KiB
 ngtcp2                            aarch64 1.19.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 341.0 KiB
 ngtcp2-crypto-ossl                aarch64 1.19.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  67.4 KiB
 npth                              aarch64 1.8-3.fc43                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  93.5 KiB
 ocaml-srpm-macros                 noarch  11-2.fc43                  http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 KiB
 openblas-srpm-macros              noarch  2-20.fc43                  http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112.0   B
 openldap                          aarch64 2.6.10-6.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 761.6 KiB
 openssl-libs                      aarch64 1:3.5.4-1.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   7.4 MiB
 p11-kit                           aarch64 0.25.8-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.5 MiB
 p11-kit-trust                     aarch64 0.25.8-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 530.3 KiB
 package-notes-srpm-macros         noarch  0.5-14.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.6 KiB
 pam-libs                          aarch64 1.7.1-4.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 222.5 KiB
 pcre2                             aarch64 10.47-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 714.5 KiB
 pcre2-syntax                      noarch  10.47-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 281.9 KiB
 perl-srpm-macros                  noarch  1-60.fc43                  http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 861.0   B
 pkgconf                           aarch64 2.3.0-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 112.4 KiB
 pkgconf-m4                        noarch  2.3.0-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  14.4 KiB
 pkgconf-pkg-config                aarch64 2.3.0-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 990.0   B
 policycoreutils                   aarch64 3.9-5.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.3 MiB
 popt                              aarch64 1.19-9.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 144.8 KiB
 publicsuffix-list-dafsa           noarch  20250616-2.fc43            http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  69.1 KiB
 pyproject-srpm-macros             noarch  1.18.6-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 KiB
 python-srpm-macros                noarch  3.14-9.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  51.6 KiB
 qt5-srpm-macros                   noarch  5.15.18-1.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 500.0   B
 qt6-srpm-macros                   noarch  6.10.1-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 464.0   B
 readline                          aarch64 8.3-3.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 563.5 KiB
 rpm                               aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   3.3 MiB
 rpm-build-libs                    aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 264.1 KiB
 rpm-libs                          aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 995.5 KiB
 rpm-plugin-selinux                aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  68.0 KiB
 rpm-sequoia                       aarch64 1.10.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.3 MiB
 rpm-sign-libs                     aarch64 6.0.1-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  67.8 KiB
 rust-srpm-macros                  noarch  28.4-1.fc44                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   5.5 KiB
 selinux-policy                    noarch  42.21-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  32.0 KiB
 selinux-policy-targeted           noarch  42.21-1.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  18.4 MiB
 setup                             noarch  2.15.0-27.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 724.9 KiB
 sqlite-libs                       aarch64 3.51.0-1.fc44              http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.5 MiB
 systemd-libs                      aarch64 259-1.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.5 MiB
 systemd-standalone-sysusers       aarch64 259-1.fc44                 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 329.6 KiB
 tpm2-tss                          aarch64 4.1.3-8.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.1 MiB
 tree-sitter-srpm-macros           noarch  0.4.2-1.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.3 KiB
 util-linux-core                   aarch64 2.41.3-11.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.4 MiB
 xxhash-libs                       aarch64 0.8.3-3.fc43               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  86.0 KiB
 xz-libs                           aarch64 1:5.8.2-1.fc44             http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 201.4 KiB
 zig-srpm-macros                   noarch  1-7.fc44                   http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.3 KiB
 zip                               aarch64 3.0-44.fc43                http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 762.5 KiB
 zlib-ng-compat                    aarch64 2.3.2-2.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 133.3 KiB
 zstd                              aarch64 1.5.7-3.fc44               http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 574.0 KiB
Installing groups:
 Buildsystem building group                                                                                                                  

Transaction Summary:
 Installing:       182 packages

Total size of inbound packages is 65 MiB. Need to download 65 MiB.
After this operation, 248 MiB extra will be used (install 248 MiB, remove 0 B).
[  1/182] bzip2-0:1.0.8-21.fc43.aarch64 100% | 122.2 KiB/s |  51.6 KiB |  00m00s
[  2/182] cpio-0:2.15-6.fc43.aarch64    100% |   1.1 MiB/s | 283.0 KiB |  00m00s
[  3/182] coreutils-0:9.9-2.fc44.aarch6 100% |   1.2 MiB/s |   1.1 MiB |  00m01s
[  4/182] diffutils-0:3.12-3.fc43.aarch 100% |   1.3 MiB/s | 381.5 KiB |  00m00s
[  5/182] fedora-release-common-0:44-0. 100% | 177.5 KiB/s |  24.7 KiB |  00m00s
[  6/182] bash-0:5.3.9-1.fc44.aarch64   100% |   1.6 MiB/s |   1.8 MiB |  00m01s
[  7/182] findutils-1:4.10.0-6.fc43.aar 100% |   2.1 MiB/s | 544.0 KiB |  00m00s
[  8/182] glibc-minimal-langpack-0:2.42 100% | 618.4 KiB/s |  74.8 KiB |  00m00s
[  9/182] gawk-0:5.3.2-2.fc43.aarch64   100% |   3.3 MiB/s |   1.1 MiB |  00m00s
[ 10/182] gzip-0:1.14-1.fc44.aarch64    100% |   1.0 MiB/s | 166.5 KiB |  00m00s
[ 11/182] grep-0:3.12-2.fc43.aarch64    100% |   1.3 MiB/s | 286.2 KiB |  00m00s
[ 12/182] info-0:7.2-7.fc44.aarch64     100% |   1.1 MiB/s | 179.5 KiB |  00m00s
[ 13/182] patch-0:2.8-3.fc44.aarch64    100% | 703.6 KiB/s | 111.9 KiB |  00m00s
[ 14/182] redhat-rpm-config-0:343-19.fc 100% | 451.7 KiB/s |  73.2 KiB |  00m00s
[ 15/182] rpm-build-0:6.0.1-1.fc44.aarc 100% | 788.4 KiB/s | 124.6 KiB |  00m00s
[ 16/182] sed-0:4.9-6.fc44.aarch64      100% |   1.2 MiB/s | 306.2 KiB |  00m00s
[ 17/182] unzip-0:6.0-68.fc44.aarch64   100% |   1.1 MiB/s | 186.4 KiB |  00m00s
[ 18/182] shadow-utils-2:4.18.0-7.fc44. 100% |   2.4 MiB/s |   1.2 MiB |  00m01s
[ 19/182] tar-2:1.35-6.fc43.aarch64     100% |   1.9 MiB/s | 842.2 KiB |  00m00s
[ 20/182] which-0:2.23-3.fc43.aarch64   100% | 289.2 KiB/s |  41.4 KiB |  00m00s
[ 21/182] xz-1:5.8.2-1.fc44.aarch64     100% |   2.0 MiB/s | 589.6 KiB |  00m00s
[ 22/182] util-linux-0:2.41.3-11.fc44.a 100% |   2.6 MiB/s |   1.1 MiB |  00m00s
[ 23/182] fedora-repos-0:44-0.1.noarch  100% |  67.2 KiB/s |   9.1 KiB |  00m00s
[ 24/182] glibc-common-0:2.42.9000-22.f 100% |   1.6 MiB/s | 344.3 KiB |  00m00s
[ 25/182] coreutils-common-0:9.9-2.fc44 100% |   3.8 MiB/s |   2.1 MiB |  00m01s
[ 26/182] glibc-0:2.42.9000-22.fc44.aar 100% |   4.0 MiB/s |   1.9 MiB |  00m00s
[ 27/182] libblkid-0:2.41.3-11.fc44.aar 100% | 914.8 KiB/s | 121.7 KiB |  00m00s
[ 28/182] rpm-0:6.0.1-1.fc44.aarch64    100% |   2.7 MiB/s | 545.5 KiB |  00m00s
[ 29/182] libfdisk-0:2.41.3-11.fc44.aar 100% |   1.2 MiB/s | 154.1 KiB |  00m00s
[ 30/182] liblastlog2-0:2.41.3-11.fc44. 100% | 173.4 KiB/s |  23.2 KiB |  00m00s
[ 31/182] libmount-0:2.41.3-11.fc44.aar 100% |   1.1 MiB/s | 157.7 KiB |  00m00s
[ 32/182] libsmartcols-0:2.41.3-11.fc44 100% | 597.9 KiB/s |  82.5 KiB |  00m00s
[ 33/182] libuuid-0:2.41.3-11.fc44.aarc 100% | 178.2 KiB/s |  25.7 KiB |  00m00s
[ 34/182] util-linux-core-0:2.41.3-11.f 100% |   2.3 MiB/s | 523.6 KiB |  00m00s
[ 35/182] xz-libs-1:5.8.2-1.fc44.aarch6 100% | 726.2 KiB/s | 111.1 KiB |  00m00s
[ 36/182] fedora-gpg-keys-0:44-0.1.noar 100% | 808.3 KiB/s | 127.7 KiB |  00m00s
[ 37/182] fedora-repos-rawhide-0:44-0.1 100% |  54.7 KiB/s |   8.6 KiB |  00m00s
[ 38/182] rpm-libs-0:6.0.1-1.fc44.aarch 100% |   2.3 MiB/s | 379.8 KiB |  00m00s
[ 39/182] rpm-build-libs-0:6.0.1-1.fc44 100% | 758.2 KiB/s | 117.5 KiB |  00m00s
[ 40/182] rpm-sign-libs-0:6.0.1-1.fc44. 100% | 185.6 KiB/s |  27.3 KiB |  00m00s
[ 41/182] glibc-gconv-extra-0:2.42.9000 100% |   3.6 MiB/s |   1.7 MiB |  00m00s
[ 42/182] libgcc-0:16.0.1-0.2.fc44.aarc 100% | 651.9 KiB/s |  95.8 KiB |  00m00s
[ 43/182] filesystem-0:3.18-50.fc43.aar 100% |   4.7 MiB/s |   1.3 MiB |  00m00s
[ 44/182] libselinux-0:3.9-6.fc44.aarch 100% | 738.3 KiB/s |  96.7 KiB |  00m00s
[ 45/182] libxcrypt-0:4.5.2-2.fc44.aarc 100% | 956.8 KiB/s | 125.3 KiB |  00m00s
[ 46/182] ncurses-libs-0:6.5-8.20250614 100% |   2.4 MiB/s | 324.8 KiB |  00m00s
[ 47/182] ncurses-base-0:6.5-8.20250614 100% | 444.4 KiB/s |  63.5 KiB |  00m00s
[ 48/182] audit-libs-0:4.1.2-2.fc44.aar 100% | 920.5 KiB/s | 139.9 KiB |  00m00s
[ 49/182] systemd-libs-0:259-1.fc44.aar 100% |   3.3 MiB/s | 784.8 KiB |  00m00s
[ 50/182] libcap-ng-0:0.9-2.fc44.aarch6 100% | 194.2 KiB/s |  32.4 KiB |  00m00s
[ 51/182] pam-libs-0:1.7.1-4.fc44.aarch 100% | 348.0 KiB/s |  56.7 KiB |  00m00s
[ 52/182] readline-0:8.3-3.fc44.aarch64 100% |   1.3 MiB/s | 221.8 KiB |  00m00s
[ 53/182] zlib-ng-compat-0:2.3.2-2.fc44 100% | 433.0 KiB/s |  72.3 KiB |  00m00s
[ 54/182] bzip2-libs-0:1.0.8-21.fc43.aa 100% | 258.8 KiB/s |  40.9 KiB |  00m00s
[ 55/182] libacl-0:2.3.2-4.fc43.aarch64 100% | 149.2 KiB/s |  24.2 KiB |  00m00s
[ 56/182] libeconf-0:0.7.9-2.fc43.aarch 100% | 218.4 KiB/s |  35.2 KiB |  00m00s
[ 57/182] libsemanage-0:3.9-4.fc44.aarc 100% | 790.7 KiB/s | 119.4 KiB |  00m00s
[ 58/182] setup-0:2.15.0-27.fc44.noarch 100% |   1.0 MiB/s | 151.3 KiB |  00m00s
[ 59/182] gnupg2-dirmngr-0:2.4.9-1.fc44 100% |   1.8 MiB/s | 266.0 KiB |  00m00s
[ 60/182] gnupg2-gpg-agent-0:2.4.9-1.fc 100% |   1.7 MiB/s | 266.0 KiB |  00m00s
[ 61/182] gnupg2-0:2.4.9-1.fc44.aarch64 100% |   4.3 MiB/s |   1.6 MiB |  00m00s
[ 62/182] gnupg2-gpgconf-0:2.4.9-1.fc44 100% | 774.3 KiB/s | 113.8 KiB |  00m00s
[ 63/182] gnupg2-keyboxd-0:2.4.9-1.fc44 100% | 607.8 KiB/s |  91.2 KiB |  00m00s
[ 64/182] gnupg2-verify-0:2.4.9-1.fc44. 100% |   1.1 MiB/s | 164.1 KiB |  00m00s
[ 65/182] ima-evm-utils-libs-0:1.6.2-7. 100% | 204.4 KiB/s |  29.4 KiB |  00m00s
[ 66/182] libfsverity-0:1.6-3.fc43.aarc 100% | 130.8 KiB/s |  18.6 KiB |  00m00s
[ 67/182] popt-0:1.19-9.fc43.aarch64    100% | 407.8 KiB/s |  58.7 KiB |  00m00s
[ 68/182] libcap-0:2.77-1.fc44.aarch64  100% | 600.2 KiB/s |  88.2 KiB |  00m00s
[ 69/182] libstdc++-0:16.0.1-0.2.fc44.a 100% |   3.7 MiB/s | 840.0 KiB |  00m00s
[ 70/182] libzstd-0:1.5.7-3.fc44.aarch6 100% |   2.1 MiB/s | 332.1 KiB |  00m00s
[ 71/182] lua-libs-0:5.4.8-4.fc44.aarch 100% | 849.8 KiB/s | 129.2 KiB |  00m00s
[ 72/182] rpm-sequoia-0:1.10.0-1.fc44.a 100% |   3.9 MiB/s | 885.3 KiB |  00m00s
[ 73/182] elfutils-libelf-0:0.194-2.fc4 100% |   1.3 MiB/s | 201.7 KiB |  00m00s
[ 74/182] sqlite-libs-0:3.51.0-1.fc44.a 100% |   3.4 MiB/s | 748.4 KiB |  00m00s
[ 75/182] elfutils-libs-0:0.194-2.fc44. 100% |   1.7 MiB/s | 265.3 KiB |  00m00s
[ 76/182] elfutils-0:0.194-2.fc44.aarch 100% |   3.5 MiB/s | 530.5 KiB |  00m00s
[ 77/182] elfutils-debuginfod-client-0: 100% | 308.4 KiB/s |  45.6 KiB |  00m00s
[ 78/182] file-0:5.46-8.fc44.aarch64    100% | 340.9 KiB/s |  49.1 KiB |  00m00s
[ 79/182] file-libs-0:5.46-8.fc44.aarch 100% |   3.6 MiB/s | 848.0 KiB |  00m00s
[ 80/182] libgomp-0:16.0.1-0.2.fc44.aar 100% |   1.5 MiB/s | 355.6 KiB |  00m00s
[ 81/182] debugedit-0:5.2-4.fc44.aarch6 100% | 491.2 KiB/s |  84.5 KiB |  00m00s
[ 82/182] pkgconf-pkg-config-0:2.3.0-3. 100% |  55.4 KiB/s |   9.6 KiB |  00m00s
[ 83/182] libarchive-0:3.8.4-1.fc44.aar 100% |   1.6 MiB/s | 413.7 KiB |  00m00s
[ 84/182] zstd-0:1.5.7-3.fc44.aarch64   100% |   1.3 MiB/s | 182.6 KiB |  00m00s
[ 85/182] curl-0:8.18.0-1.fc44.aarch64  100% |   1.6 MiB/s | 235.2 KiB |  00m00s
[ 86/182] gpgverify-0:2.2-3.fc43.noarch 100% |  84.1 KiB/s |  11.1 KiB |  00m00s
[ 87/182] ansible-srpm-macros-0:1-18.1. 100% | 153.1 KiB/s |  19.9 KiB |  00m00s
[ 88/182] binutils-0:2.45.50-16.fc44.aa 100% |   8.6 MiB/s |   6.3 MiB |  00m01s
[ 89/182] build-reproducibility-srpm-ma 100% | 107.1 KiB/s |  12.9 KiB |  00m00s
[ 90/182] linkdupes-0:0.7.2-2.fc44.aarc 100% |   2.6 MiB/s | 337.5 KiB |  00m00s
[ 91/182] add-determinism-0:0.7.2-2.fc4 100% |   4.2 MiB/s | 825.0 KiB |  00m00s
[ 92/182] dwz-0:0.16-2.fc43.aarch64     100% |   1.0 MiB/s | 132.2 KiB |  00m00s
[ 93/182] efi-srpm-macros-0:6-5.fc44.no 100% | 187.7 KiB/s |  22.5 KiB |  00m00s
[ 94/182] filesystem-srpm-macros-0:3.18 100% | 211.3 KiB/s |  26.4 KiB |  00m00s
[ 95/182] fonts-srpm-macros-1:5.0.0-1.f 100% | 223.7 KiB/s |  27.3 KiB |  00m00s
[ 96/182] forge-srpm-macros-0:0.4.0-3.f 100% | 149.9 KiB/s |  20.1 KiB |  00m00s
[ 97/182] fpc-srpm-macros-0:1.3-15.fc43 100% |  56.4 KiB/s |   7.9 KiB |  00m00s
[ 98/182] gap-srpm-macros-0:2-1.fc44.no 100% |  65.1 KiB/s |   9.1 KiB |  00m00s
[ 99/182] ghc-srpm-macros-0:1.9.2-3.fc4 100% |  66.3 KiB/s |   8.7 KiB |  00m00s
[100/182] gnat-srpm-macros-0:7-1.fc44.n 100% |  68.4 KiB/s |   8.6 KiB |  00m00s
[101/182] go-srpm-macros-0:3.8.0-1.fc44 100% | 195.2 KiB/s |  28.3 KiB |  00m00s
[102/182] java-srpm-macros-0:1-7.fc43.n 100% |  70.3 KiB/s |   7.9 KiB |  00m00s
[103/182] kernel-srpm-macros-0:1.0-27.f 100% |  79.7 KiB/s |   8.9 KiB |  00m00s
[104/182] lua-srpm-macros-0:1-16.fc43.n 100% |  81.1 KiB/s |   8.8 KiB |  00m00s
[105/182] ocaml-srpm-macros-0:11-2.fc43 100% |  87.4 KiB/s |   9.3 KiB |  00m00s
[106/182] openblas-srpm-macros-0:2-20.f 100% |  69.7 KiB/s |   7.6 KiB |  00m00s
[107/182] package-notes-srpm-macros-0:0 100% |  82.4 KiB/s |   9.0 KiB |  00m00s
[108/182] perl-srpm-macros-0:1-60.fc43. 100% |  72.1 KiB/s |   8.3 KiB |  00m00s
[109/182] pyproject-srpm-macros-0:1.18. 100% | 111.9 KiB/s |  13.3 KiB |  00m00s
[110/182] python-srpm-macros-0:3.14-9.f 100% | 200.1 KiB/s |  23.8 KiB |  00m00s
[111/182] qt5-srpm-macros-0:5.15.18-1.f 100% |  71.7 KiB/s |   8.6 KiB |  00m00s
[112/182] qt6-srpm-macros-0:6.10.1-1.fc 100% |  76.1 KiB/s |   9.4 KiB |  00m00s
[113/182] rust-srpm-macros-0:28.4-1.fc4 100% |  92.3 KiB/s |  10.9 KiB |  00m00s
[114/182] tree-sitter-srpm-macros-0:0.4 100% | 112.2 KiB/s |  13.4 KiB |  00m00s
[115/182] zig-srpm-macros-0:1-7.fc44.no 100% |  71.6 KiB/s |   8.6 KiB |  00m00s
[116/182] zip-0:3.0-44.fc43.aarch64     100% |   2.2 MiB/s | 262.6 KiB |  00m00s
[117/182] R-srpm-macros-0:1.3.4-1.fc44. 100% |  84.7 KiB/s |  10.5 KiB |  00m00s
[118/182] cmake-srpm-macros-0:3.31.10-3 100% |  83.5 KiB/s |  10.4 KiB |  00m00s
[119/182] pkgconf-0:2.3.0-3.fc43.aarch6 100% | 352.4 KiB/s |  44.4 KiB |  00m00s
[120/182] pkgconf-m4-0:2.3.0-3.fc43.noa 100% | 103.0 KiB/s |  13.9 KiB |  00m00s
[121/182] libpkgconf-0:2.3.0-3.fc43.aar 100% | 280.6 KiB/s |  37.9 KiB |  00m00s
[122/182] ed-0:1.22.4-1.fc44.aarch64    100% | 584.7 KiB/s |  83.6 KiB |  00m00s
[123/182] libattr-0:2.5.2-6.fc43.aarch6 100% | 130.3 KiB/s |  17.7 KiB |  00m00s
[124/182] libsepol-0:3.9-2.fc43.aarch64 100% |   2.3 MiB/s | 323.6 KiB |  00m00s
[125/182] pcre2-0:10.47-1.fc44.aarch64  100% |   1.8 MiB/s | 246.2 KiB |  00m00s
[126/182] pcre2-syntax-0:10.47-1.fc44.n 100% |   1.2 MiB/s | 164.7 KiB |  00m00s
[127/182] lz4-libs-0:1.10.0-3.fc43.aarc 100% | 640.9 KiB/s |  79.5 KiB |  00m00s
[128/182] openssl-libs-1:3.5.4-1.fc44.a 100% |   9.8 MiB/s |   2.4 MiB |  00m00s
[129/182] libxml2-0:2.12.10-5.fc44.aarc 100% |   3.5 MiB/s | 678.7 KiB |  00m00s
[130/182] tpm2-tss-0:4.1.3-8.fc43.aarch 100% |   2.9 MiB/s | 395.9 KiB |  00m00s
[131/182] libassuan-0:2.5.7-4.fc43.aarc 100% | 527.9 KiB/s |  66.5 KiB |  00m00s
[132/182] libgpg-error-0:1.58-1.fc44.aa 100% |   2.0 MiB/s | 243.3 KiB |  00m00s
[133/182] libgcrypt-0:1.11.2-1.fc44.aar 100% |   2.1 MiB/s | 519.6 KiB |  00m00s
[134/182] npth-0:1.8-3.fc43.aarch64     100% | 208.4 KiB/s |  25.0 KiB |  00m00s
[135/182] libksba-0:1.6.7-4.fc43.aarch6 100% |   1.4 MiB/s | 157.5 KiB |  00m00s
[136/182] openldap-0:2.6.10-6.fc44.aarc 100% |   2.0 MiB/s | 251.3 KiB |  00m00s
[137/182] gmp-1:6.3.0-4.fc44.aarch64    100% |   2.3 MiB/s | 271.3 KiB |  00m00s
[138/182] gnutls-0:3.8.11-6.fc44.aarch6 100% |   5.5 MiB/s |   1.3 MiB |  00m00s
[139/182] mpfr-0:4.2.2-2.fc43.aarch64   100% |   2.5 MiB/s | 322.0 KiB |  00m00s
[140/182] elfutils-default-yama-scope-0 100% | 101.4 KiB/s |  11.8 KiB |  00m00s
[141/182] json-c-0:0.18-7.fc43.aarch64  100% | 366.9 KiB/s |  45.1 KiB |  00m00s
[142/182] gnulib-l10n-0:20241231-1.fc44 100% |   1.2 MiB/s | 143.0 KiB |  00m00s
[143/182] alternatives-0:1.33-3.fc44.aa 100% | 325.1 KiB/s |  40.3 KiB |  00m00s
[144/182] jansson-0:2.14-3.fc43.aarch64 100% | 364.8 KiB/s |  46.7 KiB |  00m00s
[145/182] libusb1-0:1.0.29-4.fc44.aarch 100% | 591.8 KiB/s |  77.5 KiB |  00m00s
[146/182] ca-certificates-0:2025.2.80_v 100% |   7.2 MiB/s | 973.8 KiB |  00m00s
[147/182] crypto-policies-0:20251128-1. 100% | 574.3 KiB/s |  74.7 KiB |  00m00s
[148/182] cyrus-sasl-lib-0:2.1.28-33.fc 100% |   4.1 MiB/s | 773.3 KiB |  00m00s
[149/182] libevent-0:2.1.12-16.fc43.aar 100% |   2.3 MiB/s | 253.4 KiB |  00m00s
[150/182] libtool-ltdl-0:2.5.4-9.fc44.a 100% | 355.3 KiB/s |  35.5 KiB |  00m00s
[151/182] libidn2-0:2.3.8-2.fc43.aarch6 100% |   1.7 MiB/s | 168.7 KiB |  00m00s
[152/182] libtasn1-0:4.20.0-2.fc43.aarc 100% | 753.2 KiB/s |  73.8 KiB |  00m00s
[153/182] libunistring-0:1.1-10.fc43.aa 100% |   3.6 MiB/s | 539.2 KiB |  00m00s
[154/182] nettle-0:3.10.1-2.fc43.aarch6 100% |   3.9 MiB/s | 425.7 KiB |  00m00s
[155/182] p11-kit-0:0.25.8-1.fc44.aarch 100% |   4.1 MiB/s | 478.5 KiB |  00m00s
[156/182] p11-kit-trust-0:0.25.8-1.fc44 100% |   1.2 MiB/s | 138.6 KiB |  00m00s
[157/182] gdbm-libs-1:1.23-10.fc43.aarc 100% | 500.1 KiB/s |  56.0 KiB |  00m00s
[158/182] libffi-0:3.5.2-1.fc44.aarch64 100% | 364.6 KiB/s |  39.4 KiB |  00m00s
[159/182] fedora-release-0:44-0.10.noar 100% | 135.0 KiB/s |  13.5 KiB |  00m00s
[160/182] systemd-standalone-sysusers-0 100% |   1.4 MiB/s | 138.8 KiB |  00m00s
[161/182] xxhash-libs-0:0.8.3-3.fc43.aa 100% | 374.6 KiB/s |  34.5 KiB |  00m00s
[162/182] fedora-release-identity-basic 100% | 156.9 KiB/s |  14.3 KiB |  00m00s
[163/182] libcurl-0:8.18.0-1.fc44.aarch 100% |   4.6 MiB/s | 423.5 KiB |  00m00s
[164/182] libnghttp2-0:1.68.0-2.fc44.aa 100% | 760.8 KiB/s |  72.3 KiB |  00m00s
[165/182] selinux-policy-0:42.21-1.fc44 100% | 713.4 KiB/s |  67.1 KiB |  00m00s
[166/182] gdb-minimal-0:17.1-1.fc44.aar 100% |  10.6 MiB/s |   4.4 MiB |  00m00s
[167/182] rpm-plugin-selinux-0:6.0.1-1. 100% | 220.0 KiB/s |  19.4 KiB |  00m00s
[168/182] policycoreutils-0:3.9-5.fc44. 100% |   2.2 MiB/s | 191.9 KiB |  00m00s
[169/182] libselinux-utils-0:3.9-6.fc44 100% |   1.4 MiB/s | 112.7 KiB |  00m00s
[170/182] selinux-policy-targeted-0:42. 100% |  21.8 MiB/s |   6.6 MiB |  00m00s
[171/182] krb5-libs-0:1.21.3-11.fc44.aa 100% |   9.3 MiB/s | 749.2 KiB |  00m00s
[172/182] libbrotli-0:1.2.0-1.fc44.aarc 100% |   4.3 MiB/s | 350.2 KiB |  00m00s
[173/182] libpsl-0:0.21.5-6.fc43.aarch6 100% | 794.2 KiB/s |  65.1 KiB |  00m00s
[174/182] libssh-0:0.11.3-1.fc44.aarch6 100% |   2.9 MiB/s | 230.6 KiB |  00m00s
[175/182] libssh-config-0:0.11.3-1.fc44 100% | 123.1 KiB/s |   9.1 KiB |  00m00s
[176/182] ngtcp2-0:1.19.0-1.fc44.aarch6 100% |   1.9 MiB/s | 144.9 KiB |  00m00s
[177/182] ngtcp2-crypto-ossl-0:1.19.0-1 100% | 373.7 KiB/s |  25.4 KiB |  00m00s
[178/182] libnghttp3-0:1.14.0-1.fc44.aa 100% | 945.9 KiB/s |  69.1 KiB |  00m00s
[179/182] keyutils-libs-0:1.6.3-6.fc43. 100% | 420.2 KiB/s |  31.5 KiB |  00m00s
[180/182] libcom_err-0:1.47.3-3.fc44.aa 100% | 335.9 KiB/s |  26.9 KiB |  00m00s
[181/182] libverto-0:0.3.2-11.fc43.aarc 100% | 229.5 KiB/s |  20.4 KiB |  00m00s
[182/182] publicsuffix-list-dafsa-0:202 100% | 664.6 KiB/s |  59.2 KiB |  00m00s
--------------------------------------------------------------------------------
[182/182] Total                         100% |   6.2 MiB/s |  65.1 MiB |  00m10s
Running transaction
[  1/184] Verify package files          100% | 784.0   B/s | 182.0   B |  00m00s
[  2/184] Prepare transaction           100% |   2.2 KiB/s | 182.0   B |  00m00s
[  3/184] Installing libgcc-0:16.0.1-0. 100% | 218.7 MiB/s | 223.9 KiB |  00m00s
[  4/184] Installing publicsuffix-list- 100% |  68.2 MiB/s |  69.8 KiB |  00m00s
[  5/184] Installing libssh-config-0:0. 100% |   0.0   B/s | 816.0   B |  00m00s
[  6/184] Installing fedora-release-ide 100% |   0.0   B/s | 920.0   B |  00m00s
[  7/184] Installing fedora-gpg-keys-0: 100% |  29.1 MiB/s | 179.0 KiB |  00m00s
[  8/184] Installing fedora-repos-rawhi 100% |   0.0   B/s |   2.4 KiB |  00m00s
[  9/184] Installing fedora-repos-0:44- 100% |   0.0   B/s |   5.7 KiB |  00m00s
[ 10/184] Installing fedora-release-com 100% |  24.3 MiB/s |  24.9 KiB |  00m00s
[ 11/184] Installing fedora-release-0:4 100% |  12.1 KiB/s | 124.0   B |  00m00s
>>> Running sysusers scriptlet: setup-0:2.15.0-27.fc44.noarch                   
>>> Finished sysusers scriptlet: setup-0:2.15.0-27.fc44.noarch                  
>>> Scriptlet output:                                                           
>>> Creating group 'adm' with GID 4.                                            
>>> Creating group 'audio' with GID 63.                                         
>>> Creating group 'cdrom' with GID 11.                                         
>>> Creating group 'clock' with GID 103.                                        
>>> Creating group 'dialout' with GID 18.                                       
>>> Creating group 'disk' with GID 6.                                           
>>> Creating group 'floppy' with GID 19.                                        
>>> Creating group 'ftp' with GID 50.                                           
>>> Creating group 'games' with GID 20.                                         
>>> Creating group 'input' with GID 104.                                        
>>> Creating group 'kmem' with GID 9.                                           
>>> Creating group 'kvm' with GID 36.                                           
>>> Creating group 'lock' with GID 54.                                          
>>> Creating group 'lp' with GID 7.                                             
>>> Creating group 'mail' with GID 12.                                          
>>> Creating group 'man' with GID 15.                                           
>>> Creating group 'mem' with GID 8.                                            
>>> Creating group 'nobody' with GID 65534.                                     
>>> Creating group 'render' with GID 105.                                       
>>> Creating group 'root' with GID 0.                                           
>>> Creating group 'sgx' with GID 106.                                          
>>> Creating group 'sys' with GID 3.                                            
>>> Creating group 'tape' with GID 33.                                          
>>> Creating group 'tty' with GID 5.                                            
>>> Creating group 'users' with GID 100.                                        
>>> Creating group 'utmp' with GID 22.                                          
>>> Creating group 'video' with GID 39.                                         
>>> Creating group 'wheel' with GID 10.                                         
>>> Creating user 'adm' (adm) with UID 3 and GID 4.                             
>>> Creating group 'bin' with GID 1.                                            
>>> Creating user 'bin' (bin) with UID 1 and GID 1.                             
>>> Creating group 'daemon' with GID 2.                                         
>>> Creating user 'daemon' (daemon) with UID 2 and GID 2.                       
>>> Creating user 'ftp' (FTP User) with UID 14 and GID 50.                      
>>> Creating user 'games' (games) with UID 12 and GID 100.                      
>>> Creating user 'halt' (halt) with UID 7 and GID 0.                           
>>> Creating user 'lp' (lp) with UID 4 and GID 7.                               
>>> Creating user 'mail' (mail) with UID 8 and GID 12.                          
>>> Creating user 'nobody' (Kernel Overflow User) with UID 65534 and GID 65534. 
>>> Creating user 'operator' (operator) with UID 11 and GID 0.                  
>>> Creating user 'root' (Super User) with UID 0 and GID 0.                     
>>> Creating user 'shutdown' (shutdown) with UID 6 and GID 0.                   
>>> Creating user 'sync' (sync) with UID 5 and GID 0.                           
>>>                                                                             
[ 12/184] Installing setup-0:2.15.0-27. 100% |  37.5 MiB/s | 730.6 KiB |  00m00s
>>> [RPM] /etc/hosts created as /etc/hosts.rpmnew                               
[ 13/184] Installing filesystem-0:3.18- 100% |   1.9 MiB/s | 212.8 KiB |  00m00s
[ 14/184] Installing gnulib-l10n-0:2024 100% | 129.3 MiB/s | 661.9 KiB |  00m00s
[ 15/184] Installing coreutils-common-0 100% | 287.9 MiB/s |  11.2 MiB |  00m00s
[ 16/184] Installing pcre2-syntax-0:10. 100% | 277.7 MiB/s | 284.3 KiB |  00m00s
[ 17/184] Installing pkgconf-m4-0:2.3.0 100% |   0.0   B/s |  14.8 KiB |  00m00s
[ 18/184] Installing rust-srpm-macros-0 100% |   0.0   B/s |   6.4 KiB |  00m00s
[ 19/184] Installing qt6-srpm-macros-0: 100% |   0.0   B/s | 740.0   B |  00m00s
[ 20/184] Installing qt5-srpm-macros-0: 100% |   0.0   B/s | 776.0   B |  00m00s
[ 21/184] Installing perl-srpm-macros-0 100% |   0.0   B/s |   1.1 KiB |  00m00s
[ 22/184] Installing package-notes-srpm 100% |   0.0   B/s |   2.0 KiB |  00m00s
[ 23/184] Installing openblas-srpm-macr 100% |   0.0   B/s | 392.0   B |  00m00s
[ 24/184] Installing ocaml-srpm-macros- 100% |   0.0   B/s |   2.1 KiB |  00m00s
[ 25/184] Installing kernel-srpm-macros 100% |   0.0   B/s |   2.3 KiB |  00m00s
[ 26/184] Installing gnat-srpm-macros-0 100% |   0.0   B/s |   1.3 KiB |  00m00s
[ 27/184] Installing ghc-srpm-macros-0: 100% |   0.0   B/s |   1.0 KiB |  00m00s
[ 28/184] Installing gap-srpm-macros-0: 100% |   0.0   B/s |   2.7 KiB |  00m00s
[ 29/184] Installing fpc-srpm-macros-0: 100% |   0.0   B/s | 420.0   B |  00m00s
[ 30/184] Installing ansible-srpm-macro 100% |  35.4 MiB/s |  36.2 KiB |  00m00s
[ 31/184] Installing ncurses-base-0:6.5 100% |  49.3 MiB/s | 353.5 KiB |  00m00s
[ 32/184] Installing bash-0:5.3.9-1.fc4 100% | 205.7 MiB/s |   8.4 MiB |  00m00s
[ 33/184] Installing glibc-common-0:2.4 100% |  57.6 MiB/s |   1.3 MiB |  00m00s
[ 34/184] Installing glibc-gconv-extra- 100% | 380.1 MiB/s |  18.6 MiB |  00m00s
[ 35/184] Installing glibc-0:2.42.9000- 100% | 141.8 MiB/s |   6.4 MiB |  00m00s
[ 36/184] Installing ncurses-libs-0:6.5 100% | 249.5 MiB/s |   1.2 MiB |  00m00s
[ 37/184] Installing glibc-minimal-lang 100% |   0.0   B/s | 124.0   B |  00m00s
[ 38/184] Installing zlib-ng-compat-0:2 100% | 131.0 MiB/s | 134.1 KiB |  00m00s
[ 39/184] Installing bzip2-libs-0:1.0.8 100% |  72.0 MiB/s |  73.8 KiB |  00m00s
[ 40/184] Installing libgpg-error-0:1.5 100% |  48.6 MiB/s | 995.5 KiB |  00m00s
[ 41/184] Installing libstdc++-0:16.0.1 100% | 315.9 MiB/s |   2.8 MiB |  00m00s
[ 42/184] Installing libassuan-0:2.5.7- 100% | 212.6 MiB/s | 217.7 KiB |  00m00s
[ 43/184] Installing libgcrypt-0:1.11.2 100% | 239.1 MiB/s |   1.2 MiB |  00m00s
[ 44/184] Installing readline-0:8.3-3.f 100% | 184.1 MiB/s | 565.6 KiB |  00m00s
[ 45/184] Installing libuuid-0:2.41.3-1 100% |  68.6 MiB/s |  70.3 KiB |  00m00s
[ 46/184] Installing xz-libs-1:5.8.2-1. 100% | 197.7 MiB/s | 202.5 KiB |  00m00s
[ 47/184] Installing gmp-1:6.3.0-4.fc44 100% | 214.9 MiB/s | 660.2 KiB |  00m00s
[ 48/184] Installing popt-0:1.19-9.fc43 100% |  49.3 MiB/s | 151.4 KiB |  00m00s
[ 49/184] Installing libzstd-0:1.5.7-3. 100% | 280.5 MiB/s | 861.7 KiB |  00m00s
[ 50/184] Installing elfutils-libelf-0: 100% | 286.1 MiB/s |   1.1 MiB |  00m00s
[ 51/184] Installing npth-0:1.8-3.fc43. 100% |  92.4 MiB/s |  94.6 KiB |  00m00s
[ 52/184] Installing libblkid-0:2.41.3- 100% | 142.3 MiB/s | 291.4 KiB |  00m00s
[ 53/184] Installing libxcrypt-0:4.5.2- 100% | 134.8 MiB/s | 276.1 KiB |  00m00s
[ 54/184] Installing systemd-libs-0:259 100% | 273.6 MiB/s |   2.5 MiB |  00m00s
[ 55/184] Installing sqlite-libs-0:3.51 100% | 250.2 MiB/s |   1.5 MiB |  00m00s
[ 56/184] Installing libsepol-0:3.9-2.f 100% | 263.9 MiB/s | 810.8 KiB |  00m00s
[ 57/184] Installing gnupg2-gpgconf-0:2 100% |  18.6 MiB/s | 323.8 KiB |  00m00s
[ 58/184] Installing libattr-0:2.5.2-6. 100% |  67.8 MiB/s |  69.4 KiB |  00m00s
[ 59/184] Installing libacl-0:2.3.2-4.f 100% |  67.2 MiB/s |  68.8 KiB |  00m00s
[ 60/184] Installing pcre2-0:10.47-1.fc 100% | 233.0 MiB/s | 715.9 KiB |  00m00s
[ 61/184] Installing libselinux-0:3.9-6 100% | 197.5 MiB/s | 202.2 KiB |  00m00s
[ 62/184] Installing grep-0:3.12-2.fc43 100% |  47.2 MiB/s |   1.0 MiB |  00m00s
[ 63/184] Installing sed-0:4.9-6.fc44.a 100% |  41.0 MiB/s | 881.4 KiB |  00m00s
[ 64/184] Installing findutils-1:4.10.0 100% |  80.0 MiB/s |   1.9 MiB |  00m00s
[ 65/184] Installing libtasn1-0:4.20.0- 100% | 108.5 MiB/s | 222.2 KiB |  00m00s
[ 66/184] Installing libunistring-0:1.1 100% | 291.0 MiB/s |   1.7 MiB |  00m00s
[ 67/184] Installing libidn2-0:2.3.8-2. 100% |  42.6 MiB/s | 566.7 KiB |  00m00s
[ 68/184] Installing crypto-policies-0: 100% |  22.0 MiB/s | 157.7 KiB |  00m00s
[ 69/184] Installing xz-1:5.8.2-1.fc44. 100% |  57.9 MiB/s |   1.4 MiB |  00m00s
[ 70/184] Installing libmount-0:2.41.3- 100% | 205.6 MiB/s | 421.1 KiB |  00m00s
[ 71/184] Installing gnupg2-verify-0:2. 100% |  21.0 MiB/s | 365.7 KiB |  00m00s
[ 72/184] Installing dwz-0:0.16-2.fc43. 100% |  18.6 MiB/s | 324.0 KiB |  00m00s
[ 73/184] Installing mpfr-0:4.2.2-2.fc4 100% | 184.9 MiB/s | 757.2 KiB |  00m00s
[ 74/184] Installing gawk-0:5.3.2-2.fc4 100% |  99.3 MiB/s |   2.6 MiB |  00m00s
[ 75/184] Installing libksba-0:1.6.7-4. 100% | 195.8 MiB/s | 401.0 KiB |  00m00s
[ 76/184] Installing unzip-0:6.0-68.fc4 100% |  27.2 MiB/s | 473.8 KiB |  00m00s
[ 77/184] Installing file-libs-0:5.46-8 100% | 516.6 MiB/s |  11.9 MiB |  00m00s
[ 78/184] Installing file-0:5.46-8.fc44 100% |   8.1 MiB/s | 141.7 KiB |  00m00s
[ 79/184] Installing diffutils-0:3.12-3 100% |  70.6 MiB/s |   1.6 MiB |  00m00s
[ 80/184] Installing libsmartcols-0:2.4 100% | 110.0 MiB/s | 225.4 KiB |  00m00s
[ 81/184] Installing libcap-ng-0:0.9-2. 100% | 158.7 MiB/s | 162.5 KiB |  00m00s
[ 82/184] Installing audit-libs-0:4.1.2 100% | 239.1 MiB/s | 489.6 KiB |  00m00s
[ 83/184] Installing libsemanage-0:3.9- 100% | 176.7 MiB/s | 361.9 KiB |  00m00s
[ 84/184] Installing libeconf-0:0.7.9-2 100% |  80.7 MiB/s |  82.6 KiB |  00m00s
[ 85/184] Installing pam-libs-0:1.7.1-4 100% | 219.7 MiB/s | 225.0 KiB |  00m00s
[ 86/184] Installing libcap-0:2.77-1.fc 100% |  27.9 MiB/s | 514.0 KiB |  00m00s
[ 87/184] Installing lua-libs-0:5.4.8-4 100% | 161.8 MiB/s | 331.4 KiB |  00m00s
[ 88/184] Installing json-c-0:0.18-7.fc 100% | 136.7 MiB/s | 139.9 KiB |  00m00s
[ 89/184] Installing alternatives-0:1.3 100% |   5.6 MiB/s |  91.8 KiB |  00m00s
[ 90/184] Installing libffi-0:3.5.2-1.f 100% |  76.8 MiB/s | 157.3 KiB |  00m00s
[ 91/184] Installing p11-kit-0:0.25.8-1 100% |  89.7 MiB/s |   2.5 MiB |  00m00s
[ 92/184] Installing p11-kit-trust-0:0. 100% |  18.6 MiB/s | 532.0 KiB |  00m00s
[ 93/184] Installing ngtcp2-0:1.19.0-1. 100% | 167.3 MiB/s | 342.6 KiB |  00m00s
[ 94/184] Installing openssl-libs-1:3.5 100% | 285.4 MiB/s |   7.4 MiB |  00m00s
[ 95/184] Installing coreutils-0:9.9-2. 100% | 163.1 MiB/s |   8.2 MiB |  00m00s
[ 96/184] Installing ca-certificates-0: 100% |   1.4 MiB/s |   2.5 MiB |  00m02s
[ 97/184] Installing gzip-0:1.14-1.fc44 100% |  21.6 MiB/s | 443.2 KiB |  00m00s
[ 98/184] Installing libfsverity-0:1.6- 100% |  67.8 MiB/s |  69.4 KiB |  00m00s
[ 99/184] Installing rpm-sequoia-0:1.10 100% | 288.3 MiB/s |   2.3 MiB |  00m00s
[100/184] Installing libevent-0:2.1.12- 100% | 271.3 MiB/s |   1.1 MiB |  00m00s
[101/184] Installing ngtcp2-crypto-ossl 100% |  66.7 MiB/s |  68.3 KiB |  00m00s
[102/184] Installing util-linux-core-0: 100% |  94.7 MiB/s |   2.5 MiB |  00m00s
[103/184] Installing zip-0:3.0-44.fc43. 100% |  39.4 MiB/s | 766.4 KiB |  00m00s
[104/184] Installing gnupg2-keyboxd-0:2 100% |  25.4 MiB/s | 234.5 KiB |  00m00s
[105/184] Installing libpsl-0:0.21.5-6. 100% |  65.2 MiB/s | 133.6 KiB |  00m00s
[106/184] Installing tar-2:1.35-6.fc43. 100% | 100.1 MiB/s |   3.0 MiB |  00m00s
[107/184] Installing linkdupes-0:0.7.2- 100% |  40.1 MiB/s | 780.8 KiB |  00m00s
[108/184] Installing libselinux-utils-0 100% |  64.6 MiB/s |   1.4 MiB |  00m00s
[109/184] Installing liblastlog2-0:2.41 100% |  15.2 MiB/s | 139.7 KiB |  00m00s
[110/184] Installing libusb1-0:1.0.29-4 100% |  14.7 MiB/s | 180.6 KiB |  00m00s
>>> Running sysusers scriptlet: tpm2-tss-0:4.1.3-8.fc43.aarch64                 
>>> Finished sysusers scriptlet: tpm2-tss-0:4.1.3-8.fc43.aarch64                
>>> Scriptlet output:                                                           
>>> Creating group 'tss' with GID 59.                                           
>>> Creating user 'tss' (Account used for TPM access) with UID 59 and GID 59.   
>>>                                                                             
[111/184] Installing tpm2-tss-0:4.1.3-8 100% | 215.9 MiB/s |   2.2 MiB |  00m00s
[112/184] Installing gnupg2-gpg-agent-0 100% |  28.6 MiB/s | 850.7 KiB |  00m00s
[113/184] Installing ima-evm-utils-libs 100% |  91.8 MiB/s |  94.0 KiB |  00m00s
[114/184] Installing systemd-standalone 100% |  19.0 MiB/s | 330.2 KiB |  00m00s
[115/184] Installing rpm-libs-0:6.0.1-1 100% | 243.4 MiB/s | 997.1 KiB |  00m00s
[116/184] Installing libfdisk-0:2.41.3- 100% | 136.6 MiB/s | 419.8 KiB |  00m00s
[117/184] Installing util-linux-0:2.41. 100% | 122.4 MiB/s |   6.9 MiB |  00m00s
[118/184] Installing policycoreutils-0: 100% |  37.0 MiB/s |   1.3 MiB |  00m00s
[119/184] Installing selinux-policy-0:4 100% |   1.1 MiB/s |  33.6 KiB |  00m00s
[120/184] Installing selinux-policy-tar 100% | 122.6 MiB/s |  14.7 MiB |  00m00s
[121/184] Installing zstd-0:1.5.7-3.fc4 100% |  25.6 MiB/s | 577.6 KiB |  00m00s
[122/184] Installing nettle-0:3.10.1-2. 100% | 250.1 MiB/s | 768.4 KiB |  00m00s
[123/184] Installing gnutls-0:3.8.11-6. 100% | 302.9 MiB/s |   3.6 MiB |  00m00s
[124/184] Installing libxml2-0:2.12.10- 100% |  86.0 MiB/s |   1.9 MiB |  00m00s
[125/184] Installing bzip2-0:1.0.8-21.f 100% |   9.5 MiB/s | 175.8 KiB |  00m00s
[126/184] Installing add-determinism-0: 100% |  86.1 MiB/s |   2.0 MiB |  00m00s
[127/184] Installing build-reproducibil 100% |   1.5 MiB/s |   1.5 KiB |  00m00s
[128/184] Installing cpio-0:2.15-6.fc43 100% |  52.2 MiB/s |   1.1 MiB |  00m00s
[129/184] Installing libgomp-0:16.0.1-0 100% | 288.8 MiB/s | 591.5 KiB |  00m00s
[130/184] Installing libpkgconf-0:2.3.0 100% | 132.0 MiB/s | 135.1 KiB |  00m00s
[131/184] Installing pkgconf-0:2.3.0-3. 100% |   7.0 MiB/s | 114.9 KiB |  00m00s
[132/184] Installing pkgconf-pkg-config 100% | 110.8 KiB/s |   1.8 KiB |  00m00s
[133/184] Installing ed-0:1.22.4-1.fc44 100% |   9.2 MiB/s | 159.5 KiB |  00m00s
[134/184] Installing patch-0:2.8-3.fc44 100% |  15.2 MiB/s | 264.0 KiB |  00m00s
[135/184] Installing lz4-libs-0:1.10.0- 100% | 193.9 MiB/s | 198.5 KiB |  00m00s
[136/184] Installing libarchive-0:3.8.4 100% | 238.6 MiB/s | 977.2 KiB |  00m00s
[137/184] Installing jansson-0:2.14-3.f 100% |  92.3 MiB/s |  94.5 KiB |  00m00s
[138/184] Installing libtool-ltdl-0:2.5 100% |  92.7 MiB/s |  95.0 KiB |  00m00s
[139/184] Installing gdbm-libs-1:1.23-1 100% | 230.1 MiB/s | 235.6 KiB |  00m00s
[140/184] Installing cyrus-sasl-lib-0:2 100% | 100.7 MiB/s |   2.4 MiB |  00m00s
[141/184] Installing openldap-0:2.6.10- 100% | 186.9 MiB/s | 765.4 KiB |  00m00s
[142/184] Installing gnupg2-dirmngr-0:2 100% |  22.6 MiB/s | 648.7 KiB |  00m00s
[143/184] Installing gnupg2-0:2.4.9-1.f 100% | 157.5 MiB/s |   6.5 MiB |  00m00s
[144/184] Installing rpm-sign-libs-0:6. 100% |  67.0 MiB/s |  68.6 KiB |  00m00s
[145/184] Installing gpgverify-0:2.2-3. 100% |   9.2 MiB/s |   9.4 KiB |  00m00s
[146/184] Installing xxhash-libs-0:0.8. 100% |  85.3 MiB/s |  87.4 KiB |  00m00s
[147/184] Installing libnghttp2-0:1.68. 100% | 194.4 MiB/s | 199.1 KiB |  00m00s
[148/184] Installing libbrotli-0:1.2.0- 100% | 222.6 MiB/s | 911.8 KiB |  00m00s
[149/184] Installing libnghttp3-0:1.14. 100% | 203.1 MiB/s | 208.0 KiB |  00m00s
[150/184] Installing keyutils-libs-0:1. 100% |  97.4 MiB/s |  99.8 KiB |  00m00s
[151/184] Installing libcom_err-0:1.47. 100% | 109.7 MiB/s | 112.3 KiB |  00m00s
[152/184] Installing libverto-0:0.3.2-1 100% |  69.5 MiB/s |  71.2 KiB |  00m00s
[153/184] Installing krb5-libs-0:1.21.3 100% | 253.1 MiB/s |   2.5 MiB |  00m00s
[154/184] Installing libssh-0:0.11.3-1. 100% | 191.8 MiB/s | 589.1 KiB |  00m00s
[155/184] Installing libcurl-0:8.18.0-1 100% | 239.7 MiB/s | 982.0 KiB |  00m00s
[156/184] Installing curl-0:8.18.0-1.fc 100% |  15.7 MiB/s | 466.7 KiB |  00m00s
[157/184] Installing rpm-0:6.0.1-1.fc44 100% |  57.0 MiB/s |   2.8 MiB |  00m00s
[158/184] Installing efi-srpm-macros-0: 100% |  40.2 MiB/s |  41.2 KiB |  00m00s
[159/184] Installing java-srpm-macros-0 100% |   0.0   B/s |   1.1 KiB |  00m00s
[160/184] Installing lua-srpm-macros-0: 100% |   0.0   B/s |   1.9 KiB |  00m00s
[161/184] Installing tree-sitter-srpm-m 100% |   9.1 MiB/s |   9.3 KiB |  00m00s
[162/184] Installing zig-srpm-macros-0: 100% |   0.0   B/s |   1.9 KiB |  00m00s
[163/184] Installing cmake-srpm-macros- 100% |   0.0   B/s | 804.0   B |  00m00s
[164/184] Installing filesystem-srpm-ma 100% |  38.0 MiB/s |  38.9 KiB |  00m00s
[165/184] Installing elfutils-default-y 100% | 291.9 KiB/s |   2.0 KiB |  00m00s
[166/184] Installing elfutils-libs-0:0. 100% | 182.7 MiB/s | 748.4 KiB |  00m00s
[167/184] Installing elfutils-debuginfo 100% |   7.5 MiB/s | 146.1 KiB |  00m00s
[168/184] Installing elfutils-0:0.194-2 100% | 114.4 MiB/s |   3.2 MiB |  00m00s
[169/184] Installing binutils-0:2.45.50 100% | 262.4 MiB/s |  30.7 MiB |  00m00s
[170/184] Installing gdb-minimal-0:17.1 100% | 216.9 MiB/s |  13.7 MiB |  00m00s
[171/184] Installing debugedit-0:5.2-4. 100% |  17.4 MiB/s | 321.6 KiB |  00m00s
[172/184] Installing rpm-build-libs-0:6 100% | 129.4 MiB/s | 265.0 KiB |  00m00s
[173/184] Installing redhat-rpm-config- 100% |  61.8 MiB/s | 189.9 KiB |  00m00s
[174/184] Installing forge-srpm-macros- 100% |  39.3 MiB/s |  40.3 KiB |  00m00s
[175/184] Installing fonts-srpm-macros- 100% |  55.7 MiB/s |  57.0 KiB |  00m00s
[176/184] Installing go-srpm-macros-0:3 100% |  61.6 MiB/s |  63.0 KiB |  00m00s
[177/184] Installing rpm-build-0:6.0.1- 100% |  29.7 MiB/s | 608.2 KiB |  00m00s
[178/184] Installing pyproject-srpm-mac 100% |   2.4 MiB/s |   2.5 KiB |  00m00s
[179/184] Installing python-srpm-macros 100% |  51.7 MiB/s |  52.9 KiB |  00m00s
[180/184] Installing R-srpm-macros-0:1. 100% |   4.1 MiB/s |   4.2 KiB |  00m00s
[181/184] Installing rpm-plugin-selinux 100% |  67.4 MiB/s |  69.0 KiB |  00m00s
[182/184] Installing which-0:2.23-3.fc4 100% |   7.2 MiB/s | 125.6 KiB |  00m00s
[183/184] Installing shadow-utils-2:4.1 100% | 107.0 MiB/s |   4.5 MiB |  00m00s
[184/184] Installing info-0:7.2-7.fc44. 100% |  47.6 KiB/s | 422.0 KiB |  00m09s
Warning: skipped OpenPGP checks for 182 packages from repository: http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch
Complete!
Finish: installing minimal buildroot with dnf5
Start: creating root cache
Finish: creating root cache
Finish: chroot init
INFO: Installed packages:
INFO: R-srpm-macros-1.3.4-1.fc44.noarch
add-determinism-0.7.2-2.fc44.aarch64
alternatives-1.33-3.fc44.aarch64
ansible-srpm-macros-1-18.1.fc43.noarch
audit-libs-4.1.2-2.fc44.aarch64
bash-5.3.9-1.fc44.aarch64
binutils-2.45.50-16.fc44.aarch64
build-reproducibility-srpm-macros-0.7.2-2.fc44.noarch
bzip2-1.0.8-21.fc43.aarch64
bzip2-libs-1.0.8-21.fc43.aarch64
ca-certificates-2025.2.80_v9.0.304-2.fc44.noarch
cmake-srpm-macros-3.31.10-3.fc44.noarch
coreutils-9.9-2.fc44.aarch64
coreutils-common-9.9-2.fc44.aarch64
cpio-2.15-6.fc43.aarch64
crypto-policies-20251128-1.git19878fe.fc44.noarch
curl-8.18.0-1.fc44.aarch64
cyrus-sasl-lib-2.1.28-33.fc44.aarch64
debugedit-5.2-4.fc44.aarch64
diffutils-3.12-3.fc43.aarch64
dwz-0.16-2.fc43.aarch64
ed-1.22.4-1.fc44.aarch64
efi-srpm-macros-6-5.fc44.noarch
elfutils-0.194-2.fc44.aarch64
elfutils-debuginfod-client-0.194-2.fc44.aarch64
elfutils-default-yama-scope-0.194-2.fc44.noarch
elfutils-libelf-0.194-2.fc44.aarch64
elfutils-libs-0.194-2.fc44.aarch64
fedora-gpg-keys-44-0.1.noarch
fedora-release-44-0.10.noarch
fedora-release-common-44-0.10.noarch
fedora-release-identity-basic-44-0.10.noarch
fedora-repos-44-0.1.noarch
fedora-repos-rawhide-44-0.1.noarch
file-5.46-8.fc44.aarch64
file-libs-5.46-8.fc44.aarch64
filesystem-3.18-50.fc43.aarch64
filesystem-srpm-macros-3.18-50.fc43.noarch
findutils-4.10.0-6.fc43.aarch64
fonts-srpm-macros-5.0.0-1.fc44.noarch
forge-srpm-macros-0.4.0-3.fc43.noarch
fpc-srpm-macros-1.3-15.fc43.noarch
gap-srpm-macros-2-1.fc44.noarch
gawk-5.3.2-2.fc43.aarch64
gdb-minimal-17.1-1.fc44.aarch64
gdbm-libs-1.23-10.fc43.aarch64
ghc-srpm-macros-1.9.2-3.fc43.noarch
glibc-2.42.9000-22.fc44.aarch64
glibc-common-2.42.9000-22.fc44.aarch64
glibc-gconv-extra-2.42.9000-22.fc44.aarch64
glibc-minimal-langpack-2.42.9000-22.fc44.aarch64
gmp-6.3.0-4.fc44.aarch64
gnat-srpm-macros-7-1.fc44.noarch
gnulib-l10n-20241231-1.fc44.noarch
gnupg2-2.4.9-1.fc44.aarch64
gnupg2-dirmngr-2.4.9-1.fc44.aarch64
gnupg2-gpg-agent-2.4.9-1.fc44.aarch64
gnupg2-gpgconf-2.4.9-1.fc44.aarch64
gnupg2-keyboxd-2.4.9-1.fc44.aarch64
gnupg2-verify-2.4.9-1.fc44.aarch64
gnutls-3.8.11-6.fc44.aarch64
go-srpm-macros-3.8.0-1.fc44.noarch
gpgverify-2.2-3.fc43.noarch
grep-3.12-2.fc43.aarch64
gzip-1.14-1.fc44.aarch64
ima-evm-utils-libs-1.6.2-7.fc44.aarch64
info-7.2-7.fc44.aarch64
jansson-2.14-3.fc43.aarch64
java-srpm-macros-1-7.fc43.noarch
json-c-0.18-7.fc43.aarch64
kernel-srpm-macros-1.0-27.fc43.noarch
keyutils-libs-1.6.3-6.fc43.aarch64
krb5-libs-1.21.3-11.fc44.aarch64
libacl-2.3.2-4.fc43.aarch64
libarchive-3.8.4-1.fc44.aarch64
libassuan-2.5.7-4.fc43.aarch64
libattr-2.5.2-6.fc43.aarch64
libblkid-2.41.3-11.fc44.aarch64
libbrotli-1.2.0-1.fc44.aarch64
libcap-2.77-1.fc44.aarch64
libcap-ng-0.9-2.fc44.aarch64
libcom_err-1.47.3-3.fc44.aarch64
libcurl-8.18.0-1.fc44.aarch64
libeconf-0.7.9-2.fc43.aarch64
libevent-2.1.12-16.fc43.aarch64
libfdisk-2.41.3-11.fc44.aarch64
libffi-3.5.2-1.fc44.aarch64
libfsverity-1.6-3.fc43.aarch64
libgcc-16.0.1-0.2.fc44.aarch64
libgcrypt-1.11.2-1.fc44.aarch64
libgomp-16.0.1-0.2.fc44.aarch64
libgpg-error-1.58-1.fc44.aarch64
libidn2-2.3.8-2.fc43.aarch64
libksba-1.6.7-4.fc43.aarch64
liblastlog2-2.41.3-11.fc44.aarch64
libmount-2.41.3-11.fc44.aarch64
libnghttp2-1.68.0-2.fc44.aarch64
libnghttp3-1.14.0-1.fc44.aarch64
libpkgconf-2.3.0-3.fc43.aarch64
libpsl-0.21.5-6.fc43.aarch64
libselinux-3.9-6.fc44.aarch64
libselinux-utils-3.9-6.fc44.aarch64
libsemanage-3.9-4.fc44.aarch64
libsepol-3.9-2.fc43.aarch64
libsmartcols-2.41.3-11.fc44.aarch64
libssh-0.11.3-1.fc44.aarch64
libssh-config-0.11.3-1.fc44.noarch
libstdc++-16.0.1-0.2.fc44.aarch64
libtasn1-4.20.0-2.fc43.aarch64
libtool-ltdl-2.5.4-9.fc44.aarch64
libunistring-1.1-10.fc43.aarch64
libusb1-1.0.29-4.fc44.aarch64
libuuid-2.41.3-11.fc44.aarch64
libverto-0.3.2-11.fc43.aarch64
libxcrypt-4.5.2-2.fc44.aarch64
libxml2-2.12.10-5.fc44.aarch64
libzstd-1.5.7-3.fc44.aarch64
linkdupes-0.7.2-2.fc44.aarch64
lua-libs-5.4.8-4.fc44.aarch64
lua-srpm-macros-1-16.fc43.noarch
lz4-libs-1.10.0-3.fc43.aarch64
mpfr-4.2.2-2.fc43.aarch64
ncurses-base-6.5-8.20250614.fc44.noarch
ncurses-libs-6.5-8.20250614.fc44.aarch64
nettle-3.10.1-2.fc43.aarch64
ngtcp2-1.19.0-1.fc44.aarch64
ngtcp2-crypto-ossl-1.19.0-1.fc44.aarch64
npth-1.8-3.fc43.aarch64
ocaml-srpm-macros-11-2.fc43.noarch
openblas-srpm-macros-2-20.fc43.noarch
openldap-2.6.10-6.fc44.aarch64
openssl-libs-3.5.4-1.fc44.aarch64
p11-kit-0.25.8-1.fc44.aarch64
p11-kit-trust-0.25.8-1.fc44.aarch64
package-notes-srpm-macros-0.5-14.fc43.noarch
pam-libs-1.7.1-4.fc44.aarch64
patch-2.8-3.fc44.aarch64
pcre2-10.47-1.fc44.aarch64
pcre2-syntax-10.47-1.fc44.noarch
perl-srpm-macros-1-60.fc43.noarch
pkgconf-2.3.0-3.fc43.aarch64
pkgconf-m4-2.3.0-3.fc43.noarch
pkgconf-pkg-config-2.3.0-3.fc43.aarch64
policycoreutils-3.9-5.fc44.aarch64
popt-1.19-9.fc43.aarch64
publicsuffix-list-dafsa-20250616-2.fc43.noarch
pyproject-srpm-macros-1.18.6-1.fc44.noarch
python-srpm-macros-3.14-9.fc44.noarch
qt5-srpm-macros-5.15.18-1.fc44.noarch
qt6-srpm-macros-6.10.1-1.fc44.noarch
readline-8.3-3.fc44.aarch64
redhat-rpm-config-343-19.fc44.noarch
rpm-6.0.1-1.fc44.aarch64
rpm-build-6.0.1-1.fc44.aarch64
rpm-build-libs-6.0.1-1.fc44.aarch64
rpm-libs-6.0.1-1.fc44.aarch64
rpm-plugin-selinux-6.0.1-1.fc44.aarch64
rpm-sequoia-1.10.0-1.fc44.aarch64
rpm-sign-libs-6.0.1-1.fc44.aarch64
rust-srpm-macros-28.4-1.fc44.noarch
sed-4.9-6.fc44.aarch64
selinux-policy-42.21-1.fc44.noarch
selinux-policy-targeted-42.21-1.fc44.noarch
setup-2.15.0-27.fc44.noarch
shadow-utils-4.18.0-7.fc44.aarch64
sqlite-libs-3.51.0-1.fc44.aarch64
systemd-libs-259-1.fc44.aarch64
systemd-standalone-sysusers-259-1.fc44.aarch64
tar-1.35-6.fc43.aarch64
tpm2-tss-4.1.3-8.fc43.aarch64
tree-sitter-srpm-macros-0.4.2-1.fc43.noarch
unzip-6.0-68.fc44.aarch64
util-linux-2.41.3-11.fc44.aarch64
util-linux-core-2.41.3-11.fc44.aarch64
which-2.23-3.fc43.aarch64
xxhash-libs-0.8.3-3.fc43.aarch64
xz-5.8.2-1.fc44.aarch64
xz-libs-5.8.2-1.fc44.aarch64
zig-srpm-macros-1-7.fc44.noarch
zip-3.0-44.fc43.aarch64
zlib-ng-compat-2.3.2-2.fc44.aarch64
zstd-1.5.7-3.fc44.aarch64
Start: buildsrpm
Start: rpmbuild -bs
Building target platforms: aarch64
Building for target aarch64
setting SOURCE_DATE_EPOCH=1768608000
Wrote: /builddir/build/SRPMS/python-pyscf-2.11.0-2.fc44.src.rpm
Finish: rpmbuild -bs
INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan
INFO: /var/lib/mock/fedora-43-aarch64-1768641411.012166/root/var/log/dnf5.log
INFO: chroot_scan: creating tarball /var/lib/copr-rpmbuild/results/chroot_scan.tar.gz
/bin/tar: Removing leading `/' from member names
Finish: buildsrpm
INFO: Done(/var/lib/copr-rpmbuild/workspace/workdir-k42prp22/python-pyscf/python-pyscf.spec) Config(child) 0 minutes 43 seconds
INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results
INFO: Cleaning up build root ('cleanup_on_success=True')
Start: clean chroot
INFO: unmounting tmpfs.
Finish: clean chroot
INFO: Start(/var/lib/copr-rpmbuild/results/python-pyscf-2.11.0-2.fc44.src.rpm)  Config(fedora-43-aarch64)
Start(bootstrap): chroot init
INFO: mounting tmpfs at /var/lib/mock/fedora-43-aarch64-bootstrap-1768641411.012166/root.
INFO: reusing tmpfs at /var/lib/mock/fedora-43-aarch64-bootstrap-1768641411.012166/root.
INFO: calling preinit hooks
INFO: enabled root cache
INFO: enabled package manager cache
Start(bootstrap): cleaning package manager metadata
Finish(bootstrap): cleaning package manager metadata
Finish(bootstrap): chroot init
Start: chroot init
INFO: mounting tmpfs at /var/lib/mock/fedora-43-aarch64-1768641411.012166/root.
INFO: calling preinit hooks
INFO: enabled root cache
Start: unpacking root cache
Finish: unpacking root cache
INFO: enabled package manager cache
Start: cleaning package manager metadata
Finish: cleaning package manager metadata
INFO: enabled HW Info plugin
INFO: Buildroot is handled by package management downloaded with a bootstrap image:
  rpm-6.0.1-1.fc43.aarch64
  rpm-sequoia-1.10.0-1.fc43.aarch64
  dnf5-5.2.17.0-2.fc43.aarch64
  dnf5-plugins-5.2.17.0-2.fc43.aarch64
Finish: chroot init
Start: build phase for python-pyscf-2.11.0-2.fc44.src.rpm
Start: build setup for python-pyscf-2.11.0-2.fc44.src.rpm
Building target platforms: aarch64
Building for target aarch64
setting SOURCE_DATE_EPOCH=1768608000
Wrote: /builddir/build/SRPMS/python-pyscf-2.11.0-2.fc44.src.rpm
Updating and loading repositories:
 Additional repo http_kojipkgs_fedorapr 100% |  31.5 KiB/s |   3.9 KiB |  00m00s
 Copr repository                        100% |  12.4 KiB/s |   1.5 KiB |  00m00s
 fedora                                 100% |  27.8 KiB/s |  14.4 KiB |  00m01s
 updates                                100% |  31.6 KiB/s |   7.8 KiB |  00m00s
Repositories loaded.
Package                      Arch    Version              Repository                                                         Size
Installing:
 cmake                       aarch64 3.31.10-3.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  29.7 MiB
 flexiblas-devel             aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.0 MiB
 gcc-c++                     aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  43.7 MiB
 libcint-devel               aarch64 6.1.3-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 252.6 KiB
 libxc-devel                 aarch64 7.0.0-8.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 136.5 KiB
 python3-devel               aarch64 3.14.2-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.9 MiB
 python3-h5py                aarch64 3.15.1-2.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   4.9 MiB
 python3-numpy               aarch64 1:2.4.0-1.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  36.1 MiB
 python3-pytest              noarch  8.4.2-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  22.5 MiB
 python3-pytest-cov          noarch  7.0.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 175.3 KiB
 python3-scipy               aarch64 1.16.2-2.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  63.5 MiB
 python3-setuptools          noarch  80.9.0-2.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.6 MiB
 xcfun-devel                 aarch64 2.1.1-20.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 117.6 KiB
Installing dependencies:
 annobin-docs                noarch  13.05-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  99.2 KiB
 annobin-plugin-gcc          aarch64 13.05-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 707.8 KiB
 cmake-data                  noarch  3.31.10-3.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.4 MiB
 cmake-filesystem            aarch64 3.31.10-3.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   0.0   B
 cmake-rpm-macros            noarch  3.31.10-3.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   8.2 KiB
 cpp                         aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  40.0 MiB
 emacs-filesystem            aarch64 1:30.2-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   0.0   B
 expat                       aarch64 2.7.3-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 361.0 KiB
 flexiblas                   aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  38.0 KiB
 flexiblas-netlib            aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  14.4 MiB
 flexiblas-netlib64          aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  14.2 MiB
 flexiblas-openblas-openmp   aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  67.3 KiB
 flexiblas-openblas-openmp64 aarch64 3.5.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  67.3 KiB
 gcc                         aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 110.6 MiB
 gcc-plugin-annobin          aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  69.2 KiB
 glibc-devel                 aarch64 2.42.9000-22.fc44    http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.3 MiB
 hdf5                        aarch64 1.14.6-6.fc43        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   7.0 MiB
 jsoncpp                     aarch64 1.9.6-2.fc43         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 271.8 KiB
 kernel-headers              aarch64 6.19.0-0.rc5.38.fc44 http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.8 MiB
 libaec                      aarch64 1.1.4-4.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 154.1 KiB
 libasan                     aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.5 MiB
 libatomic                   aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  77.3 KiB
 libcint                     aarch64 6.1.3-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  29.3 MiB
 libgfortran                 aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.7 MiB
 liblzf                      aarch64 3.6-33.fc43          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 153.5 KiB
 libmpc                      aarch64 1.3.1-8.fc43         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 152.7 KiB
 libstdc++-devel             aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  37.9 MiB
 libubsan                    aarch64 16.0.1-0.2.fc44      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 475.8 KiB
 libuv                       aarch64 1:1.51.0-2.fc43      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 605.4 KiB
 libxc                       aarch64 7.0.0-8.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 103.1 MiB
 libxcrypt-devel             aarch64 4.5.2-2.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  31.0 KiB
 make                        aarch64 1:4.4.1-11.fc43      http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.8 MiB
 mpdecimal                   aarch64 4.0.1-2.fc43         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 281.2 KiB
 openblas                    aarch64 0.3.29-2.fc43        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 111.7 KiB
 openblas-openmp             aarch64 0.3.29-2.fc43        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  20.4 MiB
 openblas-openmp64           aarch64 0.3.29-2.fc43        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  20.2 MiB
 pyproject-rpm-macros        noarch  1.18.6-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 115.6 KiB
 python-pip-wheel            noarch  25.3-1.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.2 MiB
 python-rpm-macros           noarch  3.14-9.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  27.6 KiB
 python3                     aarch64 3.14.2-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  84.9 KiB
 python3-cached_property     noarch  2.0.1-6.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  35.2 KiB
 python3-charset-normalizer  noarch  3.4.4-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 356.2 KiB
 python3-coverage            aarch64 7.13.1-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.1 MiB
 python3-coverage+toml       aarch64 7.13.1-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   0.0   B
 python3-idna                noarch  3.11-1.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 738.4 KiB
 python3-iniconfig           noarch  2.3.0-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  49.3 KiB
 python3-libs                aarch64 3.14.2-1.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  45.1 MiB
 python3-numpy-f2py          aarch64 1:2.4.0-1.fc44       http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   2.1 MiB
 python3-packaging           noarch  25.0-7.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 607.4 KiB
 python3-platformdirs        noarch  4.4.0-2.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 182.4 KiB
 python3-pluggy              noarch  1.6.0-4.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 211.0 KiB
 python3-pooch               noarch  1.8.2-9.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 635.2 KiB
 python3-pygments            noarch  2.19.1-8.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  11.3 MiB
 python3-requests            noarch  2.32.5-2.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 476.9 KiB
 python3-rpm-generators      noarch  14-13.fc43           http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  81.7 KiB
 python3-rpm-macros          noarch  3.14-9.fc44          http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   6.5 KiB
 python3-six                 noarch  1.17.0-7.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 118.0 KiB
 python3-urllib3             noarch  2.6.3-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.1 MiB
 rhash                       aarch64 1.4.5-3.fc43         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch 394.8 KiB
 tzdata                      noarch  2025c-1.fc44         http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.2 MiB
 vim-filesystem              noarch  2:9.1.2068-1.fc44    http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch  40.0   B
 xcfun                       aarch64 2.1.1-20.fc44        http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch   1.7 MiB

Transaction Summary:
 Installing:        75 packages

Total size of inbound packages is 230 MiB. Need to download 230 MiB.
After this operation, 711 MiB extra will be used (install 711 MiB, remove 0 B).
[ 1/75] flexiblas-devel-0:3.5.0-1.fc44. 100% |   1.7 MiB/s | 225.3 KiB |  00m00s
[ 2/75] libcint-devel-0:6.1.3-1.fc44.aa 100% |   5.2 MiB/s | 209.0 KiB |  00m00s
[ 3/75] libxc-devel-0:7.0.0-8.fc44.aarc 100% |   1.9 MiB/s |  58.7 KiB |  00m00s
[ 4/75] python3-devel-0:3.14.2-1.fc44.a 100% |   8.2 MiB/s | 387.7 KiB |  00m00s
[ 5/75] cmake-0:3.31.10-3.fc44.aarch64  100% |  31.7 MiB/s |   8.5 MiB |  00m00s
[ 6/75] python3-h5py-0:3.15.1-2.fc44.aa 100% |  23.4 MiB/s |   1.0 MiB |  00m00s
[ 7/75] python3-pytest-0:8.4.2-1.fc44.n 100% |  46.4 MiB/s |   2.2 MiB |  00m00s
[ 8/75] gcc-c++-0:16.0.1-0.2.fc44.aarch 100% |  43.6 MiB/s |  15.7 MiB |  00m00s
[ 9/75] python3-pytest-cov-0:7.0.0-1.fc 100% |   1.4 MiB/s |  49.1 KiB |  00m00s
[10/75] python3-setuptools-0:80.9.0-2.f 100% |  43.7 MiB/s |   1.8 MiB |  00m00s
[11/75] python3-numpy-1:2.4.0-1.fc44.aa 100% |  39.5 MiB/s |   6.7 MiB |  00m00s
[12/75] xcfun-devel-0:2.1.1-20.fc44.aar 100% | 973.0 KiB/s |  37.0 KiB |  00m00s
[13/75] python3-scipy-0:1.16.2-2.fc44.a 100% | 111.7 MiB/s |  15.0 MiB |  00m00s
[14/75] cmake-filesystem-0:3.31.10-3.fc 100% | 363.9 KiB/s |  13.8 KiB |  00m00s
[15/75] cmake-data-0:3.31.10-3.fc44.noa 100% |  25.9 MiB/s |   1.9 MiB |  00m00s
[16/75] flexiblas-0:3.5.0-1.fc44.aarch6 100% | 720.5 KiB/s |  23.1 KiB |  00m00s
[17/75] flexiblas-netlib64-0:3.5.0-1.fc 100% |  75.6 MiB/s |   3.9 MiB |  00m00s
[18/75] flexiblas-netlib-0:3.5.0-1.fc44 100% |  50.3 MiB/s |   4.0 MiB |  00m00s
[19/75] libstdc++-devel-0:16.0.1-0.2.fc 100% |  41.3 MiB/s |   5.2 MiB |  00m00s
[20/75] libcint-0:6.1.3-1.fc44.aarch64  100% |  97.0 MiB/s |  26.2 MiB |  00m00s
[21/75] gcc-0:16.0.1-0.2.fc44.aarch64   100% | 103.6 MiB/s |  39.6 MiB |  00m00s
[22/75] python3-0:3.14.2-1.fc44.aarch64 100% | 466.9 KiB/s |  28.0 KiB |  00m00s
[23/75] python3-numpy-f2py-1:2.4.0-1.fc 100% |  11.7 MiB/s | 465.3 KiB |  00m00s
[24/75] python3-libs-0:3.14.2-1.fc44.aa 100% |  97.9 MiB/s |   9.4 MiB |  00m00s
[25/75] python3-coverage+toml-0:7.13.1- 100% | 153.9 KiB/s |   8.8 KiB |  00m00s
[26/75] python3-coverage-0:7.13.1-1.fc4 100% |   9.6 MiB/s | 423.8 KiB |  00m00s
[27/75] xcfun-0:2.1.1-20.fc44.aarch64   100% |  13.5 MiB/s | 662.5 KiB |  00m00s
[28/75] flexiblas-openblas-openmp-0:3.5 100% | 442.5 KiB/s |  16.4 KiB |  00m00s
[29/75] flexiblas-openblas-openmp64-0:3 100% | 432.3 KiB/s |  16.4 KiB |  00m00s
[30/75] libatomic-0:16.0.1-0.2.fc44.aar 100% | 623.0 KiB/s |  33.0 KiB |  00m00s
[31/75] libgfortran-0:16.0.1-0.2.fc44.a 100% |   8.4 MiB/s | 447.9 KiB |  00m00s
[32/75] cpp-0:16.0.1-0.2.fc44.aarch64   100% | 100.6 MiB/s |  13.2 MiB |  00m00s
[33/75] libxc-0:7.0.0-8.fc44.aarch64    100% |  89.9 MiB/s |  53.1 MiB |  00m01s
[34/75] python3-pooch-0:1.8.2-9.fc44.no 100% |   1.5 MiB/s | 127.1 KiB |  00m00s
[35/75] python3-pluggy-0:1.6.0-4.fc44.n 100% | 684.1 KiB/s |  56.1 KiB |  00m00s
[36/75] python3-iniconfig-0:2.3.0-1.fc4 100% | 898.0 KiB/s |  26.0 KiB |  00m00s
[37/75] python3-packaging-0:25.0-7.fc44 100% |   4.8 MiB/s | 151.2 KiB |  00m00s
[38/75] python3-pygments-0:2.19.1-8.fc4 100% |  62.6 MiB/s |   2.5 MiB |  00m00s
[39/75] python3-platformdirs-0:4.4.0-2. 100% |   1.4 MiB/s |  44.2 KiB |  00m00s
[40/75] python3-requests-0:2.32.5-2.fc4 100% |   4.3 MiB/s | 150.2 KiB |  00m00s
[41/75] expat-0:2.7.3-1.fc44.aarch64    100% |   3.7 MiB/s | 116.1 KiB |  00m00s
[42/75] mpdecimal-0:4.0.1-2.fc43.aarch6 100% |   2.9 MiB/s |  95.8 KiB |  00m00s
[43/75] python-pip-wheel-0:25.3-1.fc44. 100% |  29.8 MiB/s |   1.1 MiB |  00m00s
[44/75] tzdata-0:2025c-1.fc44.noarch    100% |  12.7 MiB/s | 429.7 KiB |  00m00s
[45/75] hdf5-0:1.14.6-6.fc43.aarch64    100% |  46.3 MiB/s |   1.8 MiB |  00m00s
[46/75] liblzf-0:3.6-33.fc43.aarch64    100% | 950.8 KiB/s |  27.6 KiB |  00m00s
[47/75] python3-cached_property-0:2.0.1 100% | 729.2 KiB/s |  20.4 KiB |  00m00s
[48/75] python3-six-0:1.17.0-7.fc44.noa 100% |   1.2 MiB/s |  41.8 KiB |  00m00s
[49/75] libaec-0:1.1.4-4.fc44.aarch64   100% |   1.0 MiB/s |  36.9 KiB |  00m00s
[50/75] libmpc-0:1.3.1-8.fc43.aarch64   100% |   2.0 MiB/s |  71.1 KiB |  00m00s
[51/75] glibc-devel-0:2.42.9000-22.fc44 100% |  13.5 MiB/s | 524.1 KiB |  00m00s
[52/75] libasan-0:16.0.1-0.2.fc44.aarch 100% |  13.0 MiB/s | 493.9 KiB |  00m00s
[53/75] libubsan-0:16.0.1-0.2.fc44.aarc 100% |   5.7 MiB/s | 205.5 KiB |  00m00s
[54/75] make-1:4.4.1-11.fc43.aarch64    100% |  18.7 MiB/s | 574.9 KiB |  00m00s
[55/75] openblas-openmp64-0:0.3.29-2.fc 100% |  73.8 MiB/s |   3.8 MiB |  00m00s
[56/75] emacs-filesystem-1:30.2-1.fc44. 100% | 271.4 KiB/s |   7.9 KiB |  00m00s
[57/75] openblas-openmp-0:0.3.29-2.fc43 100% |  71.8 MiB/s |   3.9 MiB |  00m00s
[58/75] vim-filesystem-2:9.1.2068-1.fc4 100% | 547.6 KiB/s |  15.3 KiB |  00m00s
[59/75] jsoncpp-0:1.9.6-2.fc43.aarch64  100% |   3.2 MiB/s |  92.2 KiB |  00m00s
[60/75] libuv-1:1.51.0-2.fc43.aarch64   100% |   8.0 MiB/s | 261.8 KiB |  00m00s
[61/75] rhash-0:1.4.5-3.fc43.aarch64    100% |   5.3 MiB/s | 191.5 KiB |  00m00s
[62/75] python3-charset-normalizer-0:3. 100% |   3.1 MiB/s | 109.6 KiB |  00m00s
[63/75] python3-idna-0:3.11-1.fc44.noar 100% |   3.2 MiB/s | 119.3 KiB |  00m00s
[64/75] python3-urllib3-0:2.6.3-1.fc44. 100% |   8.9 MiB/s | 282.9 KiB |  00m00s
[65/75] openblas-0:0.3.29-2.fc43.aarch6 100% |   1.4 MiB/s |  42.2 KiB |  00m00s
[66/75] kernel-headers-0:6.19.0-0.rc5.3 100% |  49.7 MiB/s |   1.5 MiB |  00m00s
[67/75] libxcrypt-devel-0:4.5.2-2.fc44. 100% |   1.1 MiB/s |  30.1 KiB |  00m00s
[68/75] gcc-plugin-annobin-0:16.0.1-0.2 100% |   1.4 MiB/s |  36.5 KiB |  00m00s
[69/75] pyproject-rpm-macros-0:1.18.6-1 100% |   1.8 MiB/s |  44.6 KiB |  00m00s
[70/75] python-rpm-macros-0:3.14-9.fc44 100% | 754.5 KiB/s |  19.6 KiB |  00m00s
[71/75] python3-rpm-macros-0:3.14-9.fc4 100% | 434.5 KiB/s |  12.2 KiB |  00m00s
[72/75] cmake-rpm-macros-0:3.31.10-3.fc 100% | 504.9 KiB/s |  13.6 KiB |  00m00s
[73/75] python3-rpm-generators-0:14-13. 100% | 984.0 KiB/s |  28.5 KiB |  00m00s
[74/75] annobin-plugin-gcc-0:13.05-1.fc 100% |  21.5 MiB/s | 682.7 KiB |  00m00s
[75/75] annobin-docs-0:13.05-1.fc44.noa 100% |   3.3 MiB/s |  88.9 KiB |  00m00s
--------------------------------------------------------------------------------
[75/75] Total                           100% | 131.8 MiB/s | 230.2 MiB |  00m02s
Running transaction
[ 1/77] Verify package files            100% | 104.0   B/s |  75.0   B |  00m01s
[ 2/77] Prepare transaction             100% | 555.0   B/s |  75.0   B |  00m00s
[ 3/77] Installing libgfortran-0:16.0.1 100% | 285.2 MiB/s |   1.7 MiB |  00m00s
[ 4/77] Installing cmake-filesystem-0:3 100% |   3.7 MiB/s |   7.6 KiB |  00m00s
[ 5/77] Installing python-rpm-macros-0: 100% |  27.8 MiB/s |  28.5 KiB |  00m00s
[ 6/77] Installing libmpc-0:1.3.1-8.fc4 100% |  75.3 MiB/s | 154.2 KiB |  00m00s
[ 7/77] Installing python3-rpm-macros-0 100% |   0.0   B/s |   6.8 KiB |  00m00s
[ 8/77] Installing openblas-0:0.3.29-2. 100% | 110.8 MiB/s | 113.5 KiB |  00m00s
[ 9/77] Installing make-1:4.4.1-11.fc43 100% |  71.2 MiB/s |   1.9 MiB |  00m00s
[10/77] Installing expat-0:2.7.3-1.fc44 100% |  18.7 MiB/s | 363.1 KiB |  00m00s
[11/77] Installing openblas-openmp64-0: 100% | 404.1 MiB/s |  20.2 MiB |  00m00s
[12/77] Installing openblas-openmp-0:0. 100% | 399.8 MiB/s |  20.4 MiB |  00m00s
[13/77] Installing flexiblas-0:3.5.0-1. 100% |  38.2 MiB/s |  39.2 KiB |  00m00s
[14/77] Installing flexiblas-openblas-o 100% |  66.6 MiB/s |  68.2 KiB |  00m00s
[15/77] Installing flexiblas-netlib-0:3 100% | 235.8 MiB/s |  14.4 MiB |  00m00s
[16/77] Installing flexiblas-openblas-o 100% |  66.6 MiB/s |  68.2 KiB |  00m00s
[17/77] Installing flexiblas-netlib64-0 100% | 232.7 MiB/s |  14.2 MiB |  00m00s
[18/77] Installing pyproject-rpm-macros 100% | 114.8 MiB/s | 117.5 KiB |  00m00s
[19/77] Installing cpp-0:16.0.1-0.2.fc4 100% | 249.8 MiB/s |  40.0 MiB |  00m00s
[20/77] Installing libxc-0:7.0.0-8.fc44 100% | 170.6 MiB/s | 103.1 MiB |  00m01s
[21/77] Installing annobin-docs-0:13.05 100% |  32.7 MiB/s | 100.3 KiB |  00m00s
[22/77] Installing kernel-headers-0:6.1 100% | 130.3 MiB/s |   6.9 MiB |  00m00s
[23/77] Installing glibc-devel-0:2.42.9 100% | 102.5 MiB/s |   2.4 MiB |  00m00s
[24/77] Installing libxcrypt-devel-0:4. 100% |  32.5 MiB/s |  33.3 KiB |  00m00s
[25/77] Installing rhash-0:1.4.5-3.fc43 100% |  20.6 MiB/s | 400.1 KiB |  00m00s
[26/77] Installing libuv-1:1.51.0-2.fc4 100% | 198.0 MiB/s | 608.2 KiB |  00m00s
[27/77] Installing jsoncpp-0:1.9.6-2.fc 100% | 133.5 MiB/s | 273.3 KiB |  00m00s
[28/77] Installing vim-filesystem-2:9.1 100% |   4.6 MiB/s |   4.7 KiB |  00m00s
[29/77] Installing emacs-filesystem-1:3 100% |   0.0   B/s | 812.0   B |  00m00s
[30/77] Installing libubsan-0:16.0.1-0. 100% | 232.7 MiB/s | 476.6 KiB |  00m00s
[31/77] Installing libasan-0:16.0.1-0.2 100% | 308.3 MiB/s |   1.5 MiB |  00m00s
[32/77] Installing libaec-0:1.1.4-4.fc4 100% |  76.4 MiB/s | 156.5 KiB |  00m00s
[33/77] Installing hdf5-0:1.14.6-6.fc43 100% | 179.7 MiB/s |   7.0 MiB |  00m00s
[34/77] Installing liblzf-0:3.6-33.fc43 100% |   7.2 MiB/s | 155.9 KiB |  00m00s
[35/77] Installing tzdata-0:2025c-1.fc4 100% |  28.0 MiB/s |   1.5 MiB |  00m00s
[36/77] Installing python-pip-wheel-0:2 100% | 602.0 MiB/s |   1.2 MiB |  00m00s
[37/77] Installing mpdecimal-0:4.0.1-2. 100% |  55.2 MiB/s | 282.7 KiB |  00m00s
[38/77] Installing python3-libs-0:3.14. 100% | 233.4 MiB/s |  45.5 MiB |  00m00s
[39/77] Installing python3-0:3.14.2-1.f 100% |   4.2 MiB/s |  86.6 KiB |  00m00s
[40/77] Installing python3-numpy-1:2.4. 100% | 225.9 MiB/s |  36.4 MiB |  00m00s
[41/77] Installing python3-numpy-f2py-1 100% |  66.0 MiB/s |   2.2 MiB |  00m00s
[42/77] Installing python3-packaging-0: 100% | 121.1 MiB/s | 619.9 KiB |  00m00s
[43/77] Installing python3-pluggy-0:1.6 100% | 106.2 MiB/s | 217.5 KiB |  00m00s
[44/77] Installing python3-idna-0:3.11- 100% | 181.9 MiB/s | 744.9 KiB |  00m00s
[45/77] Installing cmake-rpm-macros-0:3 100% |   8.7 MiB/s |   8.9 KiB |  00m00s
[46/77] Installing cmake-0:3.31.10-3.fc 100% | 262.8 MiB/s |  29.7 MiB |  00m00s
[47/77] Installing cmake-data-0:3.31.10 100% |  69.0 MiB/s |   9.0 MiB |  00m00s
[48/77] Installing python3-urllib3-0:2. 100% | 142.2 MiB/s |   1.1 MiB |  00m00s
[49/77] Installing python3-rpm-generato 100% |  27.0 MiB/s |  82.9 KiB |  00m00s
[50/77] Installing python3-setuptools-0 100% | 151.5 MiB/s |   8.8 MiB |  00m00s
[51/77] Installing python3-coverage-0:7 100% |  75.8 MiB/s |   2.1 MiB |  00m00s
[52/77] Installing python3-coverage+tom 100% |   0.0   B/s | 124.0   B |  00m00s
[53/77] Installing python3-iniconfig-0: 100% |  13.1 MiB/s |  53.7 KiB |  00m00s
[54/77] Installing python3-pygments-0:2 100% | 151.1 MiB/s |  11.5 MiB |  00m00s
[55/77] Installing python3-pytest-0:8.4 100% | 257.7 MiB/s |  22.7 MiB |  00m00s
[56/77] Installing python3-platformdirs 100% |  92.2 MiB/s | 188.8 KiB |  00m00s
[57/77] Installing python3-cached_prope 100% |  37.3 MiB/s |  38.2 KiB |  00m00s
[58/77] Installing python3-six-0:1.17.0 100% | 117.5 MiB/s | 120.3 KiB |  00m00s
[59/77] Installing python3-charset-norm 100% |  17.9 MiB/s | 366.4 KiB |  00m00s
[60/77] Installing python3-requests-0:2 100% | 119.4 MiB/s | 488.9 KiB |  00m00s
[61/77] Installing python3-pooch-0:1.8. 100% | 127.0 MiB/s | 650.4 KiB |  00m00s
[62/77] Installing libatomic-0:16.0.1-0 100% |  76.6 MiB/s |  78.4 KiB |  00m00s
[63/77] Installing gcc-0:16.0.1-0.2.fc4 100% | 287.2 MiB/s | 110.6 MiB |  00m00s
[64/77] Installing xcfun-0:2.1.1-20.fc4 100% | 246.8 MiB/s |   1.7 MiB |  00m00s
[65/77] Installing libcint-0:6.1.3-1.fc 100% | 395.4 MiB/s |  29.3 MiB |  00m00s
[66/77] Installing libstdc++-devel-0:16 100% | 355.4 MiB/s |  38.0 MiB |  00m00s
[67/77] Installing gcc-c++-0:16.0.1-0.2 100% | 251.5 MiB/s |  43.8 MiB |  00m00s
[68/77] Installing libcint-devel-0:6.1. 100% | 247.4 MiB/s | 253.4 KiB |  00m00s
[69/77] Installing xcfun-devel-0:2.1.1- 100% |  60.0 MiB/s | 122.9 KiB |  00m00s
[70/77] Installing gcc-plugin-annobin-0 100% |   4.1 MiB/s |  70.8 KiB |  00m00s
[71/77] Installing annobin-plugin-gcc-0 100% |  27.7 MiB/s | 709.4 KiB |  00m00s
[72/77] Installing python3-scipy-0:1.16 100% | 251.6 MiB/s |  63.9 MiB |  00m00s
[73/77] Installing python3-h5py-0:3.15. 100% | 245.6 MiB/s |   4.9 MiB |  00m00s
[74/77] Installing python3-pytest-cov-0 100% |  58.6 MiB/s | 179.9 KiB |  00m00s
[75/77] Installing python3-devel-0:3.14 100% |  62.4 MiB/s |   2.0 MiB |  00m00s
[76/77] Installing libxc-devel-0:7.0.0- 100% |  68.0 MiB/s | 139.2 KiB |  00m00s
[77/77] Installing flexiblas-devel-0:3. 100% |  34.0 MiB/s |   6.0 MiB |  00m00s
Warning: skipped OpenPGP checks for 75 packages from repository: http_kojipkgs_fedoraproject_org_repos_rawhide_latest_basearch
Complete!
Building target platforms: aarch64
Building for target aarch64
setting SOURCE_DATE_EPOCH=1768608000
Wrote: /builddir/build/SRPMS/python-pyscf-2.11.0-2.fc44.src.rpm
Updating and loading repositories:
 Additional repo http_kojipkgs_fedorapr 100% |  46.6 KiB/s |   3.9 KiB |  00m00s
 Copr repository                        100% |  18.4 KiB/s |   1.5 KiB |  00m00s
 fedora                                 100% |  37.1 KiB/s |  14.4 KiB |  00m00s
 updates                                100% |  52.2 KiB/s |   7.8 KiB |  00m00s
Repositories loaded.
Package "cmake-3.31.10-3.fc44.aarch64" is already installed.
Package "flexiblas-devel-3.5.0-1.fc44.aarch64" is already installed.
Package "gcc-c++-16.0.1-0.2.fc44.aarch64" is already installed.
Package "libcint-devel-6.1.3-1.fc44.aarch64" is already installed.
Package "libxc-devel-7.0.0-8.fc44.aarch64" is already installed.
Package "python3-devel-3.14.2-1.fc44.aarch64" is already installed.
Package "python3-h5py-3.15.1-2.fc44.aarch64" is already installed.
Package "python3-numpy-1:2.4.0-1.fc44.aarch64" is already installed.
Package "python3-pytest-8.4.2-1.fc44.noarch" is already installed.
Package "python3-pytest-cov-7.0.0-1.fc44.noarch" is already installed.
Package "python3-scipy-1.16.2-2.fc44.aarch64" is already installed.
Package "python3-setuptools-80.9.0-2.fc44.noarch" is already installed.
Package "xcfun-devel-2.1.1-20.fc44.aarch64" is already installed.

Nothing to do.
Finish: build setup for python-pyscf-2.11.0-2.fc44.src.rpm
Start: rpmbuild python-pyscf-2.11.0-2.fc44.src.rpm
Building target platforms: aarch64
Building for target aarch64
setting SOURCE_DATE_EPOCH=1768608000
Executing(%mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.j1oGxT
Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.0Wb47e
+ umask 022
+ cd /builddir/build/BUILD/python-pyscf-2.11.0-build
+ cd /builddir/build/BUILD/python-pyscf-2.11.0-build
+ rm -rf pyscf-2.11.0
+ /usr/lib/rpm/rpmuncompress -x /builddir/build/SOURCES/pyscf-2.11.0.tar.gz
+ STATUS=0
+ '[' 0 -ne 0 ']'
+ cd pyscf-2.11.0
+ /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w .
+ echo 'Patch #1 (pyscf-2.6.0-rpath.patch):'
+ /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .rpath --fuzz=0
Patch #1 (pyscf-2.6.0-rpath.patch):
patching file pyscf/lib/CMakeLists.txt
Hunk #1 succeeded at 126 (offset 3 lines).
+ echo 'Patch #2 (2273.patch):'
+ /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .2273 --fuzz=0
Patch #2 (2273.patch):
patching file pyscf/dft/xc_deriv.py
+ echo 'Patch #3 (pyscf-2.11.0-segfault.patch):'
Patch #3 (pyscf-2.11.0-segfault.patch):
+ /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .segfault --fuzz=0
patching file pyscf/pbc/scf/rsjk.py
+ find pyscf -name '*.py' -exec sed -i '/#!\/usr\/bin\/env /d' '{}' ';'
+ find pyscf -name '*.py' -exec sed -i '/#!\/usr\/bin\/python/d' '{}' ';'
+ RPM_EC=0
++ jobs -p
+ exit 0
Executing(%build): /bin/sh -e /var/tmp/rpm-tmp.iVOwqU
+ umask 022
+ cd /builddir/build/BUILD/python-pyscf-2.11.0-build
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes  '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib64:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd pyscf-2.11.0
+ cd pyscf/lib
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes  '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib64:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ /usr/bin/cmake -S . -B redhat-linux-build -DCMAKE_C_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_CXX_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_Fortran_FLAGS_RELEASE:STRING=-DNDEBUG -DCMAKE_VERBOSE_MAKEFILE:BOOL=ON -DCMAKE_INSTALL_DO_STRIP:BOOL=OFF -DCMAKE_INSTALL_PREFIX:PATH=/usr -DCMAKE_INSTALL_FULL_SBINDIR:PATH=/usr/bin -DCMAKE_INSTALL_SBINDIR:PATH=bin -DINCLUDE_INSTALL_DIR:PATH=/usr/include -DLIB_INSTALL_DIR:PATH=/usr/lib64 -DSYSCONF_INSTALL_DIR:PATH=/etc -DSHARE_INSTALL_PREFIX:PATH=/usr/share -DLIB_SUFFIX=64 -DBUILD_SHARED_LIBS:BOOL=ON -DENABLE_LIBXC=ON -DBUILD_LIBXC=OFF -DENABLE_XCFUN=ON -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF -DBLA_VENDOR=FlexiBLAS -DCMAKE_SKIP_BUILD_RPATH=1
-- The C compiler identification is GNU 16.0.1
-- The CXX compiler identification is GNU 16.0.1
-- Detecting C compiler ABI info
-- Detecting C compiler ABI info - done
-- Check for working C compiler: /usr/bin/gcc - skipped
-- Detecting C compile features
-- Detecting C compile features - done
-- Detecting CXX compiler ABI info
-- Detecting CXX compiler ABI info - done
-- Check for working CXX compiler: /usr/bin/g++ - skipped
-- Detecting CXX compile features
-- Detecting CXX compile features - done
-- Performing Test COMPILER_SUPPORTS_SSE3
-- Performing Test COMPILER_SUPPORTS_SSE3 - Failed
-- Looking for sgemm_
-- Looking for sgemm_ - found
-- Found BLAS: /usr/lib64/libflexiblas.so
-- Looking for ffsll
-- Looking for ffsll - found
-- BLAS libraries: /usr/lib64/libflexiblas.so
-- Found OpenMP_C: -fopenmp (found version "5.2")
-- Found OpenMP_CXX: -fopenmp (found version "5.2")
-- Found OpenMP: TRUE (found version "5.2")
-- Configuring done (2.0s)
-- Generating done (0.0s)
CMake Warning:
  Manually-specified variables were not used by the project:

    CMAKE_CXX_FLAGS_RELEASE
    CMAKE_C_FLAGS_RELEASE
    CMAKE_Fortran_FLAGS_RELEASE
    CMAKE_INSTALL_DO_STRIP
    CMAKE_INSTALL_FULL_SBINDIR
    CMAKE_INSTALL_SBINDIR
    INCLUDE_INSTALL_DIR
    LIB_INSTALL_DIR
    LIB_SUFFIX
    SHARE_INSTALL_PREFIX
    SYSCONF_INSTALL_DIR


-- Build files have been written to: /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build
+ /usr/bin/cmake --build redhat-linux-build -j4 --verbose
Change Dir: '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'

Run Build Command(s): /usr/bin/cmake -E env VERBOSE=1 /usr/bin/gmake -f Makefile -j4
/usr/bin/cmake -S/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -B/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build --check-build-system CMakeFiles/Makefile.cmake 0
/usr/bin/cmake -E cmake_progress_start /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/CMakeFiles /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build//CMakeFiles/progress.marks
/usr/bin/gmake  -f CMakeFiles/Makefile2 all
gmake[1]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f np_helper/CMakeFiles/np_helper.dir/build.make np_helper/CMakeFiles/np_helper.dir/depend
/usr/bin/gmake  -f dft/CMakeFiles/xc_itrf.dir/build.make dft/CMakeFiles/xc_itrf.dir/depend
/usr/bin/gmake  -f dft/CMakeFiles/xcfun_itrf.dir/build.make dft/CMakeFiles/xcfun_itrf.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper/CMakeFiles/np_helper.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft/CMakeFiles/xc_itrf.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft/CMakeFiles/xcfun_itrf.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f dft/CMakeFiles/xc_itrf.dir/build.make dft/CMakeFiles/xc_itrf.dir/build
/usr/bin/gmake  -f np_helper/CMakeFiles/np_helper.dir/build.make np_helper/CMakeFiles/np_helper.dir/build
/usr/bin/gmake  -f dft/CMakeFiles/xcfun_itrf.dir/build.make dft/CMakeFiles/xcfun_itrf.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[  1%] Building C object dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o
[  1%] Building C object np_helper/CMakeFiles/np_helper.dir/transpose.c.o
[  2%] Building C object dft/CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Dxcfun_itrf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o -MF CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o.d -o CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/xcfun_itrf.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/transpose.c.o -MF CMakeFiles/np_helper.dir/transpose.c.o.d -o CMakeFiles/np_helper.dir/transpose.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/transpose.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Dxc_itrf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o -MF CMakeFiles/xc_itrf.dir/libxc_itrf.c.o.d -o CMakeFiles/xc_itrf.dir/libxc_itrf.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/libxc_itrf.c
[  3%] Building C object np_helper/CMakeFiles/np_helper.dir/pack_tril.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/pack_tril.c.o -MF CMakeFiles/np_helper.dir/pack_tril.c.o.d -o CMakeFiles/np_helper.dir/pack_tril.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/pack_tril.c
[  4%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libxcfun_itrf.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/cmake -E cmake_link_script CMakeFiles/xcfun_itrf.dir/link.txt --verbose=1
[  5%] Building C object np_helper/CMakeFiles/np_helper.dir/npdot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/npdot.c.o -MF CMakeFiles/np_helper.dir/npdot.c.o.d -o CMakeFiles/np_helper.dir/npdot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/npdot.c
[  6%] Building C object np_helper/CMakeFiles/np_helper.dir/condense.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/condense.c.o -MF CMakeFiles/np_helper.dir/condense.c.o.d -o CMakeFiles/np_helper.dir/condense.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/condense.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/xcfun_itrf.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libxcfun_itrf.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libxcfun_itrf.so CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lxcfun /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[  6%] Built target xcfun_itrf
[  7%] Building C object np_helper/CMakeFiles/np_helper.dir/omp_reduce.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/omp_reduce.c.o -MF CMakeFiles/np_helper.dir/omp_reduce.c.o.d -o CMakeFiles/np_helper.dir/omp_reduce.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/omp_reduce.c
[  8%] Building C object np_helper/CMakeFiles/np_helper.dir/np_helper.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/np_helper.c.o -MF CMakeFiles/np_helper.dir/np_helper.c.o.d -o CMakeFiles/np_helper.dir/np_helper.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/np_helper.c
[  9%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libxc_itrf.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/cmake -E cmake_link_script CMakeFiles/xc_itrf.dir/link.txt --verbose=1
[ 10%] Building C object np_helper/CMakeFiles/np_helper.dir/imatcopy.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/imatcopy.c.o -MF CMakeFiles/np_helper.dir/imatcopy.c.o.d -o CMakeFiles/np_helper.dir/imatcopy.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/imatcopy.c
[ 11%] Building C object np_helper/CMakeFiles/np_helper.dir/np_broadcast.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT np_helper/CMakeFiles/np_helper.dir/np_broadcast.c.o -MF CMakeFiles/np_helper.dir/np_broadcast.c.o.d -o CMakeFiles/np_helper.dir/np_broadcast.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/np_broadcast.c
[ 12%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/np_helper && /usr/bin/cmake -E cmake_link_script CMakeFiles/np_helper.dir/link.txt --verbose=1
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/xc_itrf.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libxc_itrf.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libxc_itrf.so CMakeFiles/xc_itrf.dir/libxc_itrf.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lxc /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 12%] Built target xc_itrf
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/np_helper.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libnp_helper.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so CMakeFiles/np_helper.dir/transpose.c.o CMakeFiles/np_helper.dir/pack_tril.c.o CMakeFiles/np_helper.dir/npdot.c.o CMakeFiles/np_helper.dir/condense.c.o CMakeFiles/np_helper.dir/omp_reduce.c.o CMakeFiles/np_helper.dir/np_helper.c.o CMakeFiles/np_helper.dir/imatcopy.c.o CMakeFiles/np_helper.dir/np_broadcast.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 12%] Built target np_helper
/usr/bin/gmake  -f gto/CMakeFiles/cgto.dir/build.make gto/CMakeFiles/cgto.dir/depend
/usr/bin/gmake  -f mcscf/CMakeFiles/fci.dir/build.make mcscf/CMakeFiles/fci.dir/depend
/usr/bin/gmake  -f mp/CMakeFiles/mp.dir/build.make mp/CMakeFiles/mp.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto/CMakeFiles/cgto.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf/CMakeFiles/fci.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mp /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mp/CMakeFiles/mp.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f mp/CMakeFiles/mp.dir/build.make mp/CMakeFiles/mp.dir/build
/usr/bin/gmake  -f gto/CMakeFiles/cgto.dir/build.make gto/CMakeFiles/cgto.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f mcscf/CMakeFiles/fci.dir/build.make mcscf/CMakeFiles/fci.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 13%] Building C object mp/CMakeFiles/mp.dir/mp2.c.o
[ 14%] Building C object mcscf/CMakeFiles/fci.dir/fci_contract.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mp && /usr/bin/gcc -Dmp_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mp -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mp/CMakeFiles/mp.dir/mp2.c.o -MF CMakeFiles/mp.dir/mp2.c.o.d -o CMakeFiles/mp.dir/mp2.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/fci_contract.c.o -MF CMakeFiles/fci.dir/fci_contract.c.o.d -o CMakeFiles/fci.dir/fci_contract.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/fci_contract.c
[ 15%] Building C object gto/CMakeFiles/cgto.dir/fill_nr_3c.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_nr_3c.c.o -MF CMakeFiles/cgto.dir/fill_nr_3c.c.o.d -o CMakeFiles/cgto.dir/fill_nr_3c.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_nr_3c.c
[ 16%] Building C object gto/CMakeFiles/cgto.dir/fill_int2c.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_int2c.c.o -MF CMakeFiles/cgto.dir/fill_int2c.c.o.d -o CMakeFiles/cgto.dir/fill_int2c.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_int2c.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c: In function ‘MP2_contract_d’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:163:28: warning: passing argument 1 of ‘NPdcopy’ discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers]
  163 |             NPdcopy(parr_t2[ii*nocc+jj], tab, nvv);
      |                     ~~~~~~~^~~~~~~~~~~~
In file included from /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:23:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/np_helper.h:70:22: note: expected ‘double *’ but argument is of type ‘const double *’
   70 | void NPdcopy(double *out, const double *in, const size_t n);
      |              ~~~~~~~~^~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:165:54: warning: passing argument 4 of ‘NPdtranspose’ discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers]
  165 |                 NPdtranspose(nvir, nvir, tab, parr_t2[jj*nocc+ii]);
      |                                               ~~~~~~~^~~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/np_helper.h:45:52: note: expected ‘double *’ but argument is of type ‘const double *’
   45 | void NPdtranspose(int n, int m, double *a, double *at);
      |                                            ~~~~~~~~^~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c: In function ‘MP2_OS_contract_d’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:259:28: warning: passing argument 1 of ‘NPdcopy’ discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers]
  259 |             NPdcopy(parr_t2[ii*noccb+jj], tab, nvv);
      |                     ~~~~~~~^~~~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/np_helper/np_helper.h:70:22: note: expected ‘double *’ but argument is of type ‘const double *’
   70 | void NPdcopy(double *out, const double *in, const size_t n);
      |              ~~~~~~~~^~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c: In function ‘trisolve_parallel_grp’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:514:74: warning: passing argument 10 of ‘dtrsm_’ discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers]
  514 |         dtrsm_(&SIDE, &UPLO, &TRANS, &DIAG, &n, &di, &D1, low, &n, parr_b[i0], &n);
      |                                                                    ~~~~~~^~~~
In file included from /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:24:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/fblas.h:53:48: note: expected ‘double *’ but argument is of type ‘const double *’
   53 |             double *a, const int *lda, double *b, const int *ldb);
      |                                        ~~~~~~~~^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:506:14: warning: unused variable ‘bi’ [-Wunused-variable]
  506 |     double * bi;
      |              ^~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:505:9: warning: unused variable ‘info’ [-Wunused-variable]
  505 |     int info;
      |         ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mp/mp2.c:504:9: warning: unused variable ‘i’ [-Wunused-variable]
  504 |     int i;
      |         ^
[ 17%] Building C object mcscf/CMakeFiles/fci.dir/fci_contract_nosym.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/fci_contract_nosym.c.o -MF CMakeFiles/fci.dir/fci_contract_nosym.c.o.d -o CMakeFiles/fci.dir/fci_contract_nosym.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/fci_contract_nosym.c
[ 18%] Building C object gto/CMakeFiles/cgto.dir/fill_r_3c.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_r_3c.c.o -MF CMakeFiles/cgto.dir/fill_r_3c.c.o.d -o CMakeFiles/cgto.dir/fill_r_3c.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_r_3c.c
[ 19%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libmp.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mp && /usr/bin/cmake -E cmake_link_script CMakeFiles/mp.dir/link.txt --verbose=1
[ 20%] Building C object gto/CMakeFiles/cgto.dir/fill_int2e.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_int2e.c.o -MF CMakeFiles/cgto.dir/fill_int2e.c.o.d -o CMakeFiles/cgto.dir/fill_int2e.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_int2e.c
[ 21%] Building C object mcscf/CMakeFiles/fci.dir/fci_rdm.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/fci_rdm.c.o -MF CMakeFiles/fci.dir/fci_rdm.c.o.d -o CMakeFiles/fci.dir/fci_rdm.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/fci_rdm.c
[ 22%] Building C object gto/CMakeFiles/cgto.dir/fill_r_4c.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_r_4c.c.o -MF CMakeFiles/cgto.dir/fill_r_4c.c.o.d -o CMakeFiles/cgto.dir/fill_r_4c.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_r_4c.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/mp.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libmp.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libmp.so CMakeFiles/mp.dir/mp2.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 22%] Built target mp
[ 23%] Building C object mcscf/CMakeFiles/fci.dir/fci_string.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/fci_string.c.o -MF CMakeFiles/fci.dir/fci_string.c.o.d -o CMakeFiles/fci.dir/fci_string.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/fci_string.c
[ 24%] Building C object mcscf/CMakeFiles/fci.dir/fci_4pdm.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/fci_4pdm.c.o -MF CMakeFiles/fci.dir/fci_4pdm.c.o.d -o CMakeFiles/fci.dir/fci_4pdm.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/fci_4pdm.c
[ 25%] Building C object gto/CMakeFiles/cgto.dir/ft_ao.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/ft_ao.c.o -MF CMakeFiles/cgto.dir/ft_ao.c.o.d -o CMakeFiles/cgto.dir/ft_ao.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/ft_ao.c
[ 26%] Building C object gto/CMakeFiles/cgto.dir/ft_ao_deriv.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/ft_ao_deriv.c.o -MF CMakeFiles/cgto.dir/ft_ao_deriv.c.o.d -o CMakeFiles/cgto.dir/ft_ao_deriv.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/ft_ao_deriv.c
[ 27%] Building C object mcscf/CMakeFiles/fci.dir/select_ci.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dfci_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/select_ci.c.o -MF CMakeFiles/fci.dir/select_ci.c.o.d -o CMakeFiles/fci.dir/select_ci.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/select_ci.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/select_ci.c: In function ‘SCIcontract_2e_aaaa’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/select_ci.c:425:9: warning: ‘master’ construct deprecated since OpenMP 5.1, use ‘masked’ [-Wdeprecated-openmp]
  425 | #pragma omp master
      |         ^~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/select_ci.c: In function ‘SCIcontract_2e_aaaa_symm’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/select_ci.c:652:9: warning: ‘master’ construct deprecated since OpenMP 5.1, use ‘masked’ [-Wdeprecated-openmp]
  652 | #pragma omp master
      |         ^~~
[ 28%] Building C object gto/CMakeFiles/cgto.dir/fill_grids_int2c.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/fill_grids_int2c.c.o -MF CMakeFiles/cgto.dir/fill_grids_int2c.c.o.d -o CMakeFiles/cgto.dir/fill_grids_int2c.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/fill_grids_int2c.c
[ 29%] Building C object gto/CMakeFiles/cgto.dir/grid_ao_drv.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/grid_ao_drv.c.o -MF CMakeFiles/cgto.dir/grid_ao_drv.c.o.d -o CMakeFiles/cgto.dir/grid_ao_drv.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/grid_ao_drv.c
[ 30%] Building C object gto/CMakeFiles/cgto.dir/deriv1.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/deriv1.c.o -MF CMakeFiles/cgto.dir/deriv1.c.o.d -o CMakeFiles/cgto.dir/deriv1.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/deriv1.c
[ 31%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libfci.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/cmake -E cmake_link_script CMakeFiles/fci.dir/link.txt --verbose=1
[ 32%] Building C object gto/CMakeFiles/cgto.dir/deriv2.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/deriv2.c.o -MF CMakeFiles/cgto.dir/deriv2.c.o.d -o CMakeFiles/cgto.dir/deriv2.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/deriv2.c
[ 33%] Building C object gto/CMakeFiles/cgto.dir/nr_ecp.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/nr_ecp.c.o -MF CMakeFiles/cgto.dir/nr_ecp.c.o.d -o CMakeFiles/cgto.dir/nr_ecp.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/nr_ecp.c
[ 34%] Building C object gto/CMakeFiles/cgto.dir/nr_ecp_deriv.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/nr_ecp_deriv.c.o -MF CMakeFiles/cgto.dir/nr_ecp_deriv.c.o.d -o CMakeFiles/cgto.dir/nr_ecp_deriv.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/nr_ecp_deriv.c
[ 35%] Building C object gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o -MF CMakeFiles/cgto.dir/autocode/auto_eval1.c.o.d -o CMakeFiles/cgto.dir/autocode/auto_eval1.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/autocode/auto_eval1.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/fci.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libfci.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libfci.so CMakeFiles/fci.dir/fci_contract.c.o CMakeFiles/fci.dir/fci_contract_nosym.c.o CMakeFiles/fci.dir/fci_rdm.c.o CMakeFiles/fci.dir/fci_string.c.o CMakeFiles/fci.dir/fci_4pdm.c.o CMakeFiles/fci.dir/select_ci.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 35%] Built target fci
[ 36%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/gto && /usr/bin/cmake -E cmake_link_script CMakeFiles/cgto.dir/link.txt --verbose=1
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/cgto.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libcgto.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so CMakeFiles/cgto.dir/fill_int2c.c.o CMakeFiles/cgto.dir/fill_nr_3c.c.o CMakeFiles/cgto.dir/fill_r_3c.c.o CMakeFiles/cgto.dir/fill_int2e.c.o CMakeFiles/cgto.dir/fill_r_4c.c.o CMakeFiles/cgto.dir/ft_ao.c.o CMakeFiles/cgto.dir/ft_ao_deriv.c.o CMakeFiles/cgto.dir/fill_grids_int2c.c.o CMakeFiles/cgto.dir/grid_ao_drv.c.o CMakeFiles/cgto.dir/deriv1.c.o CMakeFiles/cgto.dir/deriv2.c.o CMakeFiles/cgto.dir/nr_ecp.c.o CMakeFiles/cgto.dir/nr_ecp_deriv.c.o CMakeFiles/cgto.dir/autocode/auto_eval1.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 36%] Built target cgto
/usr/bin/gmake  -f vhf/CMakeFiles/cvhf.dir/build.make vhf/CMakeFiles/cvhf.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf/CMakeFiles/cvhf.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f vhf/CMakeFiles/cvhf.dir/build.make vhf/CMakeFiles/cvhf.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 40%] Building C object vhf/CMakeFiles/cvhf.dir/nr_direct.c.o
[ 40%] Building C object vhf/CMakeFiles/cvhf.dir/nr_incore.c.o
[ 40%] Building C object vhf/CMakeFiles/cvhf.dir/optimizer.c.o
[ 40%] Building C object vhf/CMakeFiles/cvhf.dir/fill_nr_s8.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_incore.c.o -MF CMakeFiles/cvhf.dir/nr_incore.c.o.d -o CMakeFiles/cvhf.dir/nr_incore.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_incore.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/fill_nr_s8.c.o -MF CMakeFiles/cvhf.dir/fill_nr_s8.c.o.d -o CMakeFiles/cvhf.dir/fill_nr_s8.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/fill_nr_s8.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_direct.c.o -MF CMakeFiles/cvhf.dir/nr_direct.c.o.d -o CMakeFiles/cvhf.dir/nr_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/optimizer.c.o -MF CMakeFiles/cvhf.dir/optimizer.c.o.d -o CMakeFiles/cvhf.dir/optimizer.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/optimizer.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs2ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:47:19: warning: unused variable ‘jsh1’ [-Wunused-variable]
   47 |         const int jsh1 = jshls[1]; \
      |                   ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:122:17: note: in expansion of macro ‘DECLARE_ALL’
  122 |                 DECLARE_ALL;
      |                 ^~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs2kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:51:19: warning: unused variable ‘lsh1’ [-Wunused-variable]
   51 |         const int lsh1 = lshls[1]; \
      |                   ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:144:17: note: in expansion of macro ‘DECLARE_ALL’
  144 |                 DECLARE_ALL;
      |                 ^~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs4’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:51:19: warning: unused variable ‘lsh1’ [-Wunused-variable]
   51 |         const int lsh1 = lshls[1]; \
      |                   ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:171:17: note: in expansion of macro ‘DECLARE_ALL’
  171 |                 DECLARE_ALL;
      |                 ^~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:47:19: warning: unused variable ‘jsh1’ [-Wunused-variable]
   47 |         const int jsh1 = jshls[1]; \
      |                   ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:171:17: note: in expansion of macro ‘DECLARE_ALL’
  171 |                 DECLARE_ALL;
      |                 ^~~~~~~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs8’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:49:19: warning: unused variable ‘ksh1’ [-Wunused-variable]
   49 |         const int ksh1 = kshls[1]; \
      |                   ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct.c:215:9: note: in expansion of macro ‘DECLARE_ALL’
  215 |         DECLARE_ALL;
      |         ^~~~~~~~~~~
[ 40%] Building C object vhf/CMakeFiles/cvhf.dir/nr_direct_dot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_direct_dot.c.o -MF CMakeFiles/cvhf.dir/nr_direct_dot.c.o.d -o CMakeFiles/cvhf.dir/nr_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs2ij_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:449:17: note: in expansion of macro ‘LOCATE’
  449 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs2kl_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:589:17: note: in expansion of macro ‘LOCATE’
  589 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs4_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:775:17: note: in expansion of macro ‘LOCATE’
  775 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs4_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:827:17: note: in expansion of macro ‘LOCATE’
  827 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra2ij_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:1724:17: note: in expansion of macro ‘LOCATE’
 1724 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra2kl_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:1857:17: note: in expansion of macro ‘LOCATE’
 1857 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4ij_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2037:17: note: in expansion of macro ‘LOCATE’
 2037 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4ij_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2088:17: note: in expansion of macro ‘LOCATE’
 2088 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4kl_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2437:17: note: in expansion of macro ‘LOCATE’
 2437 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4kl_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2496:17: note: in expansion of macro ‘LOCATE’
 2496 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nraa4_ji_s1kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dlk’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2840:17: note: in expansion of macro ‘LOCATE’
 2840 |                 LOCATE(vlk, l, k);
      |                 ^~~~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nraa4_lk_s1ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:181:13: warning: unused variable ‘dji’ [-Wunused-variable]
  181 |         int d##i##j = d##i * d##j; \
      |             ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_direct_dot.c:2891:17: note: in expansion of macro ‘LOCATE’
 2891 |                 LOCATE(vji, j, i);
      |                 ^~~~~~
[ 41%] Building C object vhf/CMakeFiles/cvhf.dir/time_rev.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/time_rev.c.o -MF CMakeFiles/cvhf.dir/time_rev.c.o.d -o CMakeFiles/cvhf.dir/time_rev.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/time_rev.c
[ 42%] Building C object vhf/CMakeFiles/cvhf.dir/r_direct_o1.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/r_direct_o1.c.o -MF CMakeFiles/cvhf.dir/r_direct_o1.c.o.d -o CMakeFiles/cvhf.dir/r_direct_o1.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_o1.c
[ 43%] Building C object vhf/CMakeFiles/cvhf.dir/rkb_screen.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/rkb_screen.c.o -MF CMakeFiles/cvhf.dir/rkb_screen.c.o.d -o CMakeFiles/cvhf.dir/rkb_screen.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rkb_screen.c
[ 44%] Building C object vhf/CMakeFiles/cvhf.dir/r_direct_dot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/r_direct_dot.c.o -MF CMakeFiles/cvhf.dir/r_direct_dot.c.o.d -o CMakeFiles/cvhf.dir/r_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_dot.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_dot.c: In function ‘CVHFrs4_jk_s1il’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_dot.c:490:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  490 |         double complex *peri = eri;
      |                         ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_dot.c: In function ‘CVHFrs4_li_s1kj’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/r_direct_dot.c:555:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  555 |         double complex *peri = eri;
      |                         ^~~~
[ 45%] Building C object vhf/CMakeFiles/cvhf.dir/rah_direct_dot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/rah_direct_dot.c.o -MF CMakeFiles/cvhf.dir/rah_direct_dot.c.o.d -o CMakeFiles/cvhf.dir/rah_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rah_direct_dot.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rah_direct_dot.c: In function ‘CVHFrah4_jk_s1il’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rah_direct_dot.c:294:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  294 |         double complex *peri = eri;
      |                         ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rah_direct_dot.c: In function ‘CVHFrah4_li_s1kj’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rah_direct_dot.c:354:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  354 |         double complex *peri = eri;
      |                         ^~~~
[ 46%] Building C object vhf/CMakeFiles/cvhf.dir/rha_direct_dot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/rha_direct_dot.c.o -MF CMakeFiles/cvhf.dir/rha_direct_dot.c.o.d -o CMakeFiles/cvhf.dir/rha_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rha_direct_dot.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rha_direct_dot.c: In function ‘CVHFrha4_jk_s1il’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rha_direct_dot.c:291:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  291 |         double complex *peri = eri;
      |                         ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rha_direct_dot.c: In function ‘CVHFrha4_li_s1kj’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/rha_direct_dot.c:351:25: warning: variable ‘peri’ set but not used [-Wunused-but-set-variable=]
  351 |         double complex *peri = eri;
      |                         ^~~~
[ 47%] Building C object vhf/CMakeFiles/cvhf.dir/hessian_screen.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/hessian_screen.c.o -MF CMakeFiles/cvhf.dir/hessian_screen.c.o.d -o CMakeFiles/cvhf.dir/hessian_screen.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/hessian_screen.c
[ 48%] Building C object vhf/CMakeFiles/cvhf.dir/nr_sgx_direct.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_sgx_direct.c.o -MF CMakeFiles/cvhf.dir/nr_sgx_direct.c.o.d -o CMakeFiles/cvhf.dir/nr_sgx_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sgx_direct.c
[ 49%] Building C object vhf/CMakeFiles/cvhf.dir/nr_sr_vhf.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_sr_vhf.c.o -MF CMakeFiles/cvhf.dir/nr_sr_vhf.c.o.d -o CMakeFiles/cvhf.dir/nr_sr_vhf.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFdot_sr_nrs2ij’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c:170:13: warning: unused variable ‘jsh1’ [-Wunused-variable]
  170 |         int jsh1 = jshls[1];
      |             ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFdot_sr_nrs2kl’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c:307:13: warning: unused variable ‘lsh1’ [-Wunused-variable]
  307 |         int lsh1 = lshls[1];
      |             ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFnr_sr_direct_drv’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c:715:13: warning: unused variable ‘nlsh’ [-Wunused-variable]
  715 |         int nlsh = lsh1 - lsh0;
      |             ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c:714:13: warning: unused variable ‘nksh’ [-Wunused-variable]
  714 |         int nksh = ksh1 - ksh0;
      |             ^~~~
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/vhf/nr_sr_vhf.c:713:13: warning: unused variable ‘njsh’ [-Wunused-variable]
  713 |         int njsh = jsh1 - jsh0;
      |             ^~~~
[ 50%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/vhf && /usr/bin/cmake -E cmake_link_script CMakeFiles/cvhf.dir/link.txt --verbose=1
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/cvhf.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libcvhf.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so CMakeFiles/cvhf.dir/fill_nr_s8.c.o CMakeFiles/cvhf.dir/nr_incore.c.o CMakeFiles/cvhf.dir/nr_direct.c.o CMakeFiles/cvhf.dir/optimizer.c.o CMakeFiles/cvhf.dir/nr_direct_dot.c.o CMakeFiles/cvhf.dir/time_rev.c.o CMakeFiles/cvhf.dir/r_direct_o1.c.o CMakeFiles/cvhf.dir/rkb_screen.c.o CMakeFiles/cvhf.dir/r_direct_dot.c.o CMakeFiles/cvhf.dir/rah_direct_dot.c.o CMakeFiles/cvhf.dir/rha_direct_dot.c.o CMakeFiles/cvhf.dir/hessian_screen.c.o CMakeFiles/cvhf.dir/nr_sgx_direct.c.o CMakeFiles/cvhf.dir/nr_sr_vhf.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so -lcint /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 50%] Built target cvhf
/usr/bin/gmake  -f ao2mo/CMakeFiles/ao2mo.dir/build.make ao2mo/CMakeFiles/ao2mo.dir/depend
/usr/bin/gmake  -f pbc/CMakeFiles/pbc.dir/build.make pbc/CMakeFiles/pbc.dir/depend
/usr/bin/gmake  -f agf2/CMakeFiles/agf2.dir/build.make agf2/CMakeFiles/agf2.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo/CMakeFiles/ao2mo.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/agf2 /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2/CMakeFiles/agf2.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc/CMakeFiles/pbc.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f ao2mo/CMakeFiles/ao2mo.dir/build.make ao2mo/CMakeFiles/ao2mo.dir/build
/usr/bin/gmake  -f pbc/CMakeFiles/pbc.dir/build.make pbc/CMakeFiles/pbc.dir/build
/usr/bin/gmake  -f agf2/CMakeFiles/agf2.dir/build.make agf2/CMakeFiles/agf2.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 51%] Building C object ao2mo/CMakeFiles/ao2mo.dir/restore_eri.c.o
[ 51%] Building C object agf2/CMakeFiles/agf2.dir/ragf2.c.o
[ 53%] Building C object pbc/CMakeFiles/pbc.dir/ft_ao.c.o
[ 52%] Building C object agf2/CMakeFiles/agf2.dir/uagf2.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 && /usr/bin/gcc -Dagf2_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/agf2 -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT agf2/CMakeFiles/agf2.dir/ragf2.c.o -MF CMakeFiles/agf2.dir/ragf2.c.o.d -o CMakeFiles/agf2.dir/ragf2.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/agf2/ragf2.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/gcc -Dao2mo_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ao2mo/CMakeFiles/ao2mo.dir/restore_eri.c.o -MF CMakeFiles/ao2mo.dir/restore_eri.c.o.d -o CMakeFiles/ao2mo.dir/restore_eri.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo/restore_eri.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/ft_ao.c.o -MF CMakeFiles/pbc.dir/ft_ao.c.o.d -o CMakeFiles/pbc.dir/ft_ao.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/ft_ao.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 && /usr/bin/gcc -Dagf2_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/agf2 -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT agf2/CMakeFiles/agf2.dir/uagf2.c.o -MF CMakeFiles/agf2.dir/uagf2.c.o.d -o CMakeFiles/agf2.dir/uagf2.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/agf2/uagf2.c
[ 54%] Building C object ao2mo/CMakeFiles/ao2mo.dir/nr_ao2mo.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/gcc -Dao2mo_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ao2mo/CMakeFiles/ao2mo.dir/nr_ao2mo.c.o -MF CMakeFiles/ao2mo.dir/nr_ao2mo.c.o.d -o CMakeFiles/ao2mo.dir/nr_ao2mo.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo/nr_ao2mo.c
[ 55%] Building C object ao2mo/CMakeFiles/ao2mo.dir/nr_incore.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/gcc -Dao2mo_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ao2mo/CMakeFiles/ao2mo.dir/nr_incore.c.o -MF CMakeFiles/ao2mo.dir/nr_incore.c.o.d -o CMakeFiles/ao2mo.dir/nr_incore.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo/nr_incore.c
[ 56%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libagf2.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/agf2 && /usr/bin/cmake -E cmake_link_script CMakeFiles/agf2.dir/link.txt --verbose=1
[ 57%] Building C object pbc/CMakeFiles/pbc.dir/fill_ints.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/fill_ints.c.o -MF CMakeFiles/pbc.dir/fill_ints.c.o.d -o CMakeFiles/pbc.dir/fill_ints.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/fill_ints.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/agf2.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libagf2.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libagf2.so CMakeFiles/agf2.dir/ragf2.c.o CMakeFiles/agf2.dir/uagf2.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a -lcint /usr/lib64/libflexiblas.so
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 57%] Built target agf2
[ 58%] Building C object ao2mo/CMakeFiles/ao2mo.dir/r_ao2mo.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/gcc -Dao2mo_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ao2mo/CMakeFiles/ao2mo.dir/r_ao2mo.c.o -MF CMakeFiles/ao2mo.dir/r_ao2mo.c.o.d -o CMakeFiles/ao2mo.dir/r_ao2mo.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo/r_ao2mo.c
[ 59%] Building C object ao2mo/CMakeFiles/ao2mo.dir/nrr_ao2mo.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/gcc -Dao2mo_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ao2mo/CMakeFiles/ao2mo.dir/nrr_ao2mo.c.o -MF CMakeFiles/ao2mo.dir/nrr_ao2mo.c.o.d -o CMakeFiles/ao2mo.dir/nrr_ao2mo.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ao2mo/nrr_ao2mo.c
[ 60%] Building C object pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o -MF CMakeFiles/pbc.dir/fill_ints_sr.c.o.d -o CMakeFiles/pbc.dir/fill_ints_sr.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/fill_ints_sr.c
[ 61%] Building C object pbc/CMakeFiles/pbc.dir/optimizer.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/optimizer.c.o -MF CMakeFiles/pbc.dir/optimizer.c.o.d -o CMakeFiles/pbc.dir/optimizer.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/optimizer.c
[ 62%] Building C object pbc/CMakeFiles/pbc.dir/grid_ao.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/grid_ao.c.o -MF CMakeFiles/pbc.dir/grid_ao.c.o.d -o CMakeFiles/pbc.dir/grid_ao.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/grid_ao.c
[ 63%] Building C object pbc/CMakeFiles/pbc.dir/nr_direct.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/nr_direct.c.o -MF CMakeFiles/pbc.dir/nr_direct.c.o.d -o CMakeFiles/pbc.dir/nr_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/nr_direct.c
[ 64%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libao2mo.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ao2mo && /usr/bin/cmake -E cmake_link_script CMakeFiles/ao2mo.dir/link.txt --verbose=1
[ 65%] Building C object pbc/CMakeFiles/pbc.dir/symmetry.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/symmetry.c.o -MF CMakeFiles/pbc.dir/symmetry.c.o.d -o CMakeFiles/pbc.dir/symmetry.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/symmetry.c
[ 66%] Building C object pbc/CMakeFiles/pbc.dir/inner_dot.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/inner_dot.c.o -MF CMakeFiles/pbc.dir/inner_dot.c.o.d -o CMakeFiles/pbc.dir/inner_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/inner_dot.c
[ 67%] Building C object pbc/CMakeFiles/pbc.dir/cint2e.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/cint2e.c.o -MF CMakeFiles/pbc.dir/cint2e.c.o.d -o CMakeFiles/pbc.dir/cint2e.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/cint2e.c
[ 68%] Building C object pbc/CMakeFiles/pbc.dir/cint3c2e.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/cint3c2e.c.o -MF CMakeFiles/pbc.dir/cint3c2e.c.o.d -o CMakeFiles/pbc.dir/cint3c2e.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/cint3c2e.c
[ 69%] Building C object pbc/CMakeFiles/pbc.dir/nr_ecp.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/nr_ecp.c.o -MF CMakeFiles/pbc.dir/nr_ecp.c.o.d -o CMakeFiles/pbc.dir/nr_ecp.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/nr_ecp.c
[ 70%] Building C object pbc/CMakeFiles/pbc.dir/transform_mo.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/transform_mo.c.o -MF CMakeFiles/pbc.dir/transform_mo.c.o.d -o CMakeFiles/pbc.dir/transform_mo.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/transform_mo.c
[ 71%] Building C object pbc/CMakeFiles/pbc.dir/neighbor_list.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/neighbor_list.c.o -MF CMakeFiles/pbc.dir/neighbor_list.c.o.d -o CMakeFiles/pbc.dir/neighbor_list.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/neighbor_list.c
[ 72%] Building C object pbc/CMakeFiles/pbc.dir/cell.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/cell.c.o -MF CMakeFiles/pbc.dir/cell.c.o.d -o CMakeFiles/pbc.dir/cell.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/cell.c
[ 73%] Building C object pbc/CMakeFiles/pbc.dir/pp.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/pp.c.o -MF CMakeFiles/pbc.dir/pp.c.o.d -o CMakeFiles/pbc.dir/pp.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/pp.c
[ 74%] Building C object pbc/CMakeFiles/pbc.dir/hf_grad.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/hf_grad.c.o -MF CMakeFiles/pbc.dir/hf_grad.c.o.d -o CMakeFiles/pbc.dir/hf_grad.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/hf_grad.c
[ 75%] Building C object pbc/CMakeFiles/pbc.dir/fill_ints_screened.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/fill_ints_screened.c.o -MF CMakeFiles/pbc.dir/fill_ints_screened.c.o.d -o CMakeFiles/pbc.dir/fill_ints_screened.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/fill_ints_screened.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/ao2mo.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libao2mo.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libao2mo.so CMakeFiles/ao2mo.dir/restore_eri.c.o CMakeFiles/ao2mo.dir/nr_ao2mo.c.o CMakeFiles/ao2mo.dir/nr_incore.c.o CMakeFiles/ao2mo.dir/r_ao2mo.c.o CMakeFiles/ao2mo.dir/nrr_ao2mo.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so -lcint /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 75%] Built target ao2mo
/usr/bin/gmake  -f mcscf/CMakeFiles/mcscf.dir/build.make mcscf/CMakeFiles/mcscf.dir/depend
/usr/bin/gmake  -f cc/CMakeFiles/cc.dir/build.make cc/CMakeFiles/cc.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf/CMakeFiles/mcscf.dir/DependInfo.cmake "--color="
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc/CMakeFiles/cc.dir/DependInfo.cmake "--color="
/usr/bin/gmake  -f ri/CMakeFiles/ri.dir/build.make ri/CMakeFiles/ri.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ri /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ri /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ri/CMakeFiles/ri.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f cc/CMakeFiles/cc.dir/build.make cc/CMakeFiles/cc.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f mcscf/CMakeFiles/mcscf.dir/build.make mcscf/CMakeFiles/mcscf.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f ri/CMakeFiles/ri.dir/build.make ri/CMakeFiles/ri.dir/build
[ 76%] Building C object cc/CMakeFiles/cc.dir/ccsd_pack.c.o
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 77%] Building C object mcscf/CMakeFiles/mcscf.dir/nevpt_contract.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/gcc -Dcc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT cc/CMakeFiles/cc.dir/ccsd_pack.c.o -MF CMakeFiles/cc.dir/ccsd_pack.c.o.d -o CMakeFiles/cc.dir/ccsd_pack.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_pack.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/gcc -Dmcscf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/mcscf.dir/nevpt_contract.c.o -MF CMakeFiles/mcscf.dir/nevpt_contract.c.o.d -o CMakeFiles/mcscf.dir/nevpt_contract.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/mcscf/nevpt_contract.c
[ 78%] Building C object ri/CMakeFiles/ri.dir/r_df_incore.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ri && /usr/bin/gcc -Dri_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ri -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ri -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ri/CMakeFiles/ri.dir/r_df_incore.c.o -MF CMakeFiles/ri.dir/r_df_incore.c.o.d -o CMakeFiles/ri.dir/r_df_incore.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/ri/r_df_incore.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_pack.c: In function ‘CCmake_0213’:
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_pack.c:35:25: warning: variable ‘n’ set but not used [-Wunused-but-set-variable=]
   35 |         int i, j, k, l, n;
      |                         ^
[ 79%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libri.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/ri && /usr/bin/cmake -E cmake_link_script CMakeFiles/ri.dir/link.txt --verbose=1
[ 80%] Building C object cc/CMakeFiles/cc.dir/ccsd_grad.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/gcc -Dcc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT cc/CMakeFiles/cc.dir/ccsd_grad.c.o -MF CMakeFiles/cc.dir/ccsd_grad.c.o.d -o CMakeFiles/cc.dir/ccsd_grad.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_grad.c
[ 81%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libmcscf.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/mcscf && /usr/bin/cmake -E cmake_link_script CMakeFiles/mcscf.dir/link.txt --verbose=1
[ 82%] Building C object cc/CMakeFiles/cc.dir/ccsd_t.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/gcc -Dcc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT cc/CMakeFiles/cc.dir/ccsd_t.c.o -MF CMakeFiles/cc.dir/ccsd_t.c.o.d -o CMakeFiles/cc.dir/ccsd_t.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_t.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/ri.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libri.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libri.so CMakeFiles/ri.dir/r_df_incore.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libao2mo.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 82%] Built target ri
[ 83%] Building C object cc/CMakeFiles/cc.dir/ccsd_t_lambda.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/gcc -Dcc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT cc/CMakeFiles/cc.dir/ccsd_t_lambda.c.o -MF CMakeFiles/cc.dir/ccsd_t_lambda.c.o.d -o CMakeFiles/cc.dir/ccsd_t_lambda.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/ccsd_t_lambda.c
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/mcscf.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libmcscf.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libmcscf.so CMakeFiles/mcscf.dir/nevpt_contract.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libfci.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libao2mo.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a -lcint /usr/lib64/libflexiblas.so
[ 84%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpbc.so
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pbc && /usr/bin/cmake -E cmake_link_script CMakeFiles/pbc.dir/link.txt --verbose=1
[ 84%] Built target mcscf
[ 85%] Building C object cc/CMakeFiles/cc.dir/uccsd_t.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/gcc -Dcc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT cc/CMakeFiles/cc.dir/uccsd_t.c.o -MF CMakeFiles/cc.dir/uccsd_t.c.o.d -o CMakeFiles/cc.dir/uccsd_t.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/cc/uccsd_t.c
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pbc/fill_ints_sr.c:36:5: warning: type of ‘GTOmax_cache_size’ does not match original declaration [-Wlto-type-mismatch]
   36 | int GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter,
      |     ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/gto.h:17:8: note: return value type mismatch
   17 | size_t GTOmax_cache_size(int (*intor)(), int *shls_slice, int ncenter,
      |        ^
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/gto.h:17:8: note: type ‘size_t’ should match type ‘int’
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/gto.h:17:8: note: ‘GTOmax_cache_size’ was previously declared here
/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/gto.h:17:8: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used
[ 86%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcc.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/cc && /usr/bin/cmake -E cmake_link_script CMakeFiles/cc.dir/link.txt --verbose=1
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/cc.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libcc.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcc.so CMakeFiles/cc.dir/ccsd_pack.c.o CMakeFiles/cc.dir/ccsd_grad.c.o CMakeFiles/cc.dir/ccsd_t.c.o CMakeFiles/cc.dir/ccsd_t_lambda.c.o CMakeFiles/cc.dir/uccsd_t.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libao2mo.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a -lcint /usr/lib64/libflexiblas.so
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 86%] Built target cc
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/pbc.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libpbc.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpbc.so CMakeFiles/pbc.dir/ft_ao.c.o CMakeFiles/pbc.dir/fill_ints.c.o CMakeFiles/pbc.dir/fill_ints_sr.c.o CMakeFiles/pbc.dir/optimizer.c.o CMakeFiles/pbc.dir/grid_ao.c.o CMakeFiles/pbc.dir/nr_direct.c.o CMakeFiles/pbc.dir/symmetry.c.o CMakeFiles/pbc.dir/inner_dot.c.o CMakeFiles/pbc.dir/cint2e.c.o CMakeFiles/pbc.dir/cint3c2e.c.o CMakeFiles/pbc.dir/nr_ecp.c.o CMakeFiles/pbc.dir/transform_mo.c.o CMakeFiles/pbc.dir/neighbor_list.c.o CMakeFiles/pbc.dir/cell.c.o CMakeFiles/pbc.dir/pp.c.o CMakeFiles/pbc.dir/hf_grad.c.o CMakeFiles/pbc.dir/fill_ints_screened.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 86%] Built target pbc
/usr/bin/gmake  -f dft/CMakeFiles/dft.dir/build.make dft/CMakeFiles/dft.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft/CMakeFiles/dft.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f dft/CMakeFiles/dft.dir/build.make dft/CMakeFiles/dft.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 90%] Building C object dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o
[ 90%] Building C object dft/CMakeFiles/dft.dir/grid_basis.c.o
[ 90%] Building C object dft/CMakeFiles/dft.dir/nr_numint.c.o
[ 90%] Building C object dft/CMakeFiles/dft.dir/r_numint.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/nr_numint.c.o -MF CMakeFiles/dft.dir/nr_numint.c.o.d -o CMakeFiles/dft.dir/nr_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/nr_numint.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o -MF CMakeFiles/dft.dir/CxLebedevGrid.c.o.d -o CMakeFiles/dft.dir/CxLebedevGrid.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/CxLebedevGrid.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/grid_basis.c.o -MF CMakeFiles/dft.dir/grid_basis.c.o.d -o CMakeFiles/dft.dir/grid_basis.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_basis.c
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/r_numint.c.o -MF CMakeFiles/dft.dir/r_numint.c.o.d -o CMakeFiles/dft.dir/r_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/r_numint.c
[ 91%] Building C object dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o -MF CMakeFiles/dft.dir/numint_uniform_grid.c.o.d -o CMakeFiles/dft.dir/numint_uniform_grid.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/numint_uniform_grid.c
[ 92%] Building C object dft/CMakeFiles/dft.dir/xc_deriv.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/xc_deriv.c.o -MF CMakeFiles/dft.dir/xc_deriv.c.o.d -o CMakeFiles/dft.dir/xc_deriv.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/xc_deriv.c
[ 93%] Building C object dft/CMakeFiles/dft.dir/nr_numint_sparse.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/nr_numint_sparse.c.o -MF CMakeFiles/dft.dir/nr_numint_sparse.c.o.d -o CMakeFiles/dft.dir/nr_numint_sparse.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/nr_numint_sparse.c
[ 94%] Building C object dft/CMakeFiles/dft.dir/multigrid.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/multigrid.c.o -MF CMakeFiles/dft.dir/multigrid.c.o.d -o CMakeFiles/dft.dir/multigrid.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/multigrid.c
[ 95%] Building C object dft/CMakeFiles/dft.dir/grid_common.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/grid_common.c.o -MF CMakeFiles/dft.dir/grid_common.c.o.d -o CMakeFiles/dft.dir/grid_common.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_common.c
In file included from /usr/include/string.h:580,
                 from /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_common.c:21:
In function ‘memset’,
    inlined from ‘_orth_components’ at /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_common.c:286:9:
/usr/include/bits/string_fortified.h:59:10: warning: ‘memset’ specified bound between 18446744056529682432 and 18446744073709551600 exceeds maximum object size 9223372036854775807 [-Wstringop-overflow=]
   59 |   return __builtin___memset_chk (__dest, __ch, __len,
      |          ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
   60 |                                  __glibc_objsize0 (__dest));
      |                                  ~~~~~~~~~~~~~~~~~~~~~~~~~~
[ 96%] Building C object dft/CMakeFiles/dft.dir/grid_collocate.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/grid_collocate.c.o -MF CMakeFiles/dft.dir/grid_collocate.c.o.d -o CMakeFiles/dft.dir/grid_collocate.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_collocate.c
[ 97%] Building C object dft/CMakeFiles/dft.dir/grid_integrate.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/grid_integrate.c.o -MF CMakeFiles/dft.dir/grid_integrate.c.o.d -o CMakeFiles/dft.dir/grid_integrate.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_integrate.c
[ 98%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libdft.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/dft && /usr/bin/cmake -E cmake_link_script CMakeFiles/dft.dir/link.txt --verbose=1
In function ‘memset’,
    inlined from ‘_orth_components’ at /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/dft/grid_common.c:286:9:
/usr/include/bits/string_fortified.h:59:10: warning: ‘__builtin_memset’ specified bound between 18446744056529682432 and 18446744073709551600 exceeds maximum object size 9223372036854775807 [-Wstringop-overflow=]
   59 |   return __builtin___memset_chk (__dest, __ch, __len,
      |          ^
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/dft.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libdft.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libdft.so CMakeFiles/dft.dir/CxLebedevGrid.c.o CMakeFiles/dft.dir/grid_basis.c.o CMakeFiles/dft.dir/nr_numint.c.o CMakeFiles/dft.dir/r_numint.c.o CMakeFiles/dft.dir/numint_uniform_grid.c.o CMakeFiles/dft.dir/xc_deriv.c.o CMakeFiles/dft.dir/nr_numint_sparse.c.o CMakeFiles/dft.dir/multigrid.c.o CMakeFiles/dft.dir/grid_common.c.o CMakeFiles/dft.dir/grid_collocate.c.o CMakeFiles/dft.dir/grid_integrate.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpbc.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 98%] Built target dft
/usr/bin/gmake  -f pdft/CMakeFiles/pdft.dir/build.make pdft/CMakeFiles/pdft.dir/depend
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pdft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pdft /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pdft/CMakeFiles/pdft.dir/DependInfo.cmake "--color="
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/gmake  -f pdft/CMakeFiles/pdft.dir/build.make pdft/CMakeFiles/pdft.dir/build
gmake[2]: Entering directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[ 99%] Building C object pdft/CMakeFiles/pdft.dir/nr_numint.c.o
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pdft && /usr/bin/gcc -Dpdft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pdft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pdft -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pdft/CMakeFiles/pdft.dir/nr_numint.c.o -MF CMakeFiles/pdft.dir/nr_numint.c.o.d -o CMakeFiles/pdft.dir/nr_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/pdft/nr_numint.c
[100%] Linking C shared library /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpdft.so
cd /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/pdft && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdft.dir/link.txt --verbose=1
/usr/bin/gcc -fPIC -Wall -O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -O2 -g -DNDEBUG -Wl,--dependency-file=CMakeFiles/pdft.dir/link.d -Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes -shared -Wl,-soname,libpdft.so -o /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpdft.so CMakeFiles/pdft.dir/nr_numint.c.o   -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib  -L/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/deps/lib64  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libdft.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libpbc.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/aarch64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a
gmake[2]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
[100%] Built target pdft
gmake[1]: Leaving directory '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build'
/usr/bin/cmake -E cmake_progress_start /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/redhat-linux-build/CMakeFiles 0

+ RPM_EC=0
++ jobs -p
+ exit 0
Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.E9qd2n
+ umask 022
+ cd /builddir/build/BUILD/python-pyscf-2.11.0-build
+ '[' /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT '!=' / ']'
+ rm -rf /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT
++ dirname /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT
+ mkdir -p /builddir/build/BUILD/python-pyscf-2.11.0-build
+ mkdir /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes  '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib64:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd pyscf-2.11.0
++ find pyscf -name '*.py'
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/post_scf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/post_scf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/__config__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__config__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/__all__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__all__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/x2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/x2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/tdscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/tdscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/stability.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/stability.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/sfx2c1e_hess.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/sfx2c1e_hess.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/sfx2c1e_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/sfx2c1e_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/sfx2c1e.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/sfx2c1e.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/newton_ah.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/newton_ah.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/dft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/dft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/_response_functions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/_response_functions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/test/test_x2c_hess.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/test_x2c_hess.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/test/test_x2c_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/test_x2c_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/test/test_x2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/test_x2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/test/test_tdscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/test_tdscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/x2c/test/test_dft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/test_dft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/wfn_format.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/wfn_format.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/ring.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/ring.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/qcschema.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/qcschema.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/molden.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/molden.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/mo_mapping.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/mo_mapping.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/finite_diff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/finite_diff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/fcidump.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/fcidump.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/dump_mat.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/dump_mat.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/cubegen.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/cubegen.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/chkfile_util.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/chkfile_util.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/chgcar.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/chgcar.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/c60struct.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/c60struct.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_qcschema.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_qcschema.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_molden.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_molden.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_mo_mapping.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_mo_mapping.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_finite_diff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_finite_diff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_fcidump.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_fcidump.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tools/test/test_cubegen.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/test_cubegen.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/gks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/gks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/ghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/ghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/dks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/dks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/dhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/dhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/_lr_eig.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/_lr_eig.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tduks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tduks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tduhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tduhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tdrks_vv10.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tdrks_vv10.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tdrks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tdrks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tdrhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tdrhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tdgks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tdgks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tdscf/test/test_tddks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/test_tddks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/tddft/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tddft/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/sph.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/sph.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/param.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/param.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/msym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/msym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/geom.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/geom.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/cg.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/cg.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/basis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/basis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/Dmatrix.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/Dmatrix.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/test/test_sph.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/test_sph.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/test/test_geom.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/test_geom.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/test/test_basis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/test_basis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/symm/test/test_Dmatrix.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/test_Dmatrix.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/soscf/newton_ah.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/newton_ah.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/soscf/ciah.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/ciah.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/soscf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/soscf/test/test_newton_ah.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/test/test_newton_ah.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/smd_experiment.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/smd_experiment.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/smd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/smd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/pol_embed.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/pol_embed.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/pcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/pcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/ddpcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/ddpcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/ddcosmo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/ddcosmo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/cosmors.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/cosmors.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/_attach_solvent.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/_attach_solvent.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_smd_hessian.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_smd_hessian.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_smd_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_smd_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_smd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_smd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_pol_embed.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_pol_embed.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_pcm_tdscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_pcm_tdscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_pcm_hessian.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_pcm_hessian.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_pcm_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_pcm_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_pcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_pcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_ddpcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_ddpcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_ddcosmo_tdscf_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_ddcosmo_tdscf_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_ddcosmo_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_ddcosmo_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_ddcosmo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_ddcosmo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/test/test_cosmors.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_cosmors.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/hessian/smd_experiment.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/smd_experiment.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/hessian/smd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/smd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/hessian/pcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/pcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/hessian/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/smd_experiment.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/smd_experiment.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/smd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/smd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/pcm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/pcm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/ddcosmo_tdscf_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/ddcosmo_tdscf_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/ddcosmo_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/ddcosmo_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/solvent/grad/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/sgx/sgx_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/sgx_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/sgx/sgx.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/sgx.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/sgx/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/sgx/test/test_sgx_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/test/test_sgx_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/sgx/test/test_sgx.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/test/test_sgx.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/uhf_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/uhf_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/ucphf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/ucphf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/stability_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/stability_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/stability.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/stability.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/hf_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/hf_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/hf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/hf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/ghf_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/ghf_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/ghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/ghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/dispersion.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/dispersion.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/diis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/diis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/dhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/dhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/cphf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/cphf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/atom_ks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/atom_ks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/atom_hf_pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/atom_hf_pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/atom_hf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/atom_hf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/_vhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/_vhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/_response_functions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/_response_functions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_vhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_vhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_stability.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_stability.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_response_function.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_response_function.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_he.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_he.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_h2o_vdz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_h2o_vdz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_ghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_ghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_diis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_diis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_dhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_dhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_bz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_bz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/scf/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/mm_mole.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/mm_mole.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/itrf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/itrf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/test/test_itrf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/test/test_itrf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/test/test_grad_mm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/test/test_grad_mm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/pbc/mm_mole.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/mm_mole.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/pbc/itrf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/itrf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/pbc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/qmmm/pbc/test/test_qmmm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/test/test_qmmm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/__all__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/__all__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/x2c/x2c1e.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/x2c1e.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/x2c/sfx2c1e.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/sfx2c1e.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/x2c/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/x2c/test/test_x2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/test/test_x2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/tril.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/tril.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/pywannier90.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/pywannier90.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/pyscf_ase.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/pyscf_ase.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/print_funcs.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/print_funcs.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/pbc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/pbc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/make_test_cell.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/make_test_cell.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/lattice.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/lattice.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/k2gamma.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/k2gamma.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/test/test_pbc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/test/test_pbc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tools/test/test_k2gamma.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/test/test_k2gamma.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/kuhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/kuhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/krhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/krhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_kuhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_kuhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tdscf/test/test_krhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/test_krhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/tddft/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tddft/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/tables.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/tables.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/symmetry.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/symmetry.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/space_group.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/space_group.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/pyscf_spglib.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/pyscf_spglib.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/group.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/group.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/geom.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/geom.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/basis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/basis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/test/test_spg.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/test/test_spg.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/symm/test/test_basis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/test/test_basis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/rsjk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/rsjk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/stability.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/stability.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/scfint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/scfint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/newton_ah.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/newton_ah.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/kuhf_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/kuhf_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/kuhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/kuhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/krohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/krohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/khf_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/khf_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/khf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/khf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/kghf_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/kghf_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/kghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/kghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/hf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/hf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/ghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/ghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/cphf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/cphf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/_response_functions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/_response_functions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_stability.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_stability.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_scfint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_scfint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_rsjk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_rsjk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_newton.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_newton.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_mulliken_meta.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_mulliken_meta.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_khf_ksym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_khf_ksym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_khf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_khf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_hf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_hf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_band.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_band.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/scf/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/mpi_pool.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/mpi_pool.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/mpi_load_balancer.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/mpi_load_balancer.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/mpi_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/mpi_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/mpi_blksize.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/mpi_blksize.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/mpi.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/mpi.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpitools/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpicc/mpi_kpoint_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/mpi_kpoint_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpicc/kintermediates_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/kintermediates_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpicc/kccsd_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/kccsd_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mpicc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/mp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/mp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/kump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/kump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/kmp2_stagger.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/kmp2_stagger.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/kmp2_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/kmp2_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/kmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/kmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_scs.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_scs.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_padding.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_padding.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_mask_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_mask_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_mask.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_mask.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_ksym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_ksym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_kpoint_stagger.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_kpoint_stagger.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_kpoint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_kpoint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/mp/test/test_dm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/test_dm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/linalg_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/linalg_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/ktensor.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/ktensor.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/kpts_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/kpts_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/kpts.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/kpts.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/arnoldi.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/arnoldi.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/test/test_kpts_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/test/test_kpts_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/lib/test/test_kpts.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/test/test_kpts.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/kugw_ac.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/kugw_ac.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/krgw_cd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/krgw_cd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/krgw_ac.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/krgw_ac.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/kgw_slow_supercell.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/kgw_slow_supercell.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/kgw_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/kgw_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/gw_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/gw_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/test/test_kugw.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/test/test_kugw.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gw/test/test_krgw.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/test/test_krgw.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/neighborlist.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/neighborlist.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/ewald_methods.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/ewald_methods.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/eval_gto.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/eval_gto.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/ecp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/ecp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/cell.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/cell.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/_pbcintor.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/_pbcintor.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/test/test_rcut.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/test/test_rcut.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/test/test_cell.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/test/test_cell.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/split_GTH_POTENTIALS.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/pp_int.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/pp_int.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/test/test_pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/test/test_pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/basis/split_HFX_BASIS.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/split_HFX_BASIS.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/split_GTH_BASIS_SETS.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/basis/split_BASIS_MOLOPT.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/split_BASIS_MOLOPT.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/gto/basis/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/uks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/uks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/rks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/rks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/kukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/kukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/kuks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/kuks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/kuhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/kuhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/krkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/krkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/krks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/krks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/krhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/krhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_uks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_uks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_rks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_rks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_kukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_kukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_kuks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_kuks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_kuhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_kuhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_krkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_krkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_krks_stress.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_krks_stress.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/grad/test/test_krhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/test_krhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/geomopt/geometric_solver.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/geomopt/geometric_solver.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/geomopt/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/geomopt/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/eph/eph_fd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/eph/eph_fd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/eph/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/eph/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/roks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/roks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/numint2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/numint2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kukspu_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kukspu_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kuks_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kuks_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kroks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kroks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/krkspu_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/krkspu_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/krkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/krkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/krks_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/krks_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/kgks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/kgks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/gks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/gks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/gen_grid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/gen_grid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/cdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/cdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_sampling.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_sampling.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_multigrid2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_multigrid2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_multigrid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_multigrid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_kukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_kukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_kuks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_kuks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_krkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_krkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_krks_ksym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_krks_ksym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_krks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_krks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_kgks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_kgks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_gks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_gks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_gen_grid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_gen_grid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/test/test_gamma_vs_ks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/test_gamma_vs_ks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/utils.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/utils.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/multigrid_pair.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/multigrid_pair.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/multigrid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/multigrid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/_backend_c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/_backend_c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/dft/multigrid/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/rsdf_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/rsdf_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/rsdf_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/rsdf_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/rsdf_builder.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/rsdf_builder.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/rsdf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/rsdf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/mdf_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/mdf_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/mdf_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/mdf_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/mdf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/mdf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/gdf_builder.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/gdf_builder.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/ft_ao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/ft_ao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/fft_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/fft_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/fft_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/fft_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/fft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/fft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/df_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/df_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/df_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/df_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/aft_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/aft_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/aft_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/aft_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/aft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/aft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf_scf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf_scf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf_builder.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf_builder.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf_1.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf_1.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_rsdf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_rsdf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_mdf_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_mdf_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_mdf_builder.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_mdf_builder.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_mdf_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_mdf_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_mdf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_mdf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_gdf_builder.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_gdf_builder.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_ft_ao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_ft_ao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_fft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_fft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_df_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_df_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_df_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_df_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_band.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_band.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_aft_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_aft_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_aft_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_aft_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/df/test/test_aft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/test_aft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ci/kcis_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/kcis_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ci/cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ci/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ci/test/test_cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/test/test_cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ci/test/test_ci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/test/test_ci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kuccsd_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kuccsd_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kintermediates_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kintermediates_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kintermediates_rhf_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kintermediates_rhf_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kintermediates_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kintermediates_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kintermediates.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kintermediates.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_t_rhf_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_t_rhf_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_t_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_t_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_rhf_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_rhf_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/kccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/kccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/eom_kccsd_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/eom_kccsd_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/eom_kccsd_rhf_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/eom_kccsd_rhf_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/eom_kccsd_rhf_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/eom_kccsd_rhf_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/eom_kccsd_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/eom_kccsd_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/eom_kccsd_ghf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/eom_kccsd_ghf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/ccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/ccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_rccsd_t_shift.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_rccsd_t_shift.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_kuccsd_supercell_vs_kpts.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_kuccsd_supercell_vs_kpts.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_kuccsd_openshell.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_kuccsd_openshell.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_kuccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_kuccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_krccsd_gamma.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_krccsd_gamma.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_krccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_krccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_kgccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_kgccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_kccsd_ksymm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_kccsd_ksymm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_h_3x3x1.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_h_3x3x1.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_h_2x2x1.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_h_2x2x1.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_eom_kuccsd_diag.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_eom_kuccsd_diag.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_eom_kuccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_eom_kuccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_eom_krccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_eom_krccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_eom_kgccsd_diag.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_eom_kgccsd_diag.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/cc/test/test_eom_kgccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/test_eom_kgccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ao2mo/eris.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ao2mo/eris.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/ao2mo/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ao2mo/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/kadc_rhf_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/kadc_rhf_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/kadc_rhf_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/kadc_rhf_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/kadc_rhf_amplitudes.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/kadc_rhf_amplitudes.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/kadc_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/kadc_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/kadc_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/kadc_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/dfadc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/dfadc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_kadc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_kadc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_vs_supercell_ip_highcost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_vs_supercell_ip_highcost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_vs_supercell_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_vs_supercell_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_vs_supercell_ea_highcost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_vs_supercell_ea_highcost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_vs_supercell_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_vs_supercell_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_k_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_k_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/pbc/adc/test/test_ground_state_energy.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/test_ground_state_energy.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/nac/sacasscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/sacasscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/nac/mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/nac/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/nac/test/test_sacasscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/test/test_sacasscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/nac/test/test_cmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/test/test_cmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mrpt/nevpt2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/nevpt2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mrpt/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mrpt/test/test_nevpt2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/test/test_nevpt2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/ump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/ump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/mp2f12_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/mp2f12_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/mp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/mp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/gmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/gmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfump2_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfump2_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfump2_native.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfump2_native.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfmp2_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfmp2_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfmp2_native.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfmp2_native.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/dfgmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/dfgmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_ump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_ump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_mp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_mp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_gmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_gmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_f12.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_f12.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_dfump2_native.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_dfump2_native.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_dfump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_dfump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_dfmp2_native.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_dfmp2_native.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mp/test/test_dfmp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/test_dfmp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/integrators.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/integrators.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/distributions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/distributions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/test/test_velocverlet.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/test_velocverlet.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/test/test_prop.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/test_prop.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/test/test_distributions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/test_distributions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/md/test/test_NVTBerendson.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/test_NVTBerendson.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/umc_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/umc_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/umc2step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/umc2step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/umc1step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/umc1step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/ucasci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/ucasci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/newton_casscf_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/newton_casscf_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/newton_casscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/newton_casscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/mc_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/mc_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/mc2step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/mc2step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/mc1step_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/mc1step_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/mc1step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/mc1step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/dmet_cas.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/dmet_cas.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/casci_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/casci_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/casci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/casci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/avas.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/avas.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/apc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/apc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/PiOS.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/PiOS.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_umc1step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_umc1step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_ucasci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_ucasci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_newton_casscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_newton_casscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_n2_df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_n2_df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_n2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_n2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_mcao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_mcao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_mc1step.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_mc1step.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_casci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_casci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_c2h4.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_c2h4.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_bz_df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_bz_df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_bz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_bz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_avas.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_avas.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_apc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_apc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcscf/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/xmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/xmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/tfnal_derivs.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/tfnal_derivs.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/pdft_veff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/pdft_veff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/pdft_feff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/pdft_feff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/pdft_eff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/pdft_eff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/otpd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/otpd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/otfnal.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/otfnal.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/lpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/lpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/cmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/cmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/_libxc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/_libxc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/_dms.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/_dms.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_xmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_xmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_spingaps_atoms.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_spingaps_atoms.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_pdft_veff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_pdft_veff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_pdft_feff.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_pdft_feff.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_otpd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_otpd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_otfnal.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_otfnal.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_mgga.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_mgga.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_lpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_lpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_diatomic_energies.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_diatomic_energies.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/mcpdft/test/test_cmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/test_cmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/vvo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/vvo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/pipek_jacobi.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/pipek_jacobi.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/pipek.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/pipek.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/orth.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/orth.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/nao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/nao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/ibo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/ibo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/iao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/iao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/edmiston.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/edmiston.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/cholesky.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/cholesky.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/boys.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/boys.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_vvo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_vvo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_pipek.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_pipek.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_orth.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_orth.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_nao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_nao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_localizer.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_localizer.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_ibo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_ibo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_iao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_iao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lo/test/test_cholesky.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/test_cholesky.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/scipy_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/scipy_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/parameters.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/parameters.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/numpy_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/numpy_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/misc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/misc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/logger.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/logger.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/linalg_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/linalg_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/exceptions.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/exceptions.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/diis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/diis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/vhf/test/test_nr_direct.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/vhf/test/test_nr_direct.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_scipy_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_scipy_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_numpy_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_numpy_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_numint_uniform_grid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_numint_uniform_grid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_misc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_misc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_linalg_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_linalg_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_einsum.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_einsum.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_diis.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_diis.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/test/test_chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/test_chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/gto/test/test_gridao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/gto/test/test_gridao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/gto/test/test_ecp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/gto/test/test_ecp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/dft/test/test_sparse_dot.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/dft/test/test_sparse_dot.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/dft/test/test_libdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/dft/test/test_libdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/lib/ao2mo/test/test_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/ao2mo/test/test_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/thermo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/thermo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/dispersion.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/dispersion.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_vv10_hessian.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_vv10_hessian.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_thermo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_thermo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/hessian/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/test_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/urpa.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/urpa.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/ugw_ac.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/ugw_ac.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/rpa.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/rpa.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/gw_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/gw_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/gw_exact.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/gw_exact.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/gw_cd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/gw_cd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/gw_ac.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/gw_ac.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/test/test_ugw.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/test/test_ugw.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gw/test/test_gw.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/test/test_gw.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/pp_int.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/pp_int.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/moleintor.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/moleintor.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/mole.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/mole.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/ft_ao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/ft_ao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/eval_gto.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/eval_gto.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/ecp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/ecp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/cmd_args.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/cmd_args.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_tao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_tao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_pp_int.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_pp_int.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_moleintor.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_moleintor.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_mole.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_mole.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_ft_ao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_ft_ao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_eval_gto.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_eval_gto.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_ecp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_ecp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/test/test_basis_parser.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/test_basis_parser.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_nwchem_ecp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_nwchem_ecp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_nwchem.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_nwchem.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_molpro.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_molpro.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_gaussian.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_gaussian.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_cp2k_pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_cp2k_pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_cp2k.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_cp2k.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/parse_bfd_pp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/parse_bfd_pp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/minao.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/minao.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/iglo3.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/iglo3.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/faegre_dz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/faegre_dz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dzp_dunning.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dzp_dunning.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall_tz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall_tz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall_qz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall_qz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall_dz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall_dz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/bse.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bse.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_v4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_v4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_v3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_v3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_v2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_v2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_cv4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_cv4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_cv3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_cv3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_cv2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_cv2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_av4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_av4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_av3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_av3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_av2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_av2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_ae4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_ae4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_ae3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_ae3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_ae2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_ae2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_acv4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_acv4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_acv3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_acv3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_acv2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_acv2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_aae4z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_aae4z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_aae3z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_aae3z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_aae2z.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_aae2z.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_4zp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_4zp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_3zp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_3zp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/dyall_2zp.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/dyall_2zp.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/gto/basis/dyall-basis/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ucisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ucisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/uccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/uccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/uccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/uccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/tduks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/tduks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/tduhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/tduhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/tdrks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/tdrks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/tdrhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/tdrhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/sacasscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/sacasscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/roks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/roks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/rkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/rkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/mp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/mp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/lpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/lpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/lagrange.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/lagrange.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/dispersion.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/dispersion.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/dhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/dhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/cmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/cmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ccsd_t_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ccsd_t_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ccsd_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ccsd_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/ccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/ccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/casscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/casscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/casci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/casci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_ump2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_ump2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_ukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_ukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_ucisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_ucisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_tduks_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_tduks_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_tduhf_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_tduhf_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_tdrks_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_tdrks_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_tdrhf_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_tdrhf_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_roks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_roks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_rkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_rkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_pdft_h2co_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_pdft_h2co_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_pdft_h2co.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_pdft_h2co.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_pdft_diatomic_gradients.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_pdft_diatomic_gradients.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_mp2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_mp2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_metagga_mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_metagga_mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_lpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_lpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_hf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_hf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_dhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_dhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_cmspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_cmspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_ccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_ccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_ccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_ccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_casscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_casscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/grad/test/test_casci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/test_casci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/geometric_solver.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/geometric_solver.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/berny_solver.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/berny_solver.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/test/test_geometric_solver.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/test_geometric_solver.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/test/test_berny_solver.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/test_berny_solver.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/geomopt/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/spin_op.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/spin_op.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/selected_ci_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/selected_ci_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/selected_ci_spin0_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/selected_ci_spin0_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/selected_ci_spin0.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/selected_ci_spin0.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/selected_ci_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/selected_ci_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/selected_ci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/selected_ci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/fci_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/fci_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/fci_dhf_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/fci_dhf_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_spin1_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_spin1_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_spin1_cyl_sym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_spin1_cyl_sym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_spin1.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_spin1.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_spin0_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_spin0_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_spin0.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_spin0.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_nosym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_nosym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/direct_ep.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/direct_ep.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/cistring.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/cistring.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_symm_init_guess.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_symm_init_guess.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin_op.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin_op.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin1_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin1_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin1_cyl_sym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin1_cyl_sym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin1.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin1.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin0_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin0_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_spin0.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_spin0.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_selected_ci.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_selected_ci.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_ep.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_ep.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_direct_nosym.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_direct_nosym.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_dhf_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_dhf_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_cistring.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_cistring.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/fci/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/eph_fd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/eph_fd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/test_uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/test_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/test_rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/eph/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/test_rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/xc_deriv.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xc_deriv.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/xcfun.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xcfun.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/ukspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/ukspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/uks_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/uks_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/sap_data.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/sap_data.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/sap.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/sap.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/roks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/roks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/rkspu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/rkspu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/rks_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/rks_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/radi.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/radi.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/r_numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/r_numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/numint2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/numint2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/libxc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/libxc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/gks_symm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/gks_symm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/gks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/gks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/gen_grid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/gen_grid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/dks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/dks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/dft_parser.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/dft_parser.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/LebedevGrid.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/LebedevGrid.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/xc/utils.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xc/utils.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/xc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_xcfun.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_xcfun.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_xc_deriv.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_xc_deriv.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_r_numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_r_numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_numint2c.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_numint2c.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_numint.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_numint.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_libxc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_libxc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_he.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_he.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_grids.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_grids.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_gks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_gks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_dks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_dks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/dft/test/test_dftu.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/test_dftu.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/r_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/r_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/df_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/df_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/autoaux.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/autoaux.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_df_jk.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_df_jk.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_df_hessian.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_df_hessian.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_df_grad.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_df_grad.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_df.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_df.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/hessian/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/hessian/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/hessian/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/hessian/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/hessian/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/uks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/uks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/sacasscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/sacasscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/roks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/roks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/rohf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/rohf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/rks.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/rks.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/rhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/rhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/mspdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/mspdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/mcpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/mcpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/lpdft.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/lpdft.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/casscf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/casscf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/casdm2_util.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/casdm2_util.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/df/grad/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/radii.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/radii.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/nucprop.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/nucprop.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/nist.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/nist.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/gyro.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/gyro.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/elements.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/elements.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/data/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/ucisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/ucisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/gcisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/gcisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/test/test_ucisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/test_ucisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/test/test_gcisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/test_gcisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ci/test/test_cisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/test_cisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uintermediates_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uintermediates_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uintermediates.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uintermediates.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_t_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_t_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_t_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_t_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_t_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_t_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/uccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/uccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/rintermediates.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/rintermediates.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/rccsd_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/rccsd_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/rccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/rccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/rccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/rccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/qcisd_t_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/qcisd_t_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/qcisd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/qcisd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/qcisd_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/qcisd_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/qcisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/qcisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/momgfccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/momgfccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gintermediates.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gintermediates.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_t_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_t_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_t_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_t_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_t_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_t_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/gccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/gccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/eom_uccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/eom_uccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/eom_rccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/eom_rccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/eom_gccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/eom_gccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/dfuccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/dfuccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/dfccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/dfccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t_rdm_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t_rdm_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t_lambda_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t_lambda_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_rdm_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_rdm_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_rdm.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_rdm.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/ccd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/ccd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/bccd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/bccd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/_ccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/_ccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_uccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_uccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_uccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_uccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_uccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_uccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_rccsd_t_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_rccsd_t_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_rccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_rccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_rccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_rccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_qcisd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_qcisd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_momgfccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_momgfccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_gccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_gccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_gccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_gccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_gccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_gccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_fno_uhf.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_fno_uhf.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_fno.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_fno.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_eom_uccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_eom_uccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_eom_rccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_eom_rccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_eom_gccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_eom_gccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_dfuccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_dfuccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_dfccsd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_dfccsd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_ccsd_t.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_ccsd_t.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_ccsd_lambda.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_ccsd_lambda.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_ccd.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_ccd.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_bz.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_bz.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/cc/test/test_2e.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/test_2e.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/semi_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/semi_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/r_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/r_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/nrr_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/nrr_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_semi_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_semi_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_r_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_r_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_nrr_outcore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_nrr_outcore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_init.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_init.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_incore.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_incore.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/test_addons.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/test_addons.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/ao2mo/test/bz_nr.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/bz_nr.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/uagf2_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/uagf2_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/uagf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/uagf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/ragf2_slow.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/ragf2_slow.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/ragf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/ragf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/mpi_helper.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/mpi_helper.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/dfuagf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/dfuagf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/dfragf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/dfragf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/chkfile.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/chkfile.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/chempot.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/chempot.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/aux_space.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/aux_space.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/_agf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/_agf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_uagf2_slow_beh.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_uagf2_slow_beh.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_uagf2_beh.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_uagf2_beh.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_ragf2_slow_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_ragf2_slow_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_ragf2_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_ragf2_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_dfuagf2_beh.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_dfuagf2_beh.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_dfragf2_h2o.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_dfragf2_h2o.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/agf2/test/test_c_agf2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/test_c_agf2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_ip_cvs.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_ip_cvs.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_ee.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_ee.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc_amplitudes.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc_amplitudes.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/uadc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/uadc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_ip_cvs.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_ip_cvs.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_ip.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_ip.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_ee.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_ee.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_ea.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_ea.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_ao2mo.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_ao2mo.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc_amplitudes.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc_amplitudes.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/radc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/radc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/dfadc.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/dfadc.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/__init__.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__init__.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_outcore_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_outcore_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_cvs_P.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_cvs_P.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_cvs_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_cvs_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_cvs_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_cvs_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_P.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_P.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ip_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ip_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_rohf_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_rohf_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_rohf_O2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_rohf_O2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_rohf_CN.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_rohf_CN.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_rohf_O2_high_cost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_rohf_O2_high_cost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_rohf_CN_high_cost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_rohf_CN_high_cost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_O2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_O2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_F2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_F2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_outcore_CN_high_cost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_outcore_CN_high_cost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_rohf_CN_high_cost.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_rohf_CN_high_cost.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_O2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_O2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_F2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_F2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_df_CN.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_df_CN.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_O2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_O2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_F2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_F2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ee_CN.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ee_CN.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ea_outcore_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ea_outcore_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ea_P.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ea_P.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ea_OH.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ea_OH.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_ea_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_ea_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_outcore_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_outcore_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_ea_df_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_ea_df_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_cvs_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_cvs_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_cvs_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_cvs_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ip_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ip_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ee_outcore_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ee_outcore_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ee_df_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ee_df_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ee_df_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ee_df_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ee_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ee_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ee_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ee_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ea_outcore_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ea_outcore_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ea_N2.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ea_N2.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_ea_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_ea_H2O.py
+ for f in $(find pyscf -name \*.py)
+ install -D -p -m 644 pyscf/adc/test/test_radc/test_approx_trans_mom_H2O.py /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/test_approx_trans_mom_H2O.py
++ find pyscf -name '*.dat'
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-pbesol.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-pbesol.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-pbe.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-pbe.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-pade.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-pade.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-olyp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-olyp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-hf.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-hf.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-hf-rev.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-hf-rev.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-hcth407.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-hcth407.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-hcth120.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-hcth120.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-bp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-bp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/pseudo/gth-blyp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/gth-blyp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-tzvp-molopt.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-tzvp-molopt.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-tzv2px-molopt.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-tzv2px-molopt.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-tzv2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-tzv2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-tzv2p-molopt.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-tzv2p-molopt.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-szvp-molopt-sr-q9.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-szvp-molopt-sr-q9.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-szv.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-szv.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-szv-molopt.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-szv-molopt.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-szv-molopt-sr.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-szv-molopt-sr.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-szv-molopt-sr-q9.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-szv-molopt-sr-q9.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-qzv3p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-qzv3p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-qzv2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-qzv2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-dzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-dzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-dzvp-molopt.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-dzvp-molopt.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-dzvp-molopt-sr.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-dzvp-molopt-sr.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-dzvp-molopt-sr-q9.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-dzvp-molopt-sr-q9.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-dzv.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-dzv.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-cc-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-cc-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-cc-qzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-cc-qzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-cc-dzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-cc-dzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-aug-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-aug-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-aug-tzv2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-aug-tzv2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-aug-qzv3p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-aug-qzv3p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-aug-qzv2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-aug-qzv2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/pbc/gto/basis/gth-aug-dzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/gth-aug-dzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/weigend_cfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/weigend_cfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/tzv.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/tzv.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/tzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/tzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/tzp-dkh.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/tzp-dkh.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/stuttgart_rsc.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/stuttgart_rsc.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/stuttgart_dz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/stuttgart_dz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sto-6g.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sto-6g.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sto-3g.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sto-3g.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS92MDFBSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS92MDFBSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS92MDFBQSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS92MDFBQSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS78MDFSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS78MDFSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS60MWBSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS60MWBSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS60MDFSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS60MDFSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS46MDFSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS46MDFSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS28MWBSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS28MWBSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS28MDFSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS28MDFSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/soecp/ECPDS10MDFSO.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/soecp/ECPDS10MDFSO.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sbkjc.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sbkjc.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sarc-dkh2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sarc-dkh2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sap_grasp_small.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sap_grasp_small.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/sap_grasp_large.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/sap_grasp_large.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/roos-tz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/roos-tz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/roos-dz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/roos-dz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/qzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/qzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/qzp-dkh.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/qzp-dkh.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-f.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-f.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-3p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-3p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-3d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-3d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-polarization-2d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-polarization-2d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31G-diffuse.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31G-diffuse.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-f.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-f.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-3p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-3p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-3d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-3d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-2p.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-2p.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-polarization-2d.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-polarization-2d.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311G-diffuse.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311G-diffuse.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311+Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311+Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311+Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311+Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311+G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311+G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311++Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311++Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311++Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311++Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-311++G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-311++G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31+Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31+Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31+Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31+Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31+G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31+G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31++Gss.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31++Gss.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31++Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31++Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/6-31++G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/6-31++G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/4-31G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/4-31G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21G-polarization.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21G-polarization.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21G-diffuse.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21G-diffuse.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21++Gs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21++Gs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pople-basis/3-21++G.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pople-basis/3-21++G.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pob-tzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pob-tzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pob-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pob-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pcseg-4.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pcseg-4.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pcseg-3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pcseg-3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pcseg-2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pcseg-2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pcseg-1.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pcseg-1.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pcseg-0.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pcseg-0.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pc-4.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pc-4.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pc-3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pc-3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pc-2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pc-2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pc-1.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pc-1.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/pc-0.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/pc-0.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-tzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-tzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-svpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-svpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-svp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-svp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-qzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-qzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ma-def2-qzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ma-def2-qzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/lanl2tz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/lanl2tz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/lanl2dz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/lanl2dz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/lanl08.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/lanl08.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/heavy-aug-cc-pvtz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/heavy-aug-cc-pvtz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/heavy-aug-cc-pvtz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/heavy-aug-cc-pvtz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/heavy-aug-cc-pvdz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/heavy-aug-cc-pvdz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/heavy-aug-cc-pvdz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/heavy-aug-cc-pvdz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVTZ-F12rev2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVTZ-F12rev2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVTZ-F12-nZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVTZ-F12-nZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVTZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVTZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVQZ-F12rev2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVQZ-F12rev2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVQZ-F12-nZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVQZ-F12-nZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVQZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVQZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVDZ-F12rev2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVDZ-F12rev2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVDZ-F12-nZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVDZ-F12-nZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pVDZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pVDZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pV5Z-F12rev2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pV5Z-F12rev2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pV5Z-F12.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pV5Z-F12.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pCVTZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pCVTZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pCVQZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pCVQZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/cc-pCVDZ-F12-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/cc-pCVDZ-F12-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/aug-cc-pVTZ-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/aug-cc-pVTZ-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/aug-cc-pVQZ-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/aug-cc-pVQZ-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/aug-cc-pVDZ-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/aug-cc-pVDZ-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/f12-basis/aug-cc-pV5Z-OptRI.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/f12-basis/aug-cc-pV5Z-OptRI.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/dzvp2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dzvp2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/dzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/dzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/dzp-dkh.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dzp-dkh.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/dz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/demon_cfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/demon_cfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-universal-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-universal-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-universal-jfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-universal-jfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvppd.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvppd.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvppd-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvppd-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvpp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvpp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvpd.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvpd.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvpd-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvpd-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-tzvp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-tzvp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-svpd.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-svpd.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-svpd-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-svpd-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-svp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-svp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-svp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-svp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvppd.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvppd.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvppd-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvppd-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvpp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvpp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvpd.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvpd.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-qzvp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-qzvp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-mtzvpp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-mtzvpp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/def2-mtzvp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/def2-mtzvp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/crystal-cc-pvdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/crystal-cc-pvdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/crenbs.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/crenbs.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/crenbl.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/crenbl.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP_aug-cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_reg/ccECP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV6Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV6Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP_aug-cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_He_core/ccECP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV6Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV6Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP_aug-cc-pV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP/ccECP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ccecp-basis/ccECP/ccECP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVTZ_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVTZ_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVTZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVTZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVTZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVTZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVTZ-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVTZ-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVQZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVQZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVQZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVQZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVQZ-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVQZ-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVDZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVDZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCVDZ-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCVDZ-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCV5Z-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCV5Z-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pwCV5Z-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pwCV5Z-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz_fit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz_fit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz-pp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz-pp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvtz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvtz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvqz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvqz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvqz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvqz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvqz-pp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvqz-pp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvqz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvqz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvqz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvqz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz_fit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz_fit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz-pp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz-pp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pvdpdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pvdpdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pv5z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pv5z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pv5z-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pv5z-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pv5z-pp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pv5z-pp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pv5z-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pv5z-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pv5z-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pv5z-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pVTZ-PP-NR.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pVTZ-PP-NR.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pVTZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pVTZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pVQZ_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pVQZ_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pVQZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pVQZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pVDZ-PP-NR.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pVDZ-PP-NR.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pV5Z_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pV5Z_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pCVTZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pCVTZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pCVQZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pCVQZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pCVDZ.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pCVDZ.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pCV6Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pCV6Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/cc-pCV5Z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/cc-pCV5Z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/bfd_vtz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bfd_vtz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/bfd_vqz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bfd_vqz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/bfd_vdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bfd_vdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/bfd_v5z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bfd_v5z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/bfd_pp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/bfd_pp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pcseg-4.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pcseg-4.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pcseg-3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pcseg-3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pcseg-2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pcseg-2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pcseg-1.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pcseg-1.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pcseg-0.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pcseg-0.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pc-4.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pc-4.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pc-3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pc-3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pc-2.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pc-2.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pc-1.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pc-1.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-pc-0.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-pc-0.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwcvtz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwcvtz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwcvqz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwcvqz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwcvdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwcvdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwcv5z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwcv5z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwcv5z-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwcv5z-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwCVTZ_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwCVTZ_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwCVTZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwCVTZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwCVTZ-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwCVTZ-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwCVQZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwCVQZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pwCVQZ-DK.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pwCVQZ-DK.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvtz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvtz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvtz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvtz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvtz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvtz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvtz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvtz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvqz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvqz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvqz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvqz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvqz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvqz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvqz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvqz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdzp-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdzp-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdzp-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdzp-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdz-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdz-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdz-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdz-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdz-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdz-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pvdpdz.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pvdpdz.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pv5z.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pv5z.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pv5z-ri.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pv5z-ri.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pv5z-jkfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pv5z-jkfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pv5z-dk.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pv5z-dk.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVTZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVTZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVTZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVTZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVQZ_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVQZ_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVQZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVQZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVQZ-DK3.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVQZ-DK3.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pVDZ-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pVDZ-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pV5Z_MP2FIT.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pV5Z_MP2FIT.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aug-cc-pV5Z-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aug-cc-pV5Z-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/atzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/atzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/aqzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/aqzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ano.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ano.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/ahlrichs_cfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/ahlrichs_cfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/adzp.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/adzp.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/DgaussA2_dft_xfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/DgaussA2_dft_xfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/DgaussA2_dft_cfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/DgaussA2_dft_cfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/DgaussA1_dft_xfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/DgaussA1_dft_xfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/DgaussA1_dft_cfit.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/DgaussA1_dft_cfit.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/gto/basis/Burkatzi-Filippi-Dolg-PP.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/Burkatzi-Filippi-Dolg-PP.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/data/solvents.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/solvents.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/data/nuclear_g_factor.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/nuclear_g_factor.dat
+ for f in $(find pyscf -name \*.dat)
+ install -D -p -m 644 pyscf/data/gyromagnetic_ratio.dat /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/gyromagnetic_ratio.dat
++ find pyscf -name '*.so'
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libpdft.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libpdft.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libdft.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libdft.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libcc.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libcc.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libpbc.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libpbc.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libmcscf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libmcscf.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libri.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libri.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libao2mo.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libao2mo.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libagf2.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libagf2.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libcvhf.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libcgto.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libcgto.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libfci.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libfci.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libmp.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libmp.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libnp_helper.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libnp_helper.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libxc_itrf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libxc_itrf.so
+ for f in $(find pyscf -name \*.so)
+ install -D -p -m 755 pyscf/lib/libxcfun_itrf.so /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/libxcfun_itrf.so
+ /usr/bin/find-debuginfo -j4 --strict-build-id -m -i --build-id-seed 2.11.0-2.fc44 --unique-debug-suffix -2.11.0-2.fc44.aarch64 --unique-debug-src-base python-pyscf-2.11.0-2.fc44.aarch64 --run-dwz --dwz-low-mem-die-limit 10000000 --dwz-max-die-limit 50000000 --remove-section .gnu.build.attributes -S debugsourcefiles.list /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0
find-debuginfo: starting
Extracting debug info from 15 files
DWARF-compressing 15 files
sepdebugcrcfix: Updated 15 CRC32s, 0 CRC32s did match.
Creating .debug symlinks for symlinks to ELF files
Copying sources found by 'debugedit -l' to /usr/src/debug/python-pyscf-2.11.0-2.fc44.aarch64
find-debuginfo: done
+ /usr/lib/rpm/check-buildroot
+ /usr/lib/rpm/redhat/brp-ldconfig
+ COMPRESS='gzip -9 -n'
+ COMPRESS_EXT=.gz
+ /usr/lib/rpm/brp-compress
+ /usr/lib/rpm/redhat/brp-strip-lto /usr/bin/strip
+ /usr/lib/rpm/check-rpaths
+ /usr/lib/rpm/redhat/brp-mangle-shebangs
+ /usr/lib/rpm/brp-remove-la-files
+ /usr/lib/rpm/redhat/brp-python-rpm-in-distinfo
+ env /usr/lib/rpm/redhat/brp-python-bytecompile '' 1 0 -j4
Bytecompiling .py files below /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib/debug/usr/lib64/python3.14 using python3.14
Bytecompiling .py files below /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14 using python3.14
/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_cosmors.py:77: SyntaxWarning: "\[" is an invalid escape sequence. Such sequences will not work in the future. Did you mean "\\["? A raw string is also an option.
/usr/lib64/python3.14/site-packages/pyscf/solvent/test/test_cosmors.py:77: SyntaxWarning: "\[" is an invalid escape sequence. Such sequences will not work in the future. Did you mean "\\["? A raw string is also an option.
+ /usr/lib/rpm/redhat/brp-python-hardlink
+ /usr/bin/add-det --brp -j4 /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__pycache__/post_scf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__pycache__/__config__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__pycache__/__all__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_ip_cvs.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_ip_cvs.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_amplitudes.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_ee.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_amplitudes.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/dfadc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_outcore_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_cvs_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_ea_df_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ip_cvs_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ee_df_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/radc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ee_outcore_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ee_df_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ea_outcore_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ee_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ea_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ee_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_ea_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_radc/__pycache__/test_approx_trans_mom_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/__pycache__/uadc_ee.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_outcore_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_cvs_P.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_ea_df_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_rohf_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_cvs_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_cvs_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_P.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_rohf_O2_high_cost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_rohf_O2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_rohf_CN_high_cost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_rohf_CN.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_rohf_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_F2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_rohf_O2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_rohf_CN_high_cost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_CN_high_cost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_outcore_O2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_rohf_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ip_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_F2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_O2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_O2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_df_CN.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_H2O.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ea_outcore_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ea_P.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_F2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ea_OH.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ea_N2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_ee_CN.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/adc/test/test_uadc/__pycache__/test_approx_trans_moments_CN.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/uagf2_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/ragf2_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/uagf2_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/ragf2_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/uagf2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/uagf2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/mpi_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/mpi_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/dfuagf2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/dfuagf2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/ragf2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/dfragf2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/dfragf2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/chempot.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/ragf2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/_agf2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_uagf2_slow_beh.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/_agf2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_dfuagf2_beh.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_uagf2_beh.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_ragf2_slow_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_dfragf2_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/__pycache__/aux_space.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_ragf2_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/agf2/test/__pycache__/test_c_agf2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/_ao2mo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/_ao2mo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/semi_incore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/semi_incore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/outcore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/nrr_outcore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/outcore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/r_outcore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/r_outcore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_outcore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_semi_incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/__pycache__/nrr_outcore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_nrr_outcore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_init.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/bz_nr.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ao2mo/test/__pycache__/test_r_outcore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uintermediates_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_t_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_t_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uintermediates.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_t_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_t.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_t.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rintermediates.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/uccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rccsd_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_uccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_uccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rccsd_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd_t_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/rccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/momgfccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gintermediates.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/qcisd_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_gccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_t.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_gccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/gccsd_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/dfuccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/dfuccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/dfccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_rccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/eom_rccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/dfccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_rdm_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_rdm_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_rdm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_lambda_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_rdm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_lambda.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd_t_lambda.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/_ccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/bccd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/bccd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_uccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_uccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/__pycache__/ccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_rccsd_t_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_rccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_qcisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_rccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_fno_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_uccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_momgfccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_gccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_fno.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_gccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_eom_uccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_gccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_dfuccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_2e.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_eom_gccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_ccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_dfccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_ccd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_bz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_ccsd_lambda.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/cc/test/__pycache__/test_eom_rccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/gcisd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/ucisd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/ucisd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/gcisd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/cisd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/__pycache__/test_gcisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/__pycache__/cisd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/radii.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/__pycache__/test_ucisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/nist.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/gyro.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/nucprop.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/outcore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/data/__pycache__/elements.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/incore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/outcore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/incore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/r_incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/ci/test/__pycache__/test_cisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/df.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/df_jk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/autoaux.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/df_jk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/df.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/sacasscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/roks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/rohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/lpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/mspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/sacasscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/mcpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/casscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/casscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__pycache__/rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/casdm2_util.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_outcore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__pycache__/rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/hessian/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/grad/__pycache__/casdm2_util.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_df_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_df.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_df_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/df/test/__pycache__/test_df_hessian.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/xc_deriv.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/uks_symm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/xcfun.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/xcfun.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/uks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/uks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/xc_deriv.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/ukspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/radi.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/ukspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/dks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/r_numint.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/dft_parser.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/r_numint.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/numint2c.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/numint2c.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/LebedevGrid.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/libxc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/sap.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/roks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/numint.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/rkspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/rkspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/rks_symm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/numint.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/gks_symm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/rks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/gks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/gks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/rks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/libxc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_dks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_dftu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/gen_grid.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_dftu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_numint2c.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_r_numint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_xcfun.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_xc_deriv.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_numint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_xc_deriv.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_he.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_libxc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_grids.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_gks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xc/__pycache__/utils.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/xc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_h2o.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/eph_fd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/eph_fd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/__pycache__/rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/__pycache__/test_rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/__pycache__/test_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/eph/test/__pycache__/test_uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_spin0.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_spin0.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/spin_op.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/test/__pycache__/test_h2o.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_spin0_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci_spin0_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/selected_ci.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/fci_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1_cyl_sym.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/rdm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1_cyl_sym.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/rdm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/fci_dhf_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_nosym.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_uhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_nosym.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_uhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_ep.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/cistring.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin0_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin0_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin1.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/cistring.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin0.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/direct_spin0.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin0_symm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin0.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin_op.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin1_symm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin1_cyl_sym.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_selected_ci.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_symm_init_guess.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_spin1.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_ep.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_direct_nosym.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_dhf_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_cistring.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_cistring.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/fci/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/__pycache__/geometric_solver.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/__pycache__/addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/__pycache__/berny_solver.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/uccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/__pycache__/test_geometric_solver.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/geomopt/test/__pycache__/test_berny_solver.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ukspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ukspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/uccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ump2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ucisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rkspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tduks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rkspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tduhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tdrks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tdrhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tdrhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/tdrks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/sacasscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mcpdft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mspdft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/sacasscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/roks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rohf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/rohf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ccsd_t_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/lpdft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/dispersion.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mcpdft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/dhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ccsd_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/mspdft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/cmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/lpdft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/lagrange.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/casscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/casscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/cisd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/ccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/cisd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/casci.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/casci.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_ump2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_rohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_ukspu.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_rkspu.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_tduhf_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_tdrks_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_ucisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_tdrhf_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_roks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_pdft_h2co_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_tduks_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_mp2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_pdft_h2co.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_metagga_mcpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_pdft_diatomic_gradients.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_mcpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_mspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_casci.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_hf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_lpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_ccsd_t.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_dhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_cisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_cmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_ccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/grad/test/__pycache__/test_casscf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/pp_int.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/moleintor.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/moleintor.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/ft_ao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/eval_gto.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/eval_gto.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/ecp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/cmd_args.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/dyall_dz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_cp2k.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_bfd_pp.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_bfd_pp.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/minao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/mole.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_nwchem_ecp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/__pycache__/mole.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_molpro.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_nwchem.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_molpro.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_gaussian.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/iglo3.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/faegre_dz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/dzp_dunning.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/parse_cp2k_pp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/dyall_qz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/bse.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/dyall_tz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/bse.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/__init__.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/__pycache__/__init__.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_av3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_av2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_cv4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_v4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_ae4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_cv3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_v3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_v2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_cv2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_aae4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_av4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_aae3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_ae3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_3zp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_aae2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_ae2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_acv4z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_acv3z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_acv2z.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_2zp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/basis/dyall-basis/__pycache__/dyall_4zp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_tao.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_tao.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_pp_int.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_moleintor.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_eval_gto.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_ft_ao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_basis_parser.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_ecp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/urpa.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/urpa.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/rpa.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/rpa.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gto/test/__pycache__/test_mole.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/ugw_ac.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/ugw_ac.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_exact.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_exact.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_cd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_ac.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/test/__pycache__/test_ugw.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/test/__pycache__/test_gw.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_cd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/gw/__pycache__/gw_ac.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/thermo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/thermo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/rks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/dispersion.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/__pycache__/rks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_thermo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_vv10_hessian.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_vv10_hessian.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/hessian/test/__pycache__/test_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/scipy_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/scipy_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/parameters.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/numpy_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/misc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/logger.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/misc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/linalg_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/exceptions.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/diis.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/linalg_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/ao2mo/test/__pycache__/test_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/diis.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/__pycache__/numpy_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/dft/test/__pycache__/test_libdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/dft/test/__pycache__/test_sparse_dot.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/dft/test/__pycache__/test_sparse_dot.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_scipy_helper.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/gto/test/__pycache__/test_gridao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_numpy_helper.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/gto/test/__pycache__/test_ecp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_misc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_numint_uniform_grid.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_einsum.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_linalg_helper.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/test/__pycache__/test_diis.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/vvo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/vhf/test/__pycache__/test_nr_direct.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lib/vhf/test/__pycache__/test_nr_direct.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/orth.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/orth.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/nao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/pipek_jacobi.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/ibo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/pipek.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/edmiston.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/ibo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/cholesky.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/cholesky.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/pipek.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/iao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_nao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_orth.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/__pycache__/boys.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_vvo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_ibo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_pipek.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_iao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_cholesky.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/lo/test/__pycache__/test_localizer.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/xmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/tfnal_derivs.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/tfnal_derivs.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/otfnal.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/mspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/otfnal.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/pdft_veff.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/pdft_feff.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/pdft_eff.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/mcpdft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/pdft_eff.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/cmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/otpd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/otpd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/mcpdft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/_dms.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/_libxc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_xmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/__pycache__/lpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_spingaps_atoms.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_pdft_veff.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_pdft_feff.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_otfnal.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_otpd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_mspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_lpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_mgga.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_diatomic_energies.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_cmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/umc2step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcpdft/test/__pycache__/test_mcpdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/umc_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/ucasci.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/umc1step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/mc_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/ucasci.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/mc2step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/newton_casscf_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/newton_casscf_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/casci.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/mc1step_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/casci.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/mc1step_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/avas.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/newton_casscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/avas.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/apc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/dmet_cas.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/apc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/dmet_cas.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/mc1step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/newton_casscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/df.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/casci_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/PiOS.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/casci_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/PiOS.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_ucasci.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_newton_casscf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_n2_df.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_mcao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_umc1step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_apc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_n2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_mc1step.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_c2h4.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_bz_df.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_casci.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_avas.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_bz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/__pycache__/integrators.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/__pycache__/distributions.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/__pycache__/test_velocverlet.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/__pycache__/test_prop.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/__pycache__/test_distributions.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/test/__pycache__/test_NVTBerendson.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mcscf/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/md/__pycache__/integrators.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/ump2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfump2_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/mp2f12_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/ump2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfmp2_native.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfump2_native.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/mp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfump2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfmp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/gmp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/mp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/gmp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfgmp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfmp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfmp2_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfgmp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_f12.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/__pycache__/dfump2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_ump2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_dfmp2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_mp2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_dfump2_native.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_dfump2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_gmp2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mp/test/__pycache__/test_dfmp2_native.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/test/__pycache__/test_nevpt2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/__pycache__/sacasscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/__pycache__/sacasscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/__pycache__/mspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/test/__pycache__/test_sacasscf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/__pycache__/__all__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/nac/test/__pycache__/test_cmspdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/mrpt/__pycache__/nevpt2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_rhf_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_rhf_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_rhf_amplitudes.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/dfadc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/dft/__pycache__/sap_data.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_ground_state_energy.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_kadc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/__pycache__/kadc_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_vs_supercell_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_vs_supercell_ip_highcost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_vs_supercell_ea_highcost.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/adc/test/__pycache__/test_k_vs_supercell_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ao2mo/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ao2mo/__pycache__/eris.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ao2mo/__pycache__/eris.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kuccsd_rdm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kintermediates_rhf_ksymm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_rhf_ea.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kintermediates_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kintermediates_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kintermediates_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kintermediates.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t_rhf_slow.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t_rhf_slow.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_uhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_uhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_t.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_rhf_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_ghf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_rhf_ip.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/__init__.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/__init__.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/ccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kuccsd_supercell_vs_kpts.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kuccsd_supercell_vs_kpts.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kuccsd_openshell.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kuccsd_openshell.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/kccsd_rhf_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_eom_kgccsd_diag.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/__pycache__/eom_kccsd_ghf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kuccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_rccsd_t_shift.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_h_2x2x1.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_eom_kgccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_krccsd_gamma.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_eom_kuccsd_diag.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_krccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_eom_kuccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_krccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kccsd_ksymm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_h_3x3x1.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_eom_krccsd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kgccsd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/cc/test/__pycache__/test_kgccsd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/__pycache__/cisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/__pycache__/kcis_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/test/__pycache__/test_cisd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/test/__pycache__/test_ci.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/ci/__pycache__/kcis_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft_jk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/mdf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft_jk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft_ao2mo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/incore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft_ao2mo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/df_ao2mo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf_builder.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/df_ao2mo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf_builder.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/incore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/fft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/gdf_builder.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/rsdf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/df.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/df_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/outcore.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/outcore.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/mdf_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/mdf_ao2mo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft_jk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/mdf_ao2mo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/gdf_builder.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/df.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/ft_ao.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft_jk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft_ao2mo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft_ao2mo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/aft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/__pycache__/ft_ao.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_aft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf_scf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_ft_ao.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_aft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_outcore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf_builder.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_mdf_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_mdf_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_fft.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_rsdf_1.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_incore.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_mdf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_fft.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_mdf_builder.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_df_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_df_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_df.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_band.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_df.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_aft_ao2mo.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_aft_jk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/rks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/rks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/uks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_gdf_builder.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/uks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/df/test/__pycache__/test_aft_jk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/numint2c.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/roks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/numint2c.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kukspu_ksymm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kuks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kukspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kuks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kroks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krkspu_ksymm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krks_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/numint.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kukspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krks_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krkspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kuks_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/numint.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kuks_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krkspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/krks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/gen_grid.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kgks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/cdft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/gks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/gen_grid.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/kgks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/__pycache__/gks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/pp.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/pp.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/multigrid_pair.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/multigrid_pair.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/utils.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/utils.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/_backend_c.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_sampling.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/_backend_c.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_sampling.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/multigrid.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_multigrid2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_numint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krkspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_multigrid2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/multigrid/__pycache__/multigrid.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krkspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_kukspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_multigrid.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_kukspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_kuks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_gks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krks_ksym.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krks_ksym.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_gen_grid.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_krks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_kgks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_gamma_vs_ks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/eph/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/dft/test/__pycache__/test_gen_grid.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/eph/__pycache__/eph_fd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/geomopt/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/uhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/uhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/uks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/geomopt/__pycache__/geometric_solver.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/uks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/rks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kuks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kuhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/rks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krkspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kukspu.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kukspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krkspu.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kuks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/kuks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/__pycache__/krks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_uks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_uks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_krks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_krks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_krks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_krhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_kuks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_kuks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_rks_stress.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_kukspu.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_kuhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_kuks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_krkspu.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/ecp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/eval_gto.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/neighborlist.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/grad/test/__pycache__/test_rks_stress.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/neighborlist.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/_pbcintor.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/ewald_methods.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/__pycache__/split_HFX_BASIS.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/__pycache__/split_GTH_BASIS_SETS.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__pycache__/split_GTH_POTENTIALS.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/basis/__pycache__/split_BASIS_MOLOPT.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__pycache__/pp_int.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__pycache__/pp_int.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/__pycache__/pp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/test/__pycache__/test_rcut.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/pseudo/test/__pycache__/test_pp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/cell.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/test/__pycache__/test_cell.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/kugw_ac.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/kugw_ac.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gto/__pycache__/cell.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/krgw_cd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/krgw_ac.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/kgw_slow_supercell.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/kgw_slow_supercell.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/kgw_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/gw_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/krgw_cd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/test/__pycache__/test_kugw.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/test/__pycache__/test_krgw.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/gw/__pycache__/krgw_ac.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/ktensor.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/linalg_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/linalg_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/kpts.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/kpts_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/arnoldi.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/kpts_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/__pycache__/kpts.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/test/__pycache__/test_kpts_ksymm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/lib/test/__pycache__/test_kpts.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/mp2.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kump2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kump2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2_stagger.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2_stagger.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_mask.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_dm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_scs.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/__pycache__/kmp2.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_ksym.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_padding.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/mpi_kpoint_helper.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_kpoint_stagger.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_mask_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mp/test/__pycache__/test_kpoint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/__init__.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/__init__.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi_load_balancer.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi_helper.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi_helper.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi_blksize.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/kintermediates_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi_pool.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpitools/__pycache__/mpi.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/stability.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/scfint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/newton_ah.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/khf_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kuhf_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/rsjk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kuhf_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/kccsd_rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/khf_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/mpicc/__pycache__/kccsd_rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kuhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kuhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/rohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/rsjk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kghf_ksymm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/krohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/khf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kghf_ksymm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/khf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/kghf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/ghf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/_response_functions.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/cphf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/hf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_stability.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_scfint.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_khf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/__pycache__/hf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_rsjk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_rohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_band.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_mulliken_meta.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_newton.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_khf_ksym.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_hf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/symmetry.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/pyscf_spglib.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/symmetry.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/space_group.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/geom.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/tables.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/geom.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/basis.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/group.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/basis.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/test/__pycache__/test_basis.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/test/__pycache__/test_spg.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tddft/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/test/__pycache__/test_basis.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/scf/test/__pycache__/test_khf_ksym.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/krks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/symm/__pycache__/group.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/kuks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/kuhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/kuhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/krhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_uks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_kuks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/__pycache__/krhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_kuhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/tril.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_krks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/tril.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_rks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/print_funcs.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/pyscf_ase.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tdscf/test/__pycache__/test_krhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/pbc.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/lattice.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/lattice.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/pbc.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/k2gamma.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/make_test_cell.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/pywannier90.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/k2gamma.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/test/__pycache__/test_k2gamma.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/__pycache__/pywannier90.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__pycache__/x2c1e.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/tools/test/__pycache__/test_pbc.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__pycache__/x2c1e.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/__pycache__/mm_mole.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__pycache__/sfx2c1e.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/__pycache__/sfx2c1e.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/pbc/x2c/test/__pycache__/test_x2c.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/__pycache__/itrf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/__pycache__/itrf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__pycache__/mm_mole.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__pycache__/mm_mole.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/test/__pycache__/test_qmmm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/test/__pycache__/test_qmmm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/test/__pycache__/test_itrf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/test/__pycache__/test_grad_mm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/uhf_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/uhf_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__pycache__/itrf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/qmmm/pbc/__pycache__/itrf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/jk.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/jk.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/rohf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ucphf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/uhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ucphf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/hf_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/stability_slow.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/hf_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/uhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/atom_hf_pp.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/stability.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/atom_hf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/atom_hf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/addons.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/dhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/hf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ghf_symm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ghf_symm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/hf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ghf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/dispersion.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/cphf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/diis.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/ghf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/cphf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/chkfile.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/atom_ks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/dhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/_response_functions.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/addons.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/_vhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/_response_functions.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_vhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_vhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_stability.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_bz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/__pycache__/_vhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_uhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_response_function.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_he.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_h2o_vdz.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_h2o.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_diis.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_ghf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/__pycache__/sgx_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/__pycache__/sgx.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_rhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/test/__pycache__/test_sgx_jk.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/test/__pycache__/test_sgx.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/sgx/__pycache__/sgx.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/scf/test/__pycache__/test_dhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/smd_experiment.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/pcm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/pol_embed.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/smd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/smd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/pol_embed.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/cosmors.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/ddcosmo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/ddpcm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/ddcosmo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/__init__.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/__init__.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/_attach_solvent.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/smd_experiment.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/smd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/__pycache__/_attach_solvent.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/ddcosmo_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/pcm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/ddcosmo_tdscf_grad.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__pycache__/smd.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__pycache__/smd_experiment.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/ddcosmo_tdscf_grad.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/grad/__pycache__/pcm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddpcm.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd_hessian.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd_hessian.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_tdscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddcosmo_tdscf_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__pycache__/pcm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/hessian/__pycache__/pcm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd_grad.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_tdscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd_grad.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_hessian.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_hessian.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_smd.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_cosmors.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pol_embed.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_grad.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm_grad.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_pcm.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddcosmo_grad.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddcosmo.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddcosmo.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/__pycache__/ciah.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/solvent/test/__pycache__/test_ddcosmo_grad.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/param.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/test/__pycache__/test_newton_ah.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/__pycache__/newton_ah.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/msym.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/soscf/__pycache__/newton_ah.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/basis.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/basis.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/sph.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/geom.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/cg.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/Dmatrix.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/Dmatrix.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_sph.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_basis.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_basis.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_Dmatrix.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_addons.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tddft/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/__pycache__/geom.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/uks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/uks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/symm/test/__pycache__/test_geom.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/ghf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/uhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/uhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/dks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/rks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/rks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/ghf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/dhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/dhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/_lr_eig.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/gks.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/rhf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/gks.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/rhf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/__pycache__/_lr_eig.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tddks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tdrks_vv10.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tduks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tdrks_vv10.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tduhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tdrhf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/ring.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/qcschema.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/wfn_format.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tdgks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/qcschema.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/finite_diff.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/finite_diff.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/molden.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/fcidump.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/dump_mat.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tdscf/test/__pycache__/test_tdrks.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/mo_mapping.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/mo_mapping.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/chkfile_util.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/molden.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/fcidump.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/chgcar.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/chgcar.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/cubegen.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/c60struct.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_qcschema.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_molden.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_mo_mapping.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/__pycache__/cubegen.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_finite_diff.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_fcidump.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_finite_diff.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/tools/test/__pycache__/test_cubegen.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/tdscf.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/stability.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/tdscf.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/sfx2c1e_hess.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/sfx2c1e_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/sfx2c1e.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/__init__.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/sfx2c1e.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/newton_ah.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/x2c.cpython-314.opt-1.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/_response_functions.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/dft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/newton_ah.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/__pycache__/x2c.cpython-314.pyc: replacing with normalized version
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/__pycache__/test_tdscf.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/__pycache__/test_x2c_grad.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/__pycache__/test_dft.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/__pycache__/test_x2c.cpython-314.opt-1.pyc: rewriting with normalized contents
/builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr/lib64/python3.14/site-packages/pyscf/x2c/test/__pycache__/test_x2c_hess.cpython-314.opt-1.pyc: rewriting with normalized contents
Scanned 297 directories and 3624 files,
    processed 1378 inodes,
    1378 modified (648 replaced + 730 rewritten),
    0 unsupported format, 0 errors
+ /usr/bin/linkdupes --brp /builddir/build/BUILD/python-pyscf-2.11.0-build/BUILDROOT/usr
Scanned 296 directories and 3624 files,
    considered 3624 files, read 247 files, linked 8 files, 0 errors
    sum of sizes of linked files: 244590 bytes
Reading /builddir/build/BUILD/python-pyscf-2.11.0-build/SPECPARTS/rpm-debuginfo.specpart
Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.dgM6Qn
+ umask 022
+ cd /builddir/build/BUILD/python-pyscf-2.11.0-build
+ CFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CFLAGS
+ CXXFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Werror=format-security -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer  '
+ export CXXFLAGS
+ FFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FFLAGS
+ FCFLAGS='-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wp,-U_FORTIFY_SOURCE,-D_FORTIFY_SOURCE=3 -Wp,-D_GLIBCXX_ASSERTIONS -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -mbranch-protection=standard -fasynchronous-unwind-tables -fstack-clash-protection -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -I/usr/lib64/gfortran/modules  '
+ export FCFLAGS
+ VALAFLAGS=-g
+ export VALAFLAGS
+ RUSTFLAGS='-Copt-level=3 -Cdebuginfo=2 -Ccodegen-units=1 -Cstrip=none -Cforce-frame-pointers=yes -Clink-arg=-specs=/usr/lib/rpm/redhat/redhat-package-notes --cap-lints=warn'
+ export RUSTFLAGS
+ LDFLAGS='-Wl,-z,relro -Wl,--as-needed  -Wl,-z,pack-relative-relocs -Wl,-z,now -specs=/usr/lib/rpm/redhat/redhat-hardened-ld -specs=/usr/lib/rpm/redhat/redhat-hardened-ld-errors -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1  -Wl,--build-id=sha1 -specs=/usr/lib/rpm/redhat/redhat-package-notes  '
+ export LDFLAGS
+ LT_SYS_LIBRARY_PATH=/usr/lib64:
+ export LT_SYS_LIBRARY_PATH
+ CC=gcc
+ export CC
+ CXX=g++
+ export CXX
+ cd pyscf-2.11.0
+ bash .github/workflows/run_tests.sh
.github/workflows/run_tests.sh: line 12: python: command not found
============================= test session starts ==============================
platform linux -- Python 3.14.2, pytest-8.4.2, pluggy-1.6.0
rootdir: /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0
configfile: pytest.ini
plugins: cov-7.0.0
output file: /dev/null
output file: /dev/null
This module is deprecated and will be removed in future release.  Please use cell.pbc_intor and pbc.hf.get_hcore.
collected 3236 items / 251 deselected / 2985 selected

pyscf/adc/test/test_radc/test_approx_trans_mom_H2O.py ..
pyscf/adc/test/test_radc/test_ea_H2O.py FFF
pyscf/adc/test/test_radc/test_ea_N2.py F.FF
pyscf/adc/test/test_radc/test_ea_outcore_H2O.py ..
pyscf/adc/test/test_radc/test_ee_H2O.py ..F
pyscf/adc/test/test_radc/test_ee_N2.py ..F
pyscf/adc/test/test_radc/test_ee_df_H2O.py ..F
pyscf/adc/test/test_radc/test_ee_df_N2.py ..F
pyscf/adc/test/test_radc/test_ee_outcore_H2O.py ..F
pyscf/adc/test/test_radc/test_ip_H2O.py FFF
pyscf/adc/test/test_radc/test_ip_N2.py F.FF
pyscf/adc/test/test_radc/test_ip_cvs_H2O.py .F.
pyscf/adc/test/test_radc/test_ip_cvs_N2.py ..F
pyscf/adc/test/test_radc/test_ip_ea_df_N2.py .F...
pyscf/adc/test/test_radc/test_ip_outcore_H2O.py ..F
pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py .F.
pyscf/adc/test/test_uadc/test_ea_N2.py ...F
pyscf/adc/test/test_uadc/test_ea_OH.py ...F
pyscf/adc/test/test_uadc/test_ea_P.py ..F
pyscf/adc/test/test_uadc/test_ea_outcore_OH.py ..
pyscf/adc/test/test_uadc/test_ee_CN.py FFF
pyscf/adc/test/test_uadc/test_ee_F2.py FFF
pyscf/adc/test/test_uadc/test_ee_H2O.py FFF
pyscf/adc/test/test_uadc/test_ee_O2.py FFF
pyscf/adc/test/test_uadc/test_ee_OH.py FFF
pyscf/adc/test/test_uadc/test_ee_df_CN.py FFF
pyscf/adc/test/test_uadc/test_ee_df_F2.py FFF
pyscf/adc/test/test_uadc/test_ee_df_H2O.py FFF
pyscf/adc/test/test_uadc/test_ee_df_O2.py FFF
pyscf/adc/test/test_uadc/test_ee_df_OH.py FFF
pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py FFF
pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py FFF
pyscf/adc/test/test_uadc/test_ee_outcore_F2.py FFF
pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py FFF
pyscf/adc/test/test_uadc/test_ee_outcore_O2.py FFF
pyscf/adc/test/test_uadc/test_ee_outcore_OH.py FFF
pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py FFF
pyscf/adc/test/test_uadc/test_ee_rohf_CN.py FFF
pyscf/adc/test/test_uadc/test_ee_rohf_O2.py FFF
pyscf/adc/test/test_uadc/test_ee_rohf_OH.py FFF
pyscf/adc/test/test_uadc/test_ip_N2.py ...
pyscf/adc/test/test_uadc/test_ip_OH.py ..FF
pyscf/adc/test/test_uadc/test_ip_P.py ..F
pyscf/adc/test/test_uadc/test_ip_cvs_N2.py ..
pyscf/adc/test/test_uadc/test_ip_cvs_OH.py ..F
pyscf/adc/test/test_uadc/test_ip_cvs_P.py ..
pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py .FF.F
pyscf/adc/test/test_uadc/test_ip_outcore_OH.py ..
pyscf/agf2/test/test_c_agf2.py ....
pyscf/agf2/test/test_dfragf2_h2o.py EEE
pyscf/agf2/test/test_dfuagf2_beh.py EEE
pyscf/agf2/test/test_ragf2_h2o.py EEEEEEE
pyscf/agf2/test/test_uagf2_beh.py EEEEEE
pyscf/ao2mo/test/test_addons.py ......
pyscf/ao2mo/test/test_incore.py F.
pyscf/ao2mo/test/test_init.py ....
pyscf/ao2mo/test/test_nrr_outcore.py output file: /dev/null
Foutput file: /dev/null
F
pyscf/ao2mo/test/test_outcore.py ....
pyscf/ao2mo/test/test_r_outcore.py output file: /dev/null
F..
pyscf/ao2mo/test/test_semi_incore.py FF
pyscf/cc/test/test_2e.py F
pyscf/cc/test/test_addons.py output file: /dev/null
F...
pyscf/cc/test/test_ccd.py output file: /dev/null
.F
pyscf/cc/test/test_ccsd_lambda.py output file: /dev/null
FF
pyscf/cc/test/test_ccsd_t.py output file: /dev/null
CCSD(T) correction = -45.9602870517531
CCSD(T) correction = -45.9602870517531
.CCSD(T) correction = -0.987569101397208
.converged SCF energy = -75.9570720864205
E(CCSD) = -76.10231441007031  E_corr = -0.1452423236497694
CCSD(T) correction = -0.000995245367040057
F...
pyscf/cc/test/test_dfccsd.py output file: /dev/null
.FFF......FFFWARN: CCSD detected DF being used in the HF object. MO integrals are computed based on the DF 3-index tensors.
It's recommended to use dfccsd.CCSD for the DF-CCSD calculations
.
pyscf/cc/test/test_dfuccsd.py output file: /dev/null
EEEEEEEEEEEE
pyscf/cc/test/test_eom_gccsd.py output file: /dev/null
EEEEEEEEEEEEE
pyscf/cc/test/test_eom_rccsd.py EEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEEE
pyscf/cc/test/test_eom_uccsd.py EEEEEEEEEEEEEEEEEEE
pyscf/cc/test/test_fno.py <class 'pyscf.cc.ccsd.CCSD'> does not have attributes  delta_emp2
output file: /dev/null
..<class 'pyscf.cc.dfccsd.RCCSD'> does not have attributes  delta_emp2
output file: /dev/null
..
pyscf/cc/test/test_fno_uhf.py <class 'pyscf.cc.uccsd.UCCSD'> does not have attributes  delta_emp2
output file: /dev/null
FF
pyscf/cc/test/test_gccsd.py WARN: system HOMO 0.12399495943727 >= system LUMO -0.474582388935664
output file: /dev/null
EEEEEEEEEEEEE
pyscf/cc/test/test_gccsd_lambda.py converged SCF energy = -75.9747238131997
E(CCSD) = -76.1192038254041  E_corr = -0.1444800122043561
Fconverged SCF energy = -75.7263969090357  <S^2> = 2.0038016  2S+1 = 3.0025333
.
pyscf/cc/test/test_gccsd_t.py WARN: system HOMO 0.15521155033593 >= system LUMO -0.461751483408136
output file: /dev/null
EEE
pyscf/cc/test/test_h2o.py output file: /dev/null
...FF..
pyscf/cc/test/test_momgfccsd.py EEEEEEEEEEEEE
pyscf/cc/test/test_qcisd.py output file: /dev/null
output file: /dev/null
.output file: /dev/null
.
pyscf/cc/test/test_rccsd.py output file: /dev/null
EEEEEEEEEEEEEEEEEEEE
pyscf/cc/test/test_rccsd_lambda.py output file: /dev/null
FFFF
pyscf/cc/test/test_rccsd_t_lambda.py output file: /dev/null
FF
pyscf/cc/test/test_uccsd.py output file: /dev/null
EEEEEEEEEEEEEEEEEEEEEE
pyscf/cc/test/test_uccsd_lambda.py converged SCF energy = -75.7263969090357  <S^2> = 2.0038016  2S+1 = 3.0025333
FF
pyscf/cc/test/test_uccsd_t.py WARN: system HOMO 0.155211550335933 >= system LUMO -0.461751483408137
output file: /dev/null
EEE
pyscf/ci/test/test_cisd.py .....converged SCF energy = -75.9839484981054
converged SCF energy = -75.9839484981056
E(RCISD_Scanner) = -76.11407702150422  E_corr = -0.1301285233985903
....Foutput file: /dev/null
...converged SCF energy = -75.9839484981053
E(RCISD_Scanner) = -76.11407702160155  E_corr = -0.1301285234962508
converged SCF energy = -75.9797437122864
E(RCISD_Scanner) = -76.1046342897222  E_corr = -0.1248905774358073
...converged SCF energy = -74.9630631297276
RCISD root 0  E = -74.97957319008326
RCISD root 1  E = -74.4223097377598
RCISD root 0  E = -74.99171437606927
RCISD root 1  E = -74.52184774467389
RCISD root 0  E = -74.97957052564576
RCISD root 1  E = -74.51172556789621
RCISD root 0  E = -74.96774861270049
RCISD root 1  E = -74.40678479500477
..
pyscf/ci/test/test_gcisd.py ........output file: /dev/null
..output file: /dev/null
.WARN: system HOMO 0.123994959437268 >= system LUMO -0.474582388935663
output file: /dev/null
..converged SCF energy = -74.9630631297277
GCISD root 0  E = -74.98930350089036
GCISD root 1  E = -74.58506475379208
GCISD root 2  E = -74.54980774039208
GCISD root 0  E = -74.98579707120022
GCISD root 1  E = -74.58506475379208
GCISD root 2  E = -74.54980481455478
.
pyscf/ci/test/test_ucisd.py ...WARN: RCISD method does not support ROHF method. ROHF object is converted to UHF object and UCISD method is called.
output file: /dev/null
..F.WARN: system HOMO 0.426381156259209 >= system LUMO -0.39307763933098
output file: /dev/null
.converged SCF energy = -74.9630631297288  <S^2> = 1.622702e-12  2S+1 = 1
UCISD root 0  E = -74.97145934633076
UCISD root 1  E = -74.54243831698481
UCISD root 0  E = -74.98256256756451
UCISD root 1  E = -74.54979573092957
UCISD root 0  E = -74.9656249917566
UCISD root 1  E = -74.52709834846861
UCISD root 0  E = -74.96775221800993
UCISD root 1  E = -74.45880145449355
.converged SCF energy = -75.9832108869505

WARN: DF-UCISD for DFHF method <pyscf.df.df_jk.DFUHF object at 0xffff7f537b50> is not available. Normal UCISD method is called.

Fconverged SCF energy = -75.7256085746603  <S^2> = 2.0037873  2S+1 = 3.0025238

WARN: DF-UCISD for DFHF method <pyscf.df.df_jk.DFUHF object at 0xffff70e5d6a0> is not available. Normal UCISD method is called.

F
pyscf/df/test/test_addons.py .
WARN: Even tempered Gaussians are generated as DF auxbasis for  He

..
pyscf/df/test/test_df.py .WARN: Value of _cderi is ignored. DF integrals will be saved in file /tmp/tmp6ymvpac_ .
......
pyscf/df/test/test_df_grad.py FFFFFFFFFconverged SCF energy = -75.3510315748547  <S^2> = 0.75157967  2S+1 = 2.001579
converged SCF energy = -75.3510128482145  <S^2> = 0.75157972  2S+1 = 2.0015791
--------------- UKS gradients ---------------
         x                y                z
0 O     0.0000000000    -0.0000000000     0.0532918595
1 H    -0.0000000000     0.0675276806    -0.0266519956
2 H    -0.0000000000    -0.0675276806    -0.0266519956
----------------------------------------------
FF
pyscf/df/test/test_df_hessian.py FFFFFFF
pyscf/df/test/test_df_jk.py output file: /dev/null
output file: /dev/null
.converged SCF energy = -1.06610864931794
converged SCF energy = -1.06610864931794
...............
pyscf/df/test/test_incore.py ......
pyscf/df/test/test_outcore.py output file: /dev/null
..
pyscf/dft/test/test_dftu.py converged SCF energy = -76.2512755088974
converged SCF energy = -76.2660138488192
converged SCF energy = -76.2604853864528
converged SCF energy = -76.254958825152
converged SCF energy = -76.2475930402609
converged SCF energy = -76.2420709289557
converged SCF energy = -76.2365507308819
Uresp = 5.892604, chi0 = -0.087351, chif = -0.057668
.converged SCF energy = -76.2512755088973  <S^2> = 1.1413093e-12  2S+1 = 1
converged SCF energy = -76.2660138488192  <S^2> = 8.8817842e-16  2S+1 = 1
converged SCF energy = -76.2604853864528  <S^2> = -1.7763568e-15  2S+1 = 1
converged SCF energy = -76.254958825152  <S^2> = -2.6645353e-15  2S+1 = 1
converged SCF energy = -76.2475930402608  <S^2> = -6.2172489e-15  2S+1 = 1
converged SCF energy = -76.2420709289556  <S^2> = -2.6645353e-15  2S+1 = 1
converged SCF energy = -76.2365507308819  <S^2> = 4.4408921e-15  2S+1 = 1
Uresp = 5.892598, chi0 = -0.087351, chif = -0.057668
.
pyscf/dft/test/test_dks.py output file: /dev/null
......
pyscf/dft/test/test_gks.py output file: /dev/null
.........
pyscf/dft/test/test_grids.py output file: /dev/null
..WARN: n_ang 11 for atom 0 O is not the supported Lebedev angular grids. Set n_ang to 50
WARN: n_ang 11 for atom 1 H is not the supported Lebedev angular grids. Set n_ang to 50
.......
pyscf/dft/test/test_h2o.py output file: /dev/null
output file: /dev/null
output file: /dev/null
output file: /dev/null
.........WARN: B1 HOMO -0.402195769494033 > system LUMO -0.402195769494033
WARN: B1 LUMO -0.402195769494033 < system HOMO -0.402195769494033
......................WARN: alpha-B1 HOMO -0.426962052077929 > system LUMO -0.426962052077929
..WARN: alpha-B1 HOMO -0.402195769494033 > system LUMO -0.402195769494033
..WARN: alpha-B1 HOMO -0.426962052077927 > system LUMO -0.426962052077927
.WARN: system HOMO -0.429615333437157 >= system LUMO -0.429615333437157
..WARN: alpha-B1 HOMO -0.402195769494033 > system LUMO -0.402195769494033
........
pyscf/dft/test/test_he.py output file: /dev/null
converged SCF energy = -0.435670232979571
converged SCF energy = -0.435670232979571
.....converged SCF energy = -1.93633205864862
converged SCF energy = -1.93633205864862
............
pyscf/dft/test/test_libxc.py .............Possible xc_code ['GGA_X_APBE', 'GGA_K_APBE'] matches APBE. XC parser takes GGA_X_APBE
You can add prefix to APBE for a specific functional (e.g. GGA_X_APBE, HYB_MGGA_X_APBE)
...
pyscf/dft/test/test_numint.py output file: /dev/null
.WARN: eval_rho1 does not support complex density, eval_rho is called instead
WARN: eval_rho1 does not support complex density, eval_rho is called instead
.........F......
pyscf/dft/test/test_numint2c.py ....
pyscf/dft/test/test_r_numint.py .......
pyscf/dft/test/test_xc_deriv.py ...............
pyscf/dft/test/test_xcfun.py .........Possible xc_code ['GGA_X_APBE', 'GGA_K_APBE'] matches APBE. XC parser takes GGA_X_APBE
You can add prefix to APBE for a specific functional (e.g. GGA_X_APBE, HYB_MGGA_X_APBE)
.Possible xc_code ['GGA_X_APBE', 'GGA_K_APBE'] matches APBE. XC parser takes GGA_X_APBE
You can add prefix to APBE for a specific functional (e.g. GGA_X_APBE, HYB_MGGA_X_APBE)
.
pyscf/eph/test/test_rhf.py output file: /dev/null
.
pyscf/eph/test/test_rks.py output file: /dev/null
.
pyscf/eph/test/test_uhf.py output file: /dev/null
.
pyscf/eph/test/test_uks.py output file: /dev/null
.
pyscf/fci/test/test_addons.py ..............
pyscf/fci/test/test_cistring.py .........
pyscf/fci/test/test_direct_nosym.py .....
pyscf/fci/test/test_ep.py ..check 1e DM
check 2e DM
check 2e DM
check phonon DM
.
pyscf/fci/test/test_rdm.py .......
pyscf/fci/test/test_selected_ci.py converged SCF energy = -1.06610864931794

WARN: 
This is an inefficient dialect of Selected CI using the same structure as
determinant based FCI algorithm. For the efficient Selected CI programs,
it is recommended to use the Dice program (https://github.com/sanshar/Dice.git).

CASCI E = -1.10115033023262  E(CI) = -1.63032754115262  S^2 = 0.0000000
.............
WARN: 
This is an inefficient dialect of Selected CI using the same structure as
determinant based FCI algorithm. For the efficient Selected CI programs,
it is recommended to use the Dice program (https://github.com/sanshar/Dice.git).

..icycle 0  ci.shape (19, 19)  E = -5.44934589231441
icycle 1  ci.shape (20, 20)  E = -5.72512544614135
.
WARN: 
  Selected-CI space generated from HF ground state (by double exciting) is not enough for excited states.
  HOMO->LUMO excitations are included in the initial guess.
  NOTE: This may introduce excited states of different symmetry.


..........
pyscf/fci/test/test_spin0.py .........
pyscf/fci/test/test_spin0_symm.py ..converged SCF energy = -14.8482663177551
.
pyscf/fci/test/test_spin1.py .....
WARN: Not enough eigenvectors (len(x0)=21, nroots=36)

......
pyscf/fci/test/test_spin1_cyl_sym.py converged SCF energy = -6.75843091884253
Fconverged SCF energy = -8.02332500600904
F.converged SCF energy = 2.316702515009
CASCI E = 2.65619565854096  E(CI) = 2.21521464944096  S^2 = 2.0000000
Fconverged SCF energy = -108.677513841467
CASCI E = -108.683383594712  E(CI) = -10.0100865091894  S^2 = 5.9999999
Fconverged SCF energy = -149.528366066495
Fconverged SCF energy = 0.951830724693638
F
pyscf/fci/test/test_spin1_symm.py ....converged SCF energy = -75.3005074778384
CASCI E = -75.4345364744247  E(CI) = -4.20588957821452  S^2 = 0.0000000
...converged SCF energy = -14.8482663177551
..
pyscf/fci/test/test_spin_op.py .local spin for H1+H2 = 0
local spin for H1 = 0.75
local spin for H2 = 0.75
tot spin for HH = 0
..F
pyscf/fci/test/test_symm_init_guess.py ..
pyscf/fci/test/test_uhf.py ........
pyscf/geomopt/test/test_addons.py .
pyscf/geomopt/test/test_berny_solver.py ss
pyscf/geomopt/test/test_geometric_solver.py sss
pyscf/grad/test/test_casci.py output file: /dev/null
FWARN: Mulitple states found in CASCI solver. First state is used to compute the Fock matrix and natural orbitals in active space.
FFFconverged SCF energy = -1.08110417598159
CASCI E = -1.09796314384443  E(CI) = -1.59144800869320  S^2 = 0.0000000
FFFFconverged SCF energy = -108.835774209929
CASCI E = -108.929969056254  E(CI) = -5.41670929735658  S^2 = 0.0000000
FFF
pyscf/grad/test/test_casscf.py output file: /dev/null
FFFFFFFFFFF
pyscf/grad/test/test_ccsd.py output file: /dev/null
FFFconverged SCF energy = -108.835774209929
E(CCSD) = -109.0871974240834  E_corr = -0.2514232141542889
FFF
pyscf/grad/test/test_ccsd_t.py output file: /dev/null
FF
pyscf/grad/test/test_cisd.py <class 'pyscf.grad.cisd.Gradients_Scanner'> does not have attributes  state
output file: /dev/null
.<class 'pyscf.grad.cisd.Gradients'> does not have attributes  state
....converged SCF energy = -108.835774209929
E(RCISD) = -109.0670408144827  E_corr = -0.231266604553606

WARN: Unable to to identify input symmetry using original axes.
Different symmetry axes will be used.

--------- RCISD gradients for state 0 ----------
         x                y                z
0 N     0.0000000000     0.0000000000    -0.1703958326
1 N     0.0000000000     0.0000000000     0.1703958326
----------------------------------------------
.
pyscf/grad/test/test_cmspdft.py F.
pyscf/grad/test/test_h2o.py output file: /dev/null
output file: /dev/null
output file: /dev/null
F...WARN: system HOMO 0.123994959437268 >= system LUMO 0.123994959437268
.WARN: Singularity detected in overlap matrix (condition number = 2.02e+06). SCF may be inaccurate and hard to converge.
......WARN: system HOMO 0.0219877438540785 >= system LUMO 0.0219877438540785
.WARN: system HOMO -0.4022041750771 >= system LUMO -0.4022041750771
.
pyscf/grad/test/test_hf.py output file: /dev/null
FF.....
pyscf/grad/test/test_lpdft.py FFFFFFFFFFF
pyscf/grad/test/test_mcpdft.py FFFF
pyscf/grad/test/test_metagga_mcpdft.py FFFFF
pyscf/grad/test/test_mp2.py output file: /dev/null
..WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.003 MB
.converged SCF energy = -75.9843317684121
E(RMP2) = -76.110693660292  E_corr = -0.126361891879914
E(SCS-RMP2) = -76.1102537694334  E_corr = -0.125922001021286
--------------- RMP2 gradients ---------------
         x                y                z
0 O    -0.0000000000     0.0063634746     0.0445078865
1 H     0.0000000000     0.0371735629    -0.0202297876
2 H     0.0000000000    -0.0435370375    -0.0242780989
----------------------------------------------
..converged SCF energy = -108.835774209929
E(RMP2) = -109.110014957886  E_corr = -0.274240747956732
E(SCS-RMP2) = -109.098212333674  E_corr = -0.262438123744904

WARN: Unable to to identify input symmetry using original axes.
Different symmetry axes will be used.

--------------- RMP2 gradients ---------------
         x                y                z
0 N     0.0000000000     0.0000000000    -0.0714308209
1 N     0.0000000000     0.0000000000     0.0714308209
----------------------------------------------
..F
pyscf/grad/test/test_mspdft.py F.F
pyscf/grad/test/test_pdft_diatomic_gradients.py FFFFFFFFFFFF
pyscf/grad/test/test_pdft_h2co.py FF
pyscf/grad/test/test_rhf.py output file: /dev/null
FECP lanl2dz not found for  H
ECP lanl2dz not found for  H
ECP lanl2dz not found for  H
ECP lanl2dz not found for  H
ECP lanl2dz not found for  H
.F.F....F
pyscf/grad/test/test_rks.py output file: /dev/null
.F.......converged SCF energy = -99.7487247853424
--------------- RKS gradients ---------------
         x                y                z
0 H     0.0000000000     0.0000000000    -0.0026893519
1 F    -0.0000000000     0.0000000000     0.0026933205
----------------------------------------------
converged SCF energy = -99.7487249060315
--------------- RKS gradients ---------------
         x                y                z
0 H     0.0000000000     0.0000000000    -0.0026893161
1 F    -0.0000000000     0.0000000000     0.0026891135
----------------------------------------------
.
pyscf/grad/test/test_rkspu.py converged SCF energy = -112.705745479498
...
pyscf/grad/test/test_rohf.py output file: /dev/null
output file: /dev/null
F.SCF not converged.
SCF energy = -75.5783963795899
--------------- ROHF gradients ---------------
         x                y                z
0 O    -0.0000000000     0.0000000000     0.0028164587
1 H    -0.0000000000     0.0428113397    -0.0014082294
2 H     0.0000000000    -0.0428113397    -0.0014082294
----------------------------------------------
.converged SCF energy = -75.9839484981057
--------------- ROHF gradients ---------------
         x                y                z
0 O     0.0000000000     0.0000000000    -0.0241134257
1 H     0.0000000000     0.0043969052     0.0120567128
2 H    -0.0000000000    -0.0043969052     0.0120567128
----------------------------------------------
.
pyscf/grad/test/test_roks.py output file: /dev/null
F.converged SCF energy = -75.924136449846
--------------- ROKS gradients ---------------
         x                y                z
0 O     0.0000000000    -0.0000000000     0.0516999581
1 H    -0.0000000000     0.0638666247    -0.0258541336
2 H    -0.0000000000    -0.0638666247    -0.0258541336
----------------------------------------------
--------------- ROKS gradients ---------------
         x                y                z
0 O     0.0000000000    -0.0000000000     0.0516940493
1 H    -0.0000000000     0.0638566407    -0.0258470246
2 H    -0.0000000000    -0.0638566407    -0.0258470246
----------------------------------------------
converged SCF energy = -75.9265400254143
--------------- ROKS gradients ---------------
         x                y                z
0 O    -0.0000000000     0.0000000000     0.0395990903
1 H    -0.0000000000     0.0586841786    -0.0198038246
2 H    -0.0000000000    -0.0586841786    -0.0198038246
----------------------------------------------
.converged SCF energy = -99.5748529729374
--------------- ROKS gradients ---------------
         x                y                z
0 H     0.0000000000    -0.0000000000    -0.1479101548
1 F    -0.0000000000     0.0000000000     0.1479140856
----------------------------------------------
converged SCF energy = -99.5748530769592
--------------- ROKS gradients ---------------
         x                y                z
0 H     0.0000000000    -0.0000000000    -0.1479101103
1 F    -0.0000000000     0.0000000000     0.1479099091
----------------------------------------------
.converged SCF energy = -75.3503514141293
--------------- ROKS gradients ---------------
         x                y                z
0 O     0.0000000000     0.0000000000     0.0529837148
1 H    -0.0000000000     0.0673568412    -0.0264979195
2 H    -0.0000000000    -0.0673568412    -0.0264979195
----------------------------------------------
--------------- ROKS gradients ---------------
         x                y                z
0 O     0.0000000000     0.0000000000     0.0529917547
1 H    -0.0000000000     0.0673570500    -0.0264958773
2 H    -0.0000000000    -0.0673570500    -0.0264958773
----------------------------------------------
.
pyscf/grad/test/test_tdrhf_grad.py output file: /dev/null
converged SCF energy = -108.835774209929
FFFFF
pyscf/grad/test/test_tdrks_grad.py FFFFFFF
pyscf/grad/test/test_tduhf_grad.py WARN: system HOMO -0.657640956457277 >= system LUMO -0.657640956457278
output file: /dev/null
FF
pyscf/grad/test/test_tduks_grad.py WARN: system HOMO -0.378610208755902 >= system LUMO -0.378610208755903
WARN: system HOMO -0.402961503965004 >= system LUMO -0.402961503965011
output file: /dev/null
FFFFWARN: system HOMO -0.52539915738465 >= system LUMO -0.525399157384651
FF
pyscf/grad/test/test_ucisd.py WARN: system HOMO 0.12399495943727 >= system LUMO -0.474582388935663
<class 'pyscf.grad.ucisd.Gradients'> does not have attributes  state
output file: /dev/null
.WARN: system HOMO 0.123994959437271 >= system LUMO -0.474582388935664
..
pyscf/grad/test/test_uhf.py WARN: system HOMO 0.426371235761396 >= system LUMO 0.426371235761396
output file: /dev/null
output file: /dev/null
FWARN: system HOMO 0.426381156259209 >= system LUMO 0.426381156259209
WARN: system HOMO -0.0656000550145197 >= system LUMO -0.0656000550145197
.converged SCF energy = -75.5805198440488  <S^2> = 0.75528458  2S+1 = 2.0052776
--------------- UHF gradients ---------------
         x                y                z
0 O     0.0000000000    -0.0000000000     0.0032777494
1 H    -0.0000000000     0.0431591308    -0.0016388747
2 H     0.0000000000    -0.0431591308    -0.0016388747
----------------------------------------------
.converged SCF energy = -2.85516047724274  <S^2> = -4.4408921e-16  2S+1 = 1
--------------- UHF gradients ---------------
         x                y                z
0 He     0.0000000000     0.0000000000     0.0000000000
----------------------------------------------
.converged SCF energy = -75.9839484981056  <S^2> = -2.6645353e-15  2S+1 = 1
--------------- UHF gradients ---------------
         x                y                z
0 O     0.0000000000     0.0000000000    -0.0241134240
1 H    -0.0000000000     0.0043969054     0.0120567120
2 H     0.0000000000    -0.0043969054     0.0120567120
----------------------------------------------
.
pyscf/grad/test/test_uks.py WARN: system HOMO -0.40220417567342 >= system LUMO -0.40220417567342
output file: /dev/null
.F.WARN: system HOMO -0.426968666148784 >= system LUMO -0.426968666148784
WARN: system HOMO -0.403556164845613 >= system LUMO -0.403556164845613
.WARN: system HOMO -0.412606810789275 >= system LUMO -0.412606810789275
.WARN: system HOMO -0.402237385896595 >= system LUMO -0.402237385896595
...converged SCF energy = -99.5749115402541  <S^2> = 0.75006089  2S+1 = 2.0000609
--------------- UKS gradients ---------------
         x                y                z
0 H     0.0000000000     0.0000000000    -0.1481125372
1 F    -0.0000000000     0.0000000000     0.1481164669
----------------------------------------------
converged SCF energy = -99.5749116439894  <S^2> = 0.75006089  2S+1 = 2.0000609
--------------- UKS gradients ---------------
         x                y                z
0 H    -0.0000000000     0.0000000000    -0.1481124983
1 F     0.0000000000    -0.0000000000     0.1481122971
----------------------------------------------
.
pyscf/grad/test/test_ukspu.py converged SCF energy = -112.458697679853  <S^2> = 2.0271776  2S+1 = 3.018064
..
pyscf/grad/test/test_ump2.py WARN: system HOMO 0.12399495943727 >= system LUMO -0.474582388935664
output file: /dev/null
FFFF
pyscf/gto/test/test_basis_parser.py ................
pyscf/gto/test/test_ecp.py 
WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.


WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.


WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.

........
WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.


WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.


WARN: ECP for Cu not specified. The basis set lanl2dz include an ECP. Recommended ECP: LANL2DZ.

...converged SCF energy = -5.66197937620795
converged SCF energy = -5.66198034773817
WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 22.563481813201317 AA (42.63880104355518 Bohr)

...
pyscf/gto/test/test_eval_gto.py ..
pyscf/gto/test/test_ft_ao.py .......
pyscf/gto/test/test_mole.py ECP lanl2dz not found for  O1
overwrite output file: /tmp/tmps_tn2i7r
..WARN: alpha-B1 HOMO -0.296386608205432 > system LUMO -0.296386608205432
.....Warning: Basis not found for atom 0 H
Warning: Basis not found for atom 1 H
Warning: Basis not found for atom 3 H
Warning: Basis not found for atom 4 H
Warning: Basis not found for atom 6 H
Warning: Basis not found for atom 7 H
.....ECP lanl2dz not found for  O1
......Assigning the first argument He to mol.atom
..Warning: Basis not found for atom 1 H
Warning: Basis not found for atom 2 H
..
WARN: Mole.unit (angstrom) is changed to Angstrom

True
True
True
.
WARN: Mole.unit (angstrom) is changed to Angstrom

True
True
True
.converged SCF energy = -2.80778395753997
converged SCF energy = -2.80778395753997
converged SCF energy = -2.77188604437939
converged SCF energy = -2.8443618818369
converged SCF energy = -2.85273153347586
..output file: /dev/null
.ECP lanl2dz not found for  H
ECP lanl2dz not found for  O1
ECP lanl08 not found for  O
ECP lanl2dz not found for  H
...WARN: This version does not support symmetry Dooh for cartesian GTO basis. Its subgroup D2h is used
output file: /dev/null
output file: /dev/null

WARN: len(magmom) != natm. Set magmom to zero


WARN: len(magmom) != natm. Set magmom to zero

.ECP lanl2dz not found for  O1
#INFO: **** input file is /usr/bin/pytest ****
#! /usr/bin/python3 -P
import sys
from pytest import console_main
if __name__ == '__main__':
    if sys.argv[0].endswith('.exe'):
        sys.argv[0] = sys.argv[0][:-4]
    sys.exit(console_main())
#INFO: ******************** input file end ********************


System: uname_result(system='Linux', node='2e6d45c7d0094a44af6076e4b8511ec4', release='6.16.7-200.fc42.aarch64', version='#1 SMP PREEMPT_DYNAMIC Thu Sep 11 17:27:40 UTC 2025', machine='aarch64')  Threads 4
Python 3.14.2 (main, Dec  5 2025, 00:00:00) [GCC 15.2.1 20251111 (Red Hat 15.2.1-4)]
numpy 2.4.0  scipy 1.16.2  h5py 3.15.1
Date: Sat Jan 17 09:24:22 2026
PySCF version 2.11.0
PySCF path  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf

[CONFIG] ARGPARSE = False
[CONFIG] DEBUG = False
[CONFIG] MAX_MEMORY = 4000
[CONFIG] TMPDIR = ./pyscftmpdir
[CONFIG] UNIT = angstrom
[CONFIG] VERBOSE = 3
[CONFIG] conf_file = /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/.pyscf_conf.py
[CONFIG] dftd3_DFTD3PATH = ./pyscf/lib/deps/lib
[CONFIG] pbc_tools_pbc_fft_engine = NUMPY+BLAS
[CONFIG] scf_hf_SCF_mute_chkfile = True
[INPUT] verbose = 7
[INPUT] max_memory = 4000 
[INPUT] num. atoms = 3
[INPUT] num. electrons = 9
[INPUT] charge = 1
[INPUT] spin (= nelec alpha-beta = 2S) = 1
[INPUT] symmetry True subgroup None
[INPUT] Mole.unit = Ang
[INPUT] Symbol           X                Y                Z      unit          X                Y                Z       unit  Magmom
[INPUT]  1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr   0.0
[INPUT]  2 O      0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr   0.0
[INPUT]  3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr   0.0
[INPUT] Gaussian nuclear model for atoms dict_keys(['O', 3])
[INPUT] ---------------- BASIS SET ---------------- 
[INPUT] l, kappa, [nprim/nctr], expnt,             c_1 c_2 ...
[INPUT] O
[INPUT] 0    0    [6    /1   ]  3047.5249         0.0018347
                                457.36951         0.0140373
                                103.94869         0.0688426
                                29.210155         0.2321844
                                9.286663          0.4679413
                                3.163927          0.362312
[INPUT] 0    0    [3    /1   ]  7.8682724         -0.1193324
                                1.8812885         -0.1608542
                                0.5442493         1.1434564
[INPUT] 0    0    [1    /1   ]  0.1687144            1
[INPUT] 1    0    [3    /1   ]  7.8682724         0.0689991
                                1.8812885         0.316424
                                0.5442493         0.7443083
[INPUT] 1    0    [1    /1   ]  0.1687144            1
[INPUT] H
[INPUT] 0    0    [3    /1   ]  18.731137         0.0334946
                                2.8253937         0.23472695
                                0.6401217         0.81375733
[INPUT] 0    0    [1    /1   ]  0.1612778            1

nuclear repulsion = 6.36114150294557
point group symmetry = C2v
symmetry origin: [0.18897261 0.37794522 0.18897261]
symmetry axis x: [ 0.57735027 -0.57735027  0.57735027]
symmetry axis y: [ 0.70710678  0.         -0.70710678]
symmetry axis z: [0.40824829 0.81649658 0.40824829]
num. orbitals of irrep A1 = 7
num. orbitals of irrep B1 = 2
num. orbitals of irrep B2 = 4
number of shells = 9
number of NR pGTOs = 30
number of NR cGTOs = 13
basis = {'O': [[0, [3047.5249, 0.0018347], [457.36951, 0.0140373], [103.94869, 0.0688426], [29.210155, 0.2321844], [9.286663, 0.4679413], [3.163927, 0.362312]], [0, [7.8682724, -0.1193324], [1.8812885, -0.1608542], [0.5442493, 1.1434564]], [0, [0.1687144, 1.0]], [1, [7.8682724, 0.0689991], [1.8812885, 0.316424], [0.5442493, 0.7443083]], [1, [0.1687144, 1.0]]], 'H': '6-31g'}
ecp = {'O1': 'lanl2dz'}
bas 0, expnt(s) = [18.731137   2.8253937  0.6401217]
bas 1, expnt(s) = [0.1612778]
bas 2, expnt(s) = [3047.5249    457.36951   103.94869    29.210155    9.286663    3.163927]
bas 3, expnt(s) = [7.8682724 1.8812885 0.5442493]
bas 4, expnt(s) = [0.1687144]
bas 5, expnt(s) = [7.8682724 1.8812885 0.5442493]
bas 6, expnt(s) = [0.1687144]
bas 7, expnt(s) = [18.731137   2.8253937  0.6401217]
bas 8, expnt(s) = [0.1612778]
CPU time:       629.93
......output file: /dev/null
......ECP lanl2dz not found for  O1
WARN: len(magmom) != natm. Set magmom to zero
..
WARN: Mole.unit (angstrom) is changed to B

New geometry
   1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr
New geometry
   1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr
New geometry
   1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr
New geometry
   1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr

WARN: Mole.unit (B) is changed to 1.0

New geometry
   1 H      0.000000000000   1.000000000000   1.000000000000 AA    0.000000000000   1.889726124565   1.889726124565 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.000000000000   1.000000000000   0.000000000000 AA    1.889726124565   1.889726124565   0.000000000000 Bohr

WARN: Mole.unit (1.0) is changed to Ang

New geometry
   1 H      0.000000000000   1.889726124565   1.889726124565 AA    0.000000000000   3.571064825864   3.571064825864 Bohr
   2 O1     0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   3 H      1.889726124565   1.889726124565   0.000000000000 AA    3.571064825864   3.571064825864   0.000000000000 Bohr
.
WARN: This version does not support symmetry Dooh for cartesian GTO basis. Its subgroup D2h is used


WARN: This version does not support symmetry Dooh for cartesian GTO basis. Its subgroup D2h is used

...converged SCF energy = -76.0267656731176
......
pyscf/gto/test/test_moleintor.py ECP LANL2DZ not found for  C1
.................
pyscf/gto/test/test_pp_int.py output file: /dev/null
.
pyscf/gto/test/test_tao.py pass
.
pyscf/gw/test/test_gw.py WARN: Ground state SCF is not converged
output file: /dev/null
output file: /dev/null
FWARN: GW QP energies may not be sorted from min to max
...
pyscf/gw/test/test_ugw.py WARN: beta  nocc = 3  HOMO -0.350826694589575 >= LUMO -0.350826694589574
WARN: system HOMO -0.350826694589573 >= system LUMO -0.350826694589574
WARN: GW QP energies may not be sorted from min to max
output file: /dev/null
..
pyscf/hessian/test/test_rhf.py output file: /dev/null
...F..
pyscf/hessian/test/test_rks.py output file: /dev/null
....
pyscf/hessian/test/test_thermo.py ..converged SCF energy = -74.9630631297292
Mode                                 0                   1                   2
Irrep
Freq [cm^-1]                     2044.5497           4486.6573           4788.2700
Reduced mass [au]                   1.0816              1.0465              1.0820
Force const [Dyne/A]                2.6639             12.4120             14.6156
Char temp [K]                    2941.6518           6455.3009           6889.2545
Normal mode                   x     y     z       x     y     z       x     y     z
       0   O                 0.00 -0.00 -0.07   -0.00 -0.00 -0.05   -0.00 -0.07  0.00
       1   H                -0.00 -0.42  0.53    0.00  0.57  0.39   -0.00  0.54  0.42
       2   H                -0.00  0.42  0.53    0.00 -0.57  0.39    0.00  0.54 -0.42
temperature 298.1500 [K]
pressure 101325.00 [Pa]
Rotational constants [GHz] 819.20368 437.45654 285.17335
Symmetry number 2
Zero-point energy (ZPE) 0.02579 [Eh]   67705.508 [J/mol]
                           tot       elec      trans        rot        vib
Entropy [J/mol/K]       188.538      0.000    144.804     43.730      0.005
Cv [J/mol/K]             24.985      0.000     12.472     12.472      0.042
Cp [J/mol/K]             33.300      0.000     20.786     12.472      0.042
Internal energy [J/mol]                      3718.434   3718.434  67706.777
Internal energy [Eh]   -74.93444  -74.96306
Enthalpy [J/mol]                             6197.391   3718.434  67706.777
Enthalpy [Eh]          -74.93350
Gibbs free energy [J/mol]                  -36975.931  -9319.578  67705.379
Gibbs free energy [Eh] -74.95491
.
pyscf/hessian/test/test_uhf.py WARN: system HOMO 0.123994959437269 >= system LUMO -0.474582388935664
output file: /dev/null
..WARN: system HOMO 0.123994959437268 >= system LUMO -0.474582388935664
.WARN: system HOMO 0.123994959437271 >= system LUMO -0.474582388935664
.
pyscf/hessian/test/test_uks.py WARN: system HOMO -0.423203467980705 >= system LUMO -0.423203467980705
output file: /dev/null
.WARN: system HOMO -0.402204175673421 >= system LUMO -0.402204175673421
.WARN: system HOMO -0.412602341413477 >= system LUMO -0.412602341413477
WARN: MGGA Hessian is sensitive to dft grids. grids.level 4 may not be dense enough.
.WARN: system HOMO -0.460823893561094 >= system LUMO -0.460823893561094
.WARN: system HOMO -0.428901550855981 >= system LUMO -0.428901550855981
.
pyscf/hessian/test/test_vv10_hessian.py output file: /dev/null
.test_vv10_only_hessian_density_fitting
F.F
pyscf/lib/ao2mo/test/test_ao2mo.py .
pyscf/lib/dft/test/test_libdft.py .
pyscf/lib/dft/test/test_sparse_dot.py .........
pyscf/lib/gto/test/test_ecp.py ...........
pyscf/lib/gto/test/test_gridao.py ..................
pyscf/lib/test/test_chkfile.py ..
pyscf/lib/test/test_diis.py ....
pyscf/lib/test/test_einsum.py .FFFF....................
pyscf/lib/test/test_linalg_helper.py ..
WARN: QR decomposition removed 1 vectors.


WARN: Not enough eigenvectors (len(x0)=1, nroots=3)

....0.09751010162622811
0.08627525506097918
0.08978682056959614
.davidson 0 1  |r|= 1.6e+04  e= [40.40943951]  max|de|= 40.4  lindep= 0.0303
davidson 1 2  |r|=  281  e= [21.38743586 33.69376254]  max|de|= 33.7  lindep= 0.0216
davidson 2 4  |r|=  191  e= [ 7.32531567 53.84534357]  max|de|= 53.8  lindep= 0.0302
davidson 3 6  |r|= 38.2  e= [-2.74962377 17.48554403]  max|de|= 17.5  lindep= 0.166
davidson 4 8  |r|= 3.53  e= [-1.03060773 43.27107087]  max|de|= 43.3  lindep= 0.613
davidson 5 10  |r|= 9.92  e= [-0.80144762  9.40212493]  max|de|=  9.4  lindep= 0.184
davidson 6 12  |r|= 8.56  e= [12.7901674  23.94855606]  max|de|= 23.9  lindep= 0.137
Old state -> New state
    0     ->     1 
davidson 7 14  |r|= 0.497  e= [1.07278653 1.92622984]  max|de|= -11.7  lindep= 0.242
davidson 8 16  |r|= 0.202  e= [0.98024661 2.06957245]  max|de|= 0.143  lindep= 0.091
davidson 9 18  |r|= 0.0618  e= [0.98643562 2.10048729]  max|de|= 0.0309  lindep= 0.0201
davidson 10 20  |r|= 0.0587  e= [0.99199459 2.0897071 ]  max|de|= -0.0108  lindep= 0.00619
davidson 11 22  |r|= 0.0538  e= [0.99750359 2.05302372]  max|de|= -0.0367  lindep= 0.0169
davidson 12 24  |r|= 0.0535  e= [0.99970039 2.01364014]  max|de|= -0.0394  lindep= 0.00837
davidson 13 26  |r|= 0.0231  e= [0.99998354 2.00128937]  max|de|= -0.0124  lindep= 0.00369
davidson 14 2  |r|= 0.0231  e= [0.99998354 2.00128937]  max|de|= -4.49e-13  lindep= 0.994
Old state -> New state
    0     ->     1 
davidson 15 4  |r|= 12.8  e= [-128.63978738    1.00006399]  max|de|= -130  lindep= 0.000536
Old state -> New state
    1     ->     0 
    0     ->     1 
davidson 16 6  |r|= 0.00607  e= [1.00000839 2.00012679]  max|de|=  131  lindep= 0.000816
davidson 17 8  |r|= 0.00508  e= [1.00001875 1.99988462]  max|de|= -0.000242  lindep= 0.000294
davidson 18 10  |r|= 0.00509  e= [0.99999936 2.00011443]  max|de|= 0.00023  lindep= 0.000548
davidson 19 12  |r|= 0.00323  e= [1.00001144 1.99997817]  max|de|= -0.000136  lindep= 0.000239
davidson 20 14  |r|= 0.00327  e= [1.00000686 1.99995994]  max|de|= -1.82e-05  lindep= 0.000298
davidson 21 16  |r|= 0.00213  e= [1.00001221 1.99989223]  max|de|= -6.77e-05  lindep= 0.000143
davidson 22 18  |r|= 0.00141  e= [1.00003009 1.99959994]  max|de|= -0.000292  lindep= 0.00011
davidson 23 20  |r|= 0.00116  e= [1.00001833 1.99970235]  max|de|= 0.000102  lindep= 3.48e-05
davidson 24 22  |r|= 0.0011  e= [1.00000173 1.99989816]  max|de|= 0.000196  lindep= 7.62e-05
davidson 25 24  |r|= 0.000741  e= [0.99998866 2.00003012]  max|de|= 0.000132  lindep= 4.53e-05
root 0 converged  |r|= 4.41e-05  e= 0.9999883396003311  max|de|= -3.23e-07
davidson 26 26  |r|= 0.00075  e= [0.99998834 2.00012249]  max|de|= 9.24e-05  lindep= 0.000693
root 1 converged  |r|= 0.00075  e= 2.000122487795307  max|de|= 6e-14
converged 27 2  |r|= 0.00075  e= [0.99998834 2.00012249]  max|de|= 6e-14
......
pyscf/lib/test/test_misc.py .......
pyscf/lib/test/test_numint_uniform_grid.py .......................
pyscf/lib/test/test_numpy_helper.py .....................
pyscf/lib/test/test_scipy_helper.py ......
pyscf/lib/vhf/test/test_nr_direct.py ....
pyscf/lo/test/test_cholesky.py ...
pyscf/lo/test/test_iao.py output file: /dev/null
.
pyscf/lo/test/test_ibo.py output file: /dev/null
.Overwritten attributes  atomic_pops  of <class 'pyscf.lo.pipek.PipekMezey'>
F
pyscf/lo/test/test_localizer.py output file: /dev/null
...F.FF
pyscf/lo/test/test_nao.py ...
pyscf/lo/test/test_orth.py ......
pyscf/lo/test/test_pipek.py output file: /dev/null
.F
pyscf/lo/test/test_vvo.py output file: /dev/null
.F.
pyscf/mcpdft/test/test_cmspdft.py FFF
pyscf/mcpdft/test/test_diatomic_energies.py FFFFFFFFF
pyscf/mcpdft/test/test_lpdft.py .......
pyscf/mcpdft/test/test_mcpdft.py ........converged SCF energy = -0.745871793035567
CASSCF energy = -0.745871793035567
CASCI E = -0.745871793035567  E(CI) = -1.27504900395557  S^2 = 2.0000000
MC-PDFT state 0 E = -0.7470290393938751, Eot(tPBE) = -0.8376844530798241
.......
pyscf/mcpdft/test/test_mgga.py .........
pyscf/mcpdft/test/test_mspdft.py EEEE
pyscf/mcpdft/test/test_otfnal.py ...
pyscf/mcpdft/test/test_otpd.py ..
pyscf/mcpdft/test/test_pdft_feff.py ....
pyscf/mcpdft/test/test_pdft_veff.py ..
pyscf/mcpdft/test/test_spingaps_atoms.py .
pyscf/mcpdft/test/test_xmspdft.py ...
pyscf/mcscf/test/test_addons.py output file: /dev/null
...converged SCF energy = -112.082590552836
E(RMP2) = -112.306856460794  E_corr = -0.224265907958677
E(SCS-RMP2) = -112.299038991277  E_corr = -0.216448438441427
Fconverged SCF energy = -148.766722176949  <S^2> = 2.0191588  2S+1 = 3.0127455
E(UMP2) = -149.005501433402  E_corr = -0.238779256452784
E(SCS-UMP2) = -148.98466883231  E_corr = -0.217946655360828
F......................
pyscf/mcscf/test/test_apc.py converged SCF energy = -77.3553819527406

** APC Active Space Selection **
Calculating APC entropies (N=2)...
ROHF object found. APC uses summed K
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.30982
Setting maximum virtual orbitals [np.int64(8)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.22509
Setting maximum virtual orbitals [np.int64(8), np.int64(10)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.20153
Choosing active space with ranked orbital approach (max_size = (10, 10))...
Singly occupied orbitals found, setting them to have entropy of max + 0.01...
Initial active space of (15,24) has size 78564646600.0
Maximum active space size set to 19404.0
Active space of (15,24) has size 78564646600.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0046)...
Orbital has been dropped
Active space of (13,23) has size 8249287893.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 1                     (occ=2, S=0.0046)...
Orbital has been dropped
Active space of (11,22) has size 717329382.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 22                     (occ=0, S=0.0452)...
Orbital has been dropped
Active space of (11,21) has size 408282336.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 15                     (occ=0, S=0.0517)...
Orbital has been dropped
Active space of (11,20) has size 225350640.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 19                     (occ=0, S=0.0552)...
Orbital has been dropped
Active space of (11,19) has size 120187008.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 23                     (occ=0, S=0.059)...
Orbital has been dropped
Active space of (11,18) has size 61674912.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 16                     (occ=0, S=0.0655)...
Orbital has been dropped
Active space of (11,17) has size 30296448.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 21                     (occ=0, S=0.0666)...
Orbital has been dropped
Active space of (11,16) has size 14158144.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 20                     (occ=0, S=0.0669)...
Orbital has been dropped
Active space of (11,15) has size 6246240.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 17                     (occ=0, S=0.069)...
Orbital has been dropped
Active space of (11,14) has size 2576574.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 14                     (occ=0, S=0.0693)...
Orbital has been dropped
Active space of (11,13) has size 981552.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 13                     (occ=0, S=0.0695)...
Orbital has been dropped
Active space of (11,12) has size 339768.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 11                     (occ=0, S=0.0724)...
Orbital has been dropped
Active space of (11,11) has size 104544.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=0.0772)...
Orbital has been dropped
Active space of (11,10) has size 27720.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 18                     (occ=0, S=0.0809)...
Orbital has been dropped
Final selected active space: ((6, 5),9)
converged SCF energy = -77.3649789551275  <S^2> = 1.0142152  2S+1 = 2.2487465

** APC Active Space Selection **
Calculating APC entropies (N=2)...
UHF object found. APC uses averaged F, summed K, summed occupation, and alpha orbitals.
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.41627
Setting maximum virtual orbitals [np.int64(8)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.24779
Setting maximum virtual orbitals [np.int64(8), np.int64(10)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.22345
Choosing active space with ranked orbital approach (max_size = (10, 10))...
Singly occupied orbitals found, setting them to have entropy of max + 0.01...
Initial active space of (15,24) has size 78564646600.0
Maximum active space size set to 19404.0
Active space of (15,24) has size 78564646600.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0047)...
Orbital has been dropped
Active space of (13,23) has size 8249287893.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 1                     (occ=2, S=0.0047)...
Orbital has been dropped
Active space of (11,22) has size 717329382.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 22                     (occ=0, S=0.0465)...
Orbital has been dropped
Active space of (11,21) has size 408282336.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 19                     (occ=0, S=0.0564)...
Orbital has been dropped
Active space of (11,20) has size 225350640.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 23                     (occ=0, S=0.0595)...
Orbital has been dropped
Active space of (11,19) has size 120187008.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 16                     (occ=0, S=0.0613)...
Orbital has been dropped
Active space of (11,18) has size 61674912.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 15                     (occ=0, S=0.062)...
Orbital has been dropped
Active space of (11,17) has size 30296448.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 14                     (occ=0, S=0.0653)...
Orbital has been dropped
Active space of (11,16) has size 14158144.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 20                     (occ=0, S=0.0666)...
Orbital has been dropped
Active space of (11,15) has size 6246240.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 13                     (occ=0, S=0.0701)...
Orbital has been dropped
Active space of (11,14) has size 2576574.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 21                     (occ=0, S=0.0702)...
Orbital has been dropped
Active space of (11,13) has size 981552.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=0.0813)...
Orbital has been dropped
Active space of (11,12) has size 339768.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 11                     (occ=0, S=0.0817)...
Orbital has been dropped
Active space of (11,11) has size 104544.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 18                     (occ=0, S=0.0821)...
Orbital has been dropped
Active space of (11,10) has size 27720.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 17                     (occ=0, S=0.0835)...
Orbital has been dropped
Final selected active space: ((6, 5),9)
.converged SCF energy = -75.9838934605484

** APC Active Space Selection **
Calculating APC entropies (N=2)...
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.1657
Setting maximum virtual orbitals [np.int64(8)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.14617
Setting maximum virtual orbitals [np.int64(8), np.int64(5)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.12146
Choosing active space with ranked orbital approach (max_size = (10, 10))...
Initial active space of (10,13) has size 429429.0
Maximum active space size set to 19404.0
Active space of (10,13) has size 429429.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0014)...
Orbital has been dropped
Active space of (8,12) has size 70785.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=0.0451)...
Orbital has been dropped
Active space of (8,11) has size 32670.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 7                     (occ=0, S=0.0536)...
Orbital has been dropped
Final selected active space: ((4, 4),10)

** APC Active Space Selection **
Calculating APC entropies (N=2)...
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.1657
Setting maximum virtual orbitals [np.int64(8)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.14617
Setting maximum virtual orbitals [np.int64(8), np.int64(5)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.12146
Choosing active space with ranked orbital approach (max_size = 12)...
Initial active space of (10,13) has size 13
Maximum active space size set to 12
Active space of (10,13) has size 13 larger than 12
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0014)...
Orbital has been dropped
Final selected active space: ((4, 4),12)

** APC Active Space Selection **
Calculating APC entropies (N=2)...
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.1657
Setting maximum virtual orbitals [np.int64(8)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.14617
Setting maximum virtual orbitals [np.int64(8), np.int64(5)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.12146
Choosing active space with ranked orbital approach (max_size = (8, 8))...
Fixed selection of AS size (8,8)...
Final selected active space: ((4, 4),8)

** APC Active Space Selection **
Calculating APC entropies (N=0)...
Transforming F and K to MO basis...
Calculating initial APC entropies...
Calculating final APC entropies...
Maximum entropy: 0.1657
Choosing active space with ranked orbital approach (max_size = (2, 2))...
Initial active space of (10,13) has size 429429.0
Maximum active space size set to 3.0
Active space of (10,13) has size 429429.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0018)...
Orbital has been dropped
Active space of (8,12) has size 70785.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=0.0451)...
Orbital has been dropped
Active space of (8,11) has size 32670.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 7                     (occ=0, S=0.0536)...
Orbital has been dropped
Active space of (8,10) has size 13860.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 10                     (occ=0, S=0.0684)...
Orbital has been dropped
Active space of (8,9) has size 5292.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 11                     (occ=0, S=0.0687)...
Orbital has been dropped
Active space of (8,8) has size 1764.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 1                     (occ=2, S=0.0774)...
Orbital has been dropped
Active space of (6,7) has size 490.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 9                     (occ=0, S=0.0928)...
Orbital has been dropped
Active space of (6,6) has size 175.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 6                     (occ=0, S=0.0956)...
Orbital has been dropped
Active space of (6,5) has size 50.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 5                     (occ=0, S=0.0964)...
Orbital has been dropped
Active space of (6,4) has size 10.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 8                     (occ=0, S=0.1015)...
Active space is not reasonable!
Nactel: 6.0, Nactorbs: 3, Num OS: 0
Condition 2 not met
Active space becomes unreasonable if this orbital is dropped, trying next option...
Attempting to drop orbital 2                     (occ=2, S=0.1317)...
Orbital has been dropped
Active space of (4,3) has size 6.0 larger than 3.0
Dropping lowest entropy orbital...
Attempting to drop orbital 8                     (occ=0, S=0.1015)...
Active space is not reasonable!
Nactel: 4.0, Nactorbs: 2, Num OS: 0
Condition 2 not met
Active space becomes unreasonable if this orbital is dropped, trying next option...
Attempting to drop orbital 3                     (occ=2, S=0.1544)...
Orbital has been dropped
Final selected active space: ((1, 1),2)
Initial active space of (10,13) has size 429429.0
Maximum active space size set to 1764.0
Active space of (10,13) has size 429429.0 larger than 1764.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0)...
Orbital has been dropped
Active space of (8,12) has size 70785.0 larger than 1764.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=1)...
Orbital has been dropped
Active space of (8,11) has size 32670.0 larger than 1764.0
Dropping lowest entropy orbital...
Attempting to drop orbital 3                     (occ=2, S=2)...
Orbital has been dropped
Active space of (6,10) has size 4950.0 larger than 1764.0
Dropping lowest entropy orbital...
Attempting to drop orbital 5                     (occ=0, S=3)...
Orbital has been dropped
Active space of (6,9) has size 2520.0 larger than 1764.0
Dropping lowest entropy orbital...
Attempting to drop orbital 6                     (occ=0, S=4)...
Orbital has been dropped
Final selected active space: ((3, 3),8)
converged SCF energy = -75.8180359048882

** APC Active Space Selection **
Calculating APC entropies (N=2)...
Transforming F and K to MO basis...
Calculating initial APC entropies...
Maximum entropy: 0.18606
Setting maximum virtual orbitals [np.int64(6)] to occupation 1...
Calculating APC entropies (Round 1)...
Maximum entropy: 0.1518
Setting maximum virtual orbitals [np.int64(6), np.int64(5)] to occupation 1...
Calculating final APC entropies...
Maximum entropy: 0.11265
Choosing active space with ranked orbital approach (max_size = (10, 10))...
Initial active space of (10,13) has size 429429.0
Maximum active space size set to 19404.0
Active space of (10,13) has size 429429.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 0                     (occ=2, S=0.0015)...
Orbital has been dropped
Active space of (8,12) has size 70785.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 12                     (occ=0, S=0.045)...
Orbital has been dropped
Active space of (8,11) has size 32670.0 larger than 19404.0
Dropping lowest entropy orbital...
Attempting to drop orbital 7                     (occ=0, S=0.0517)...
Orbital has been dropped
Final selected active space: ((4, 4),10)
.
pyscf/mcscf/test/test_avas.py output file: /dev/null
.
pyscf/mcscf/test/test_c2h4.py output file: /dev/null
...
pyscf/mcscf/test/test_casci.py output file: /dev/null
output file: /dev/null
.converged SCF energy = -54.3884142370103

WARN: Wave-function symmetry for SO3 not supported. Wfn symmetry is mapped to D2h/C2v group.


WARN: mwfnsym Id 4 not found in group SO3. This might be caused by the projection from high-symmetry group to D2h symmetry.

CASSCF energy = -54.3884142370103
CASCI E = -54.3884142370103  E(CI) = -9.65585922972874  S^2 = 3.7500000
.WARN: Mulitple states found in CASCI solver. First state is used to compute the Fock matrix and natural orbitals in active space.
WARN: Mulitple states found in CASCI/CASSCF solver. Density matrix of the first state is generated in .analyze() function.
....WARN: Mulitple states found in CASCI solver. First state is used to compute the Fock matrix and natural orbitals in active space.
WARN: Mulitple states found in CASCI/CASSCF solver. Density matrix of the first state is generated in .analyze() function.
.WARN: mc1step_symm symmetrizes input orbitals
..WARN: mc1step_symm symmetrizes input orbitals
......
pyscf/mcscf/test/test_h2o.py output file: /dev/null
output file: /dev/null
...WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
..WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
..WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
..WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
.
pyscf/mcscf/test/test_mc1step.py ......................
pyscf/mcscf/test/test_mcao2mo.py output file: /dev/null
.WARN: system HOMO -0.478461393546185 >= system LUMO -0.478461393546185
output file: /dev/null
.
pyscf/mcscf/test/test_n2.py output file: /dev/null
output file: /dev/null
...........WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
.WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
...
pyscf/mcscf/test/test_n2_df.py output file: /dev/null
output file: /dev/null
.................
pyscf/mcscf/test/test_newton_casscf.py WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
WARN: HOMO -0.0931797107742214 == LUMO -0.0925136982211491
WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
WARN: SO-CASSCF (Second order CASSCF) is an experimental feature. Its performance is bad for large systems.
output file: /dev/null
output file: /dev/null
.....
pyscf/mcscf/test/test_ucasci.py WARN: system HOMO 0.12399495943727 >= system LUMO -0.474582388935663
WARN: alpha-A1 HOMO 0.12399495943727 > system LUMO -0.474582388935663
WARN: alpha-B1 HOMO -0.474582388935663 > system LUMO -0.474582388935663
WARN: beta-A1 LUMO 0.12399495943727 < system HOMO 0.12399495943727
output file: /dev/null
output file: /dev/null
...WARN: Mulitple states found in UCASCI solver. Density matrix of first state is generated in .analyze() function.
...
pyscf/mcscf/test/test_umc1step.py WARN: system HOMO 0.123994959437269 >= system LUMO -0.474582388935664
output file: /dev/null
converged SCF energy = -2.83567987364057  <S^2> = 0  2S+1 = 1
UCASSCF energy = -2.85057669964974
UCASCI E = -2.85057669964974  E(CI) = -2.85057669964974  S^2 = 0.0000000
UCASSCF energy = -2.83567987364057
UCASCI E = -2.83567987364057  E(CI) = -2.83567987364057  S^2 = 0.0000000
UCASSCF energy = -2.83567987364057
UCASCI E = -2.83567987364057  E(CI) = 0  S^2 = 0.0000000
.........
pyscf/md/test/test_NVTBerendson.py WARN: Mole.unit (angstrom) is changed to B
output file: /dev/null
.
pyscf/md/test/test_distributions.py .
pyscf/md/test/test_prop.py output file: /dev/null
output file: /dev/null
..
pyscf/md/test/test_velocverlet.py WARN: Mole.unit (angstrom) is changed to B
output file: /dev/null
output file: /dev/null
.WARN: Mole.unit (angstrom) is changed to B
.F
pyscf/mp/test/test_dfmp2.py output file: /dev/null
..WARN: DF-HF is found. (ia|jb) is computed based on the DF 3-tensor integrals.
You can switch to dfmp2.MP2 for better performance
.WARN: PBC mean-field does not support direct DFMP2. Caching AO 3c integrals now.
WARN: Overwritting j3c in /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscftmpdir/tmprm51jt51.
output file: /dev/null
....
pyscf/mp/test/test_dfmp2_native.py ...FF...FFF..FF
pyscf/mp/test/test_dfump2.py WARN: system HOMO -0.476818251418643 >= system LUMO -0.476818251418643
WARN: system HOMO -0.476751467460372 >= system LUMO -0.476751467460372
output file: /dev/null
..WARN: UMP2 detected DF being used in the HF object. MO integrals are computed based on the DF 3-index tensors.
It's recommended to use DF-UMP2 module.
.WARN: PBC mean-field does not support direct DFMP2. Caching AO 3c integrals now.
WARN: Overwritting j3c in /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscftmpdir/tmpfiac6o2h.
output file: /dev/null
....
pyscf/mp/test/test_dfump2_native.py ...FFFFFFF.FF
pyscf/mp/test/test_f12.py .
pyscf/mp/test/test_gmp2.py WARN: system HOMO 0.123994959437269 >= system LUMO -0.474582388935664
output file: /dev/null
....Overwritten attributes  ao2mo  of <class 'pyscf.mp.gmp2.GMP2'>
....
pyscf/mp/test/test_mp2.py output file: /dev/null
converged SCF energy = -0.466581849557275

WARN: RMP2 method does not support ROHF method. ROHF object is converted to UHF object and UMP2 method is called.


WARN: RMP2 method does not support ROHF method. ROHF object is converted to UHF object and UMP2 method is called.


WARN: RMP2 method does not support ROHF method. ROHF object is converted to UHF object and UMP2 method is called.

.WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.10108 MB
..WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.04332 MB
WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.04332 MB
WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.04332 MB
.F.WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.10108 MB
.WARN: Not enough memory for integral transformation. Available mem 0 MB, required mem 0.012288 MB
..Overwritten attributes  ao2mo  of <class 'pyscf.mp.mp2.RMP2'>
WARN: DF-HF is found. (ia|jb) is computed based on the DF 3-tensor integrals.
You can switch to dfmp2.MP2 for better performance
.WARN: DF-HF is found. (ia|jb) is computed based on the DF 3-tensor integrals.
You can switch to dfmp2.MP2 for better performance
....
pyscf/mp/test/test_ump2.py WARN: system HOMO 0.100626554688217 >= system LUMO -0.476818251418643
WARN: system HOMO 0.100626554688216 >= system LUMO -0.476818251418644
output file: /dev/null
........Overwritten attributes  ao2mo  of <class 'pyscf.mp.ump2.UMP2'>
WARN: UMP2 detected DF being used in the HF object. MO integrals are computed based on the DF 3-index tensors.
It's recommended to use DF-UMP2 module.
.WARN: UMP2 detected DF being used in the HF object. MO integrals are computed based on the DF 3-index tensors.
It's recommended to use DF-UMP2 module.
.
pyscf/mrpt/test/test_nevpt2.py WARN: Singularity detected in overlap matrix (condition number = 11.2). SCF may be inaccurate and hard to converge.
output file: /dev/null
.........Warning: <pyscf.gto.mole.Mole object at 0xffff71f6fd90> must be initialized before calling SCF.
Initialize <pyscf.gto.mole.Mole object at 0xffff71f6fd90> in <pyscf.scf.uhf.UHF object at 0xffff52bc8250>
.converged SCF energy = -75.5982536370609
CASSCF energy = -75.7956510716015
CASCI E = -75.7956510716015  E(CI) = -20.2461903117022  S^2 = 0.0000000
CASCI state-averaged energy = -75.7956510716015
CASCI energy for each state
  State 0 weight 0.5  E = -75.8131973212191 S^2 = 0.0000000
  State 1 weight 0.5  E = -75.778104821984 S^2 = 0.0000000

WARN: Mulitple states found in CASCI solver. First state is used to compute the Fock matrix and natural orbitals in active space.

CASCI state   0  E = -75.8131973212383  E(CI) = -20.2637365613390  S^2 = 0.0000000
CASCI state   1  E = -75.7781048220074  E(CI) = -20.2286440621080  S^2 = 0.0000000
Sr    (-1)',   E = -0.01606952661811
Si    (+1)',   E = -0.00000216319999
Sijrs (0)  ,   E = -0.00019249170258
Sijr  (+1) ,   E = -0.00007143417899
Srsi  (-1) ,   E = -0.00041881987576
Srs   (-2) ,   E = -0.03696070012973
Sij   (+2) ,   E = -0.00000418152588
Sir   (0)' ,   E = -0.00025525995867
Nevpt2 Energy = -0.053974577189712
Sr    (-1)',   E = -0.01302922228704
Si    (+1)',   E = -0.00000195513560
Sijrs (0)  ,   E = -0.00019253933324
Sijr  (+1) ,   E = -0.00006992244724
Srsi  (-1) ,   E = -0.00042339666019
Srs   (-2) ,   E = -0.03638413890329
Sij   (+2) ,   E = -0.00000240828694
Sir   (0)' ,   E = -0.00026022066879
Nevpt2 Energy = -0.050363803722339
..
pyscf/nac/test/test_cmspdft.py FFFFFF
pyscf/nac/test/test_sacasscf.py FFFFFF
pyscf/pbc/adc/test/test_ground_state_energy.py .MPn: -0.020957664336199788
.
pyscf/pbc/adc/test/test_k_ea.py MPn: -0.020957664336199534
.
pyscf/pbc/adc/test/test_k_ip.py MPn: -0.020957664336199663
.MPn: -0.021717744463064372
.
pyscf/pbc/adc/test/test_k_vs_supercell_ea.py .MPn: -0.020957664336199812
.MPn: -0.020957664336199812
.F
pyscf/pbc/adc/test/test_k_vs_supercell_ip.py .MPn: -0.02095766433619949
.MPn: -0.02095766433619949
.MPn: -0.020836668484091013
.
pyscf/pbc/adc/test/test_kadc.py WARN: Even tempered Gaussians are generated as DF auxbasis for  C
output file: /dev/null
MPn: -0.1146481899102742
MPn: -0.1146481899102742
MPn: -0.1146481899102742
MPn: -0.003532118672187503
.
pyscf/pbc/cc/test/test_eom_kgccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972
<class 'pyscf.pbc.cc.kccsd.GCCSD'> does not have attributes  kpts khelper
output file: /dev/null
EEEE
pyscf/pbc/cc/test/test_eom_kgccsd_diag.py output file: /dev/null
FFF
pyscf/pbc/cc/test/test_eom_krccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972
output file: /dev/null
FFFFFFoutput file: /dev/null
F
pyscf/pbc/cc/test/test_eom_kuccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972
output file: /dev/null
FFF
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py converged SCF energy = -3.88042270970072
Fconverged SCF energy = -3.88042270970072
Fconverged SCF energy = -3.88042270970072
Fconverged SCF energy = -3.88042270970072
Fconverged SCF energy = -4.27149921464943
Fconverged SCF energy = -4.27149921464943
F
pyscf/pbc/cc/test/test_kccsd_ksymm.py output file: /dev/null
EE
pyscf/pbc/cc/test/test_kgccsd.py output file: /dev/null
output file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
FWARN: Singularity detected in overlap matrix (condition number = 1.63e+05). SCF may be inaccurate and hard to converge.
output file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
FFWARN: HOMO-LUMO gap 0.0 too small for KCCSD. May cause issues in convergence.
FWARN: HOMO-LUMO gap 0.0 too small for KCCSD. May cause issues in convergence.
FFF
pyscf/pbc/cc/test/test_krccsd.py WARN: Even tempered Gaussians are generated as DF auxbasis for  He
output file: /dev/null
.output file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
FFFFFFoutput file: /dev/null
FWARN: Non-zero imaginary part of CCSD(T) energy was found -48.89126358639411
WARN: Non-zero imaginary part of CCSD(T) energy was found -48.89126358639411
.F
pyscf/pbc/cc/test/test_krccsd_gamma.py output file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
F
pyscf/pbc/cc/test/test_kuccsd.py ...WARN: Even tempered Gaussians are generated as DF auxbasis for  H
output file: /dev/null
F...F
pyscf/pbc/cc/test/test_kuccsd_openshell.py F
pyscf/pbc/cc/test/test_rccsd_t_shift.py 
WARN: Even tempered Gaussians are generated as DF auxbasis for  H O

converged SCF energy = -16.8936587567774
F
pyscf/pbc/ci/test/test_ci.py converged SCF energy = -3.78491506863179

kshift = 0

kshift = 1
...WARN: Even tempered Gaussians are generated as DF auxbasis for  He
output file: /dev/null

******** <class 'pyscf.pbc.ci.kcis_rhf.KCIS'> ********
nkpts = 2
CIS nocc = 2, nmo = 4
max_memory 4000 MB (current use 787 MB)
using incore ERI storage
    CPU time for CIS integral transformation      0.07 sec, wall time      0.05 sec

kshift = 0
tol 1e-07  toloose 0.000316228
max_cycle 50  max_space 20  max_memory 4000  incore True
davidson 0 1  |r|= 0.0872  e= [1.44542777]  max|de|= 1.45  lindep=    1
davidson 1 2  |r|= 0.0103  e= [1.42497144]  max|de|= -0.0205  lindep= 0.991
davidson 2 3  |r|= 0.000343  e= [1.42492904]  max|de|= -4.24e-05  lindep= 0.985
Drop eigenvector 0, norm=9.66e-16
davidson 3 4  |r|= 9.66e-16  e= [1.4249289]  max|de|= -1.35e-07  lindep=    1
Linear dependency in trial subspace. |r| for each state [0.]
CIS root 0 E = 1.424928903273051

kshift = 1
tol 1e-07  toloose 0.000316228
max_cycle 50  max_space 20  max_memory 4000  incore True
davidson 0 1  |r|= 0.0904  e= [1.5599655]  max|de|= 1.56  lindep=    1
davidson 1 2  |r|= 0.0254  e= [1.51687869]  max|de|= -0.0431  lindep= 0.94
davidson 2 3  |r|= 0.000246  e= [1.51642747]  max|de|= -0.000451  lindep= 0.896
root 0 converged  |r|= 1.72e-15  e= 1.5164274366463608  max|de|= -3.43e-08
converged 3 4  |r|= 1.72e-15  e= [1.51642744]  max|de|= -3.43e-08
CIS root 0 E = 1.516427436646361
    CPU time for CIS diagonalization      0.01 sec, wall time      0.01 sec
    CPU time for CIS      0.07 sec, wall time      0.06 sec
.
pyscf/pbc/ci/test/test_cisd.py converged SCF energy = -4.58399427889068
E(RCISD) = -4.594709793601475  E_corr = -0.01071551471079388
E(UCISD) = -4.594709793601057  E_corr = -0.01071551471037581
E(GCISD) = -4.594709793601063  E_corr = -0.01071551471038205
.
pyscf/pbc/df/test/test_aft.py .....<class 'pyscf.pbc.df.mdf.MDF'> does not have attributes  time_reversal_symmetry
...
WARN: Even tempered Gaussians are generated as DF auxbasis for  He

...
WARN: AFTDF integrals are found in all-electron calculation.  It often causes huge error.
Recommended methods are DF or MDF. In SCF calculation, they can be initialized as
        mf = mf.density_fit()
or
        mf = mf.mix_density_fit()


WARN: ke_cutoff/mesh (0.884407 / [3, 3, 3]) is not enough for AFTDF to get integral accuracy 1e-08.
Coulomb integral error is ~ 3.1e+03 Eh.
Recommended ke_cutoff/mesh are 111.839 / [25  3  3].


WARN: mesh [3, 3, 3] of AFTDF may not be enough to get integral accuracy 1e-08 for 1D PBC system.
Coulomb integral error is ~ 0.054 Eh.
Recommended mesh is [25 40 40].

.
pyscf/pbc/df/test/test_aft_ao2mo.py ....
pyscf/pbc/df/test/test_aft_jk.py .......converged SCF energy = -5.24728359001111
.
pyscf/pbc/df/test/test_band.py .........
pyscf/pbc/df/test/test_df.py ...............
WARN: Even tempered Gaussians are generated as DF auxbasis for  H


WARN: Even tempered Gaussians are generated as DF auxbasis for  H

converged SCF energy = -0.687018457226162

WARN: Even tempered Gaussians are generated as DF auxbasis for  H


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.

converged SCF energy = -0.674692142281995

WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Even tempered Gaussians are generated as DF auxbasis for  H


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.


WARN: Function deprecated. Call pbc.df.rsdf_builder.estimate_ke_cutoff_for_omega instead.

converged SCF energy = -0.678851816639722
.
pyscf/pbc/df/test/test_df_ao2mo.py .......
pyscf/pbc/df/test/test_df_jk.py .......
pyscf/pbc/df/test/test_fft.py ..............
pyscf/pbc/df/test/test_ft_ao.py .........
pyscf/pbc/df/test/test_gdf_builder.py ..........WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

.WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

....WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

.............
pyscf/pbc/df/test/test_incore.py ..
pyscf/pbc/df/test/test_mdf.py .......
pyscf/pbc/df/test/test_mdf_ao2mo.py ....
pyscf/pbc/df/test/test_mdf_builder.py output file: /dev/null
.........WARN: Overwritting j3c in /tmp/tmpk8lxbl9z.
.WARN: Overwritting j3c in /tmp/tmp4nmhhn13.
WARN: Overwritting j3c in /tmp/tmp4nmhhn13.
.WARN: Overwritting j3c in /tmp/tmp1g8acjs7.
WARN: Overwritting j3c in /tmp/tmp1g8acjs7.
.WARN: Overwritting j3c in /tmp/tmpbkih20_z.
WARN: Overwritting j3c in /tmp/tmpbkih20_z.
.WARN: Overwritting j3c in /tmp/tmpi2zaukac.
.WARN: Overwritting j3c in /tmp/tmplbjllb48.
.WARN: Overwritting j3c in /tmp/tmptuqcjno9.
.WARN: Overwritting j3c in /tmp/tmpz8l3xenw.
.WARN: Overwritting j3c in /tmp/tmp7ydozraf.
..........WARN: Overwritting j3c in /tmp/tmpfov68b2a.
.WARN: Overwritting j3c in /tmp/tmpehxdxbo4.
WARN: Overwritting j3c in /tmp/tmpehxdxbo4.
WARN: Overwritting j3c in /tmp/tmpehxdxbo4.
WARN: Overwritting j3c in /tmp/tmpehxdxbo4.
.WARN: Overwritting j3c in /tmp/tmp6j_tuq9i.
WARN: Overwritting j3c in /tmp/tmp6j_tuq9i.
WARN: Overwritting j3c in /tmp/tmp6j_tuq9i.
WARN: Overwritting j3c in /tmp/tmp6j_tuq9i.
.WARN: Overwritting j3c in /tmp/tmp3l_e8g36.
.WARN: Overwritting j3c in /tmp/tmpixqmf253.
.WARN: Overwritting j3c in /tmp/tmp87pn9ahe.
.
pyscf/pbc/df/test/test_mdf_jk.py ......WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 7.737429290400783 AA (14.621622267045268 Bohr)

..
pyscf/pbc/df/test/test_outcore.py .
pyscf/pbc/df/test/test_rsdf.py .......
pyscf/pbc/df/test/test_rsdf_1.py .......
pyscf/pbc/df/test/test_rsdf_ao2mo.py .......
pyscf/pbc/df/test/test_rsdf_builder.py output file: /dev/null
.......WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

.WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

..WARN: Overwritting j3c in /tmp/tmpdlro2crr.
.WARN: Overwritting j3c in /tmp/tmpms3f9js3.
WARN: Overwritting j3c in /tmp/tmpms3f9js3.
WARN: Overwritting j3c in /tmp/tmpms3f9js3.
WARN: Overwritting j3c in /tmp/tmpms3f9js3.
.WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 16.583937014888004 AA (31.33909902517539 Bohr)

.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.


WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.

..WARN: Overwritting j3c in /tmp/tmpmgriakzp.
WARN: Overwritting j3c in /tmp/tmpmgriakzp.
WARN: Overwritting j3c in /tmp/tmpmgriakzp.
WARN: Overwritting j3c in /tmp/tmpmgriakzp.
.WARN: Overwritting j3c in /tmp/tmpuavqlebh.
.WARN: Overwritting j3c in /tmp/tmpawgar_kc.
....
pyscf/pbc/df/test/test_rsdf_jk.py ......
pyscf/pbc/df/test/test_rsdf_scf.py ......
pyscf/pbc/dft/test/test_gen_grid.py .....
pyscf/pbc/dft/test/test_gks.py converged SCF energy = -0.733593654493223  <S^2> = 0.75007225  2S+1 = 2.0000722
.converged SCF energy = -0.609330965763093  <S^2> = 0.75009378  2S+1 = 2.0000938
.
pyscf/pbc/dft/test/test_kgks.py .converged SCF energy = -1.63734569225979
.converged SCF energy = -1.53380953164042
...
pyscf/pbc/dft/test/test_krks.py converged SCF energy = -0.38460752023198
.output file: /dev/null
.output file: /dev/null
.output file: /dev/null
.output file: /dev/null
.output file: /dev/null
output file: /dev/null
.WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
WARN: k-points have lower symmetry than lattice.
output file: /dev/null
....
pyscf/pbc/dft/test/test_krks_ksym.py WARN: k-points have lower symmetry than lattice.
output file: /dev/null
FWARN: k-points have lower symmetry than lattice.
FFFWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
FFWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
FFWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
FFFWARN: k-points have lower symmetry than lattice.
FWARN: k-points have lower symmetry than lattice.
F
pyscf/pbc/dft/test/test_krkspu.py WARN: Input mesh [29 29 29] has lower symmetry than the lattice.
Some of the symmetry operations will be removed.
Recommended mesh is [32 32 32].
WARN: k-points have lower symmetry than lattice.
output file: /dev/null
Foutput file: /dev/null
.WARN: Input mesh [29 29 29] has lower symmetry than the lattice.
Some of the symmetry operations will be removed.
Recommended mesh is [32 32 32].
.
pyscf/pbc/dft/test/test_kuks.py converged SCF energy = -0.384607520231979
converged SCF energy = -0.384607520231979
.F...
pyscf/pbc/dft/test/test_kukspu.py WARN: Input mesh [29 29 29] has lower symmetry than the lattice.
Some of the symmetry operations will be removed.
Recommended mesh is [32 32 32].
WARN: k-points have lower symmetry than lattice.
output file: /dev/null
Foutput file: /dev/null
.WARN: Input mesh [29 29 29] has lower symmetry than the lattice.
Some of the symmetry operations will be removed.
Recommended mesh is [32 32 32].
.
pyscf/pbc/dft/test/test_multigrid.py output file: /dev/null
FFFFFFFFFFFFFFFFFFFFFFFFFF
pyscf/pbc/dft/test/test_multigrid2.py converged SCF energy = -2.93775322308392
--------------- RKS gradients ---------------
         x                y                z
0 H    -0.0000000000    -0.0000000000    -0.0031450933
1 H     0.0000000000     0.0000000000     0.0031450207
----------------------------------------------
.converged SCF energy = -2.93775322308303  <S^2> = 3.4461323e-13  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 H    -0.0000001808    -0.0000001808    -0.0031452969
1 H     0.0000001808     0.0000001808     0.0031452243
----------------------------------------------
..converged SCF energy = -4.55799469715288
--------------- KRKS gradients ---------------
         x                y                z
0 He     0.0037621786     0.0000000046     0.0000000046
1 He    -0.0036176159    -0.0000000047    -0.0000000047
----------------------------------------------
converged SCF energy = -4.55799470621075
--------------- RKS gradients ---------------
         x                y                z
0 He     0.0037621814     0.0000000073     0.0000000073
1 He    -0.0036176180    -0.0000000067    -0.0000000067
----------------------------------------------
converged SCF energy = -4.55799470620958  <S^2> = 5.5666582e-13  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He     0.0037621928     0.0000000185     0.0000000185
1 He    -0.0036176297    -0.0000000182    -0.0000000182
----------------------------------------------
..converged SCF energy = -2.44168568934371
--------------- KRKS gradients ---------------
         x                y                z
0 He     0.0036862933    -0.0000000001    -0.0000000001
1 He    -0.0036862933     0.0000000001     0.0000000001
----------------------------------------------
converged SCF energy = -2.441685693302
--------------- RKS gradients ---------------
         x                y                z
0 He     0.0036862951     0.0000000014     0.0000000014
1 He    -0.0036862945    -0.0000000009    -0.0000000009
----------------------------------------------
converged SCF energy = -2.441685693302  <S^2> = 2.4424907e-15  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He     0.0036862950     0.0000000012     0.0000000012
1 He    -0.0036862944    -0.0000000008    -0.0000000008
----------------------------------------------
.converged SCF energy = -4.48411660916899
--------------- KRKS gradients ---------------
         x                y                z
0 He     0.0036526808     0.0000000060     0.0000000060
1 He    -0.0036526616    -0.0000000060    -0.0000000060
----------------------------------------------
converged SCF energy = -4.48411661696041
--------------- RKS gradients ---------------
         x                y                z
0 He     0.0036526820     0.0000000071     0.0000000071
1 He    -0.0036526621    -0.0000000064    -0.0000000064
----------------------------------------------
converged SCF energy = -4.48411661695874  <S^2> = 2.0428104e-13  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He     0.0036526930     0.0000000186     0.0000000186
1 He    -0.0036526730    -0.0000000178    -0.0000000178
----------------------------------------------
..converged SCF energy = -2.93775322308392
...converged SCF energy = -4.67158844488045
--------------- KRKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2523233888
1 He    -0.0000000000     0.0000000000    -0.2523362440
----------------------------------------------
converged SCF energy = -4.67158844084003
--------------- RKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2523233865
1 He    -0.0000000000    -0.0000000000    -0.2523362590
----------------------------------------------
converged SCF energy = -4.67158844082007  <S^2> = 2.1551649e-12  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2523231315
1 He    -0.0000000000    -0.0000000000    -0.2523360064
----------------------------------------------
..converged SCF energy = -2.67072142062722
--------------- KRKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.3233010095
1 He    -0.0000000000     0.0000000000    -0.3233010095
----------------------------------------------
converged SCF energy = -2.67072142172161
--------------- RKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.3233010109
1 He    -0.0000000000    -0.0000000000    -0.3233010156
----------------------------------------------
converged SCF energy = -2.67072142172162  <S^2> = 1.110223e-15  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.3233010140
1 He    -0.0000000000    -0.0000000000    -0.3233010186
----------------------------------------------
.converged SCF energy = -4.58629177310795
--------------- KRKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2492605646
1 He    -0.0000000000     0.0000000000    -0.2492605543
----------------------------------------------
converged SCF energy = -4.5862917754713
--------------- RKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2492605652
1 He    -0.0000000000    -0.0000000000    -0.2492605661
----------------------------------------------
converged SCF energy = -4.58629177545762  <S^2> = 4.3520743e-14  2S+1 = 1
--------------- UKS gradients ---------------
         x                y                z
0 He    -0.0000000000    -0.0000000000     0.2492601165
1 He    -0.0000000000    -0.0000000000    -0.2492601173
----------------------------------------------
..
pyscf/pbc/dft/test/test_numint.py ...output file: /dev/null
.output file: /dev/null
.output file: /dev/null
....output file: /dev/null
.output file: /dev/null
.
pyscf/pbc/dft/test/test_rks.py output file: /dev/null
..
WARN: Even tempered Gaussians are generated as DF auxbasis for  He

converged SCF energy = -4.71769943875991
.converged SCF energy = -0.62526956972484

WARN: Even tempered Gaussians are generated as DF auxbasis for  H

converged SCF energy = -0.635068828433849
..WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 7.737429290400783 AA (14.621622267045268 Bohr)

...
pyscf/pbc/dft/test/test_sampling.py .
pyscf/pbc/dft/test/test_uks.py output file: /dev/null
...
pyscf/pbc/grad/test/test_krhf.py WARN: HOMO 1.62856504857 == LUMO 1.62856579948
output file: /dev/null
.
pyscf/pbc/grad/test/test_krks.py output file: /dev/null
...
pyscf/pbc/grad/test/test_krks_stress.py ..........SCF not converged.
SCF energy = -15.9975114226978
....
pyscf/pbc/grad/test/test_krkspu.py SCF not converged.
SCF energy = -15.9975114226978
.converged SCF energy = -15.939464667887
--------------- KRKSpU_Scanner gradients ---------------
         x                y                z
0 C    -0.3271693152     0.2249694409     0.0589441872
1 O     0.3271673745    -0.2249705139    -0.0589429173
----------------------------------------------
converged SCF energy = -15.939888970092
converged SCF energy = -15.9390386916941
..
pyscf/pbc/grad/test/test_kuhf.py output file: /dev/null
.
pyscf/pbc/grad/test/test_kuks.py output file: /dev/null
...
pyscf/pbc/grad/test/test_kuks_stress.py ....SCF not converged.
SCF energy = -15.9975114226978
..
pyscf/pbc/grad/test/test_kukspu.py SCF not converged.
SCF energy = -15.9744304628158
.converged SCF energy = -15.9394646678869
--------------- KUKSpU_Scanner gradients ---------------
         x                y                z
0 C    -0.3271693152     0.2249694409     0.0589441872
1 O     0.3271673745    -0.2249705139    -0.0589429173
----------------------------------------------
converged SCF energy = -15.939888970092
converged SCF energy = -15.9390386916941
.
pyscf/pbc/grad/test/test_rks_stress.py ..................
pyscf/pbc/grad/test/test_uks_stress.py .....
pyscf/pbc/gto/pseudo/test/test_pp.py ....
pyscf/pbc/gto/test/test_cell.py WARNING!
  Lattice are not in right-handed coordinate system. This can cause wrong value for some integrals.
  It's recommended to resort the lattice vectors to
a = [[0.78805738 0.57132576 0.35198079]
 [0.00021614 0.17449465 0.74978186]
 [1.36121601 0.27732844 0.65301513]]

..........output file: /dev/null
output file: /dev/null
.output file: /dev/null
.output file: /dev/null
.WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 3.8100759186240003 AA (7.2 Bohr)

WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 17.478082236866125 AA (33.02878861030247 Bohr)

output file: /dev/null
.output file: /dev/null
....
WARN: Mole.unit (angstrom) is changed to Angstrom

.
WARN: Mole.unit (angstrom) is changed to Angstrom

..converged SCF energy = -2.26197131934003
converged SCF energy = -2.26197131934002
converged SCF energy = -2.28740867221804
converged SCF energy = -2.28361416891689
converged SCF energy = -2.26197131934003
converged SCF energy = -2.26197131934003
converged SCF energy = -2.28740867221805
converged SCF energy = -1.88649138906637  <S^2> = 0.75  2S+1 = 2
converged SCF energy = -1.88649138906637  <S^2> = 0.75  2S+1 = 2
converged SCF energy = -1.87317900517165  <S^2> = 0.75  2S+1 = 2
converged SCF energy = -1.8756882235292  <S^2> = 0.75  2S+1 = 2
converged SCF energy = -1.88649138906637
Makov-Payne correction for charged 3D PBC systems
Corrections (AU)
       Monopole      Dipole          Quadrupole    total
SC     0.18767915    -0.00000000    -0.12536368     0.06231546
BCC    0.24072493    -0.00000000    -0.12536368     0.11536124
FCC    0.30327557    -0.00000000    -0.12536368     0.17791188
converged SCF energy = -1.88649138906637
Makov-Payne correction for charged 3D PBC systems
Corrections (AU)
       Monopole      Dipole          Quadrupole    total
SC     0.18767915    -0.00000000    -0.12536368     0.06231546
BCC    0.24072493    -0.00000000    -0.12536368     0.11536124
FCC    0.30327557    -0.00000000    -0.12536368     0.17791188
converged SCF energy = -1.87317900517165
Makov-Payne correction for charged 3D PBC systems
Corrections (AU)
       Monopole      Dipole          Quadrupole    total
SC     0.18767915    -0.00000000    -0.12536368     0.06231546
BCC    0.24072493    -0.00000000    -0.12536368     0.11536124
FCC    0.30327557    -0.00000000    -0.12536368     0.17791188

WARN: k-points have lower symmetry than lattice.

.......
WARN: Mole.unit (angstrom) is changed to Bohr


WARN: Mole.unit (angstrom) is changed to Bohr


WARN: Mole.unit (angstrom) is changed to Bohr


WARN: Mole.unit (AU) is changed to Ang


WARN: Mole.unit (Bohr) is changed to Ang


WARN: Mole.unit (AU) is changed to Ang


WARN: Mole.unit (1.5) is changed to Ang


WARN: Mole.unit (1.5) is changed to Ang

.
pyscf/pbc/gto/test/test_rcut.py ..1e-12 error =  9.324609316056656e-15 3.774758283725532e-15
1.0000000000000001e-11 error =  5.2576472495443466e-14 1.8456374746891044e-14
1e-10 error =  1.47037063624519e-13 5.34934656525202e-14
1e-09 error =  9.050720398245679e-12 3.857220548707e-12
1e-08 error =  1.4113730824444315e-10 6.642922139396765e-11
1.0000000000000001e-07 error =  4.0797610266743917e-10 1.9664337439720546e-10
1e-06 error =  3.1154783234779107e-09 1.6830823438717744e-09
1e-05 error =  9.64539405202948e-08 6.276874331430589e-08
0.0001 error =  2.909945090615501e-07 1.9614669579273509e-07
.
pyscf/pbc/gw/test/test_krgw.py WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: File /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscftmpdir/tmprjdder7z (specified by ._cderi) is overwritten by GDF initialization.
WARN: GW QP energies may not be sorted from min to max
output file: /dev/null
output file: /dev/null
F
pyscf/pbc/gw/test/test_kugw.py WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: GW QP energies may not be sorted from min to max
output file: /dev/null
F
pyscf/pbc/lib/test/test_kpts.py .......
pyscf/pbc/lib/test/test_kpts_ksymm.py SCF not converged.
SCF energy = -7.84676511575938

WARN: k-points have lower symmetry than lattice.


WARN: k-points have lower symmetry than lattice.

...
pyscf/pbc/mp/test/test_dm.py WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
WARN: The coulG kernel for range-separated Coulomb potential for PBC 1 is inaccurate.
output file: /dev/null
.
pyscf/pbc/mp/test/test_kpoint.py output file: /dev/null
.WARN: Even tempered Gaussians are generated as DF auxbasis for  Be
.

******** <class 'pyscf.pbc.scf.khf.KRHF'> ********
method = KRHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-12
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
max_memory 4000 MB (current use 1293 MB)


******** PBC SCF flags ********
N kpts = 2
Exchange divergence treatment (exxdiv) = ewald
    madelung (= occupied orbital energy shift) = 0.41483464269504156
    Total energy shift due to Ewald probe charge = -1/2 * Nelec*madelung = -0.622251964043
DF object = <pyscf.pbc.df.fft.FFTDF object at 0xffff6189caa0>
Set gradient conv threshold to 1e-06
init E= -2.92107011113114
HOMO = 0.288176773721  LUMO = 0.654634512885
cycle= 1 E= -2.19665216744709  delta_E= 0.724  |g|= 0.0549  |ddm|= 3.37
HOMO = 0.0590582470643  LUMO = 0.690863174419
cycle= 2 E= -2.19827677284868  delta_E= -0.00162  |g|= 0.0298  |ddm|= 0.304
HOMO = 0.0576906137065  LUMO = 0.693153271344
cycle= 3 E= -2.19898602523908  delta_E= -0.000709  |g|= 0.005  |ddm|= 0.343
HOMO = 0.0588528045854  LUMO = 0.691391293014
cycle= 4 E= -2.19900462505027  delta_E= -1.86e-05  |g|= 0.00113  |ddm|= 0.0506
HOMO = 0.0582038345518  LUMO = 0.692429654339
cycle= 5 E= -2.1990056323949  delta_E= -1.01e-06  |g|= 9.91e-05  |ddm|= 0.0128
HOMO = 0.0584966256208  LUMO = 0.691966285661
cycle= 6 E= -2.19900563717585  delta_E= -4.78e-09  |g|= 2.03e-05  |ddm|= 0.00063
HOMO = 0.0584676223672  LUMO = 0.692012095961
cycle= 7 E= -2.19900563736488  delta_E= -1.89e-10  |g|= 1.19e-06  |ddm|= 0.000107
HOMO = 0.0584680209568  LUMO = 0.692011432193
cycle= 8 E= -2.19900563736542  delta_E= -5.32e-13  |g|= 5.81e-08  |ddm|= 5.93e-06
HOMO = 0.0584679853388  LUMO = 0.692011497729
Extra cycle  E= -2.19900563736542  delta_E= -1.78e-15  |g|= 2.75e-08  |ddm|= 3.47e-07
converged SCF energy = -2.19900563736542

******** <class 'pyscf.pbc.mp.kmp2.KMP2'> ********
nkpts = 2
nocc = 2
nmo = 5
with_df_ints = False
max_memory 4000 MB (current use 1293 MB)
E(KMP2) = -2.20062621657753  E_corr = -0.00162057921211041
E(SCS-KMP2) = -2.20078176770685  E_corr = -0.00177613034143105
E_corr(same-spin) = -0.000194497745886286
E_corr(oppo-spin) = -0.00142608146622413
.
pyscf/pbc/mp/test/test_kpoint_stagger.py WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: Even tempered Gaussians are generated as DF auxbasis for  H
WARN: Even tempered Gaussians are generated as DF auxbasis for  H
output file: /dev/null
.
pyscf/pbc/mp/test/test_ksym.py EE
pyscf/pbc/mp/test/test_mask.py ........
pyscf/pbc/mp/test/test_mask_uhf.py .........
pyscf/pbc/mp/test/test_padding.py output file: /dev/null
.
pyscf/pbc/mp/test/test_scs.py WARN: Even tempered Gaussians are generated as DF auxbasis for  Be
WARN: Even tempered Gaussians are generated as DF auxbasis for  Be
output file: /dev/null
.WARN: Even tempered Gaussians are generated as DF auxbasis for  Be
output file: /dev/null
FWARN: Even tempered Gaussians are generated as DF auxbasis for  Be
output file: /dev/null
.
pyscf/pbc/scf/test/test_addons.py WARN: WARNING! HOMO is greater than LUMO! This may lead to incorrect canonical occupation.
WARN: WARNING! HOMO is greater than LUMO! This may lead to incorrect canonical occupation.
output file: /dev/null
.....FF
WARN: Even tempered Gaussians are generated as DF auxbasis for  He

converged SCF energy = -5.567693501908
converged SCF energy = -5.56769351503205
converged SCF energy = -5.56785858136944
..F.F
pyscf/pbc/scf/test/test_band.py converged SCF energy = -4.57320061776639
.converged SCF energy = -3.33089753003818
.
pyscf/pbc/scf/test/test_hf.py output file: /dev/null
.output file: /dev/null
.............converged SCF energy = -5.66197937620795
converged SCF energy = -5.66198034773817
...WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 8.610449385543093 AA (16.27139114810597 Bohr)

.......
pyscf/pbc/scf/test/test_khf.py output file: /dev/null
F.WARN: Occupied band above Fermi level: 
k=1, mo_e=[2 3 4 5], mo_occ=[2. 2. 0. 0.]
WARN: Occupied band above Fermi level: 
k=1, mo_e=[2 3 4 5], mo_occ=[2. 2. 0. 0.]
.output file: /dev/null
........Warning: cell.build() is not called in input
output file: /dev/null
.
pyscf/pbc/scf/test/test_khf_ksym.py WARN: k-points have lower symmetry than lattice.
output file: /dev/null
EEEEEEEEEEEEEEEEEEE
pyscf/pbc/scf/test/test_mulliken_meta.py output file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
Foutput file: /dev/null
F
pyscf/pbc/scf/test/test_newton.py output file: /dev/null
...................
pyscf/pbc/scf/test/test_rohf.py output file: /dev/null
F.WARN: Problematic nelec (3, 1) and number of k-points 1 found in KRHF method.
.WARN: Problematic nelec (3, 1) and number of k-points 1 found in KRHF method.
.F.Warning: cell.build() is not called in input
WARN: Problematic nelec (1, 0) and number of k-points 1 found in KRHF method.
Warning: cell.build() is not called in input
output file: /dev/null
output file: /dev/null
..
pyscf/pbc/scf/test/test_rsjk.py FFFF
pyscf/pbc/scf/test/test_scfint.py ..
pyscf/pbc/scf/test/test_stability.py output file: /dev/null
.....
pyscf/pbc/scf/test/test_uhf.py WARN: system HOMO 2.63429280918515 >= system LUMO 0.153343377912651
WARN: system HOMO 3.34131318984706 >= system LUMO 0.408215936149253
WARN: system HOMO 3.30858464277637 >= system LUMO 0.468305596121155
WARN: system HOMO 3.29521895819993 >= system LUMO 0.455845687423706
WARN: system HOMO 3.29427528140414 >= system LUMO 0.457266018358502
WARN: system HOMO 3.29426084404913 >= system LUMO 0.457216787559793
WARN: system HOMO 3.29426169491203 >= system LUMO 0.457221339816749
WARN: system HOMO 3.29426176865997 >= system LUMO 0.457221297572424
output file: /dev/null
.WARN: system HOMO 3.36070922822746 >= system LUMO 0.420162103931824
.FWARN: system HOMO 1.11042252659421 >= system LUMO -0.6672555393163
WARN: system HOMO 3.08543247056778 >= system LUMO 0.189547323119079
.Warning: cell.build() is not called in input
Warning: cell.build() is not called in input
output file: /dev/null
output file: /dev/null
...
pyscf/pbc/symm/test/test_basis.py ......
pyscf/pbc/symm/test/test_spg.py WARNING!
  Size of vacuum may not be enough. The recommended vacuum size is 24.463878104992176 AA (46.23002956317894 Bohr)

..
pyscf/pbc/tdscf/test/test_krhf.py output file: /dev/null
FFFFFoutput file: /dev/null
FFFF
pyscf/pbc/tdscf/test/test_krks.py output file: /dev/null
FFFFoutput file: /dev/null
FFFF
pyscf/pbc/tdscf/test/test_kuhf.py WARN: system HOMO 0.427552128774932 >= system LUMO -0.392409139203598
output file: /dev/null
output file: /dev/null
FF
pyscf/pbc/tdscf/test/test_kuks.py output file: /dev/null
FFoutput file: /dev/null
FF
pyscf/pbc/tdscf/test/test_rhf.py output file: /dev/null
FFFFoutput file: /dev/null
FFFFoutput file: /dev/null
output file: /dev/null
FFFF
pyscf/pbc/tdscf/test/test_rks.py output file: /dev/null
FFFFFFFoutput file: /dev/null
FFFFoutput file: /dev/null
output file: /dev/null
FFFFoutput file: /dev/null
FFFFoutput file: /dev/null
output file: /dev/null
FFFF
pyscf/pbc/tdscf/test/test_uhf.py output file: /dev/null
FFWARN: system HOMO 0.594505807524159 >= system LUMO -0.119761480517414
WARN: system HOMO 0.427552128774933 >= system LUMO -0.392409139203598
output file: /dev/null
output file: /dev/null
FF
pyscf/pbc/tdscf/test/test_uks.py output file: /dev/null
FFFFFWARN: system HOMO 0.351086049512679 >= system LUMO -0.164942853521484
WARN: system HOMO 0.372224369917042 >= system LUMO -0.109398145082476
WARN: system HOMO 0.369788985313156 >= system LUMO -0.119864040275761
WARN: system HOMO 0.371281163613063 >= system LUMO -0.117223123560062
WARN: system HOMO 0.371421958814991 >= system LUMO -0.11723300096601
WARN: system HOMO 0.371422609067518 >= system LUMO -0.117231178820792
WARN: system HOMO 0.237008333008519 >= system LUMO -0.316466163790798
WARN: system HOMO 0.385331124060037 >= system LUMO -0.0783033012630696
WARN: system HOMO 0.370586778103576 >= system LUMO -0.11873573149721
WARN: system HOMO 0.370145454518539 >= system LUMO -0.118489586217734
WARN: system HOMO 0.370145883993405 >= system LUMO -0.118500873852523
WARN: system HOMO 0.370147407363317 >= system LUMO -0.118500055354112
output file: /dev/null
output file: /dev/null
FFoutput file: /dev/null
FFWARN: system HOMO 0.401537400973323 >= system LUMO -0.167674079336167
WARN: system HOMO 0.437539778388623 >= system LUMO -0.0282605109697976
WARN: system HOMO 0.437070095840284 >= system LUMO -0.0372085070177085
WARN: system HOMO 0.439047499952029 >= system LUMO -0.0335878500451808
WARN: system HOMO 0.439142363904091 >= system LUMO -0.0339808473564027
WARN: system HOMO 0.439143560087996 >= system LUMO -0.0339786693013186
WARN: system HOMO 0.439143624292945 >= system LUMO -0.0339781906975345
WARN: system HOMO 0.275718151426506 >= system LUMO -0.347810183146953
WARN: system HOMO 0.448255108755831 >= system LUMO 0.000187108257607713
WARN: system HOMO 0.437265796382037 >= system LUMO -0.0355777686366815
WARN: system HOMO 0.437730027972803 >= system LUMO -0.0352559539014687
WARN: system HOMO 0.437836465438019 >= system LUMO -0.0352618010562597
WARN: system HOMO 0.437840285681184 >= system LUMO -0.0352584746575123
WARN: system HOMO 0.437840445140679 >= system LUMO -0.0352576925740627
output file: /dev/null
output file: /dev/null
FF
pyscf/pbc/tools/test/test_k2gamma.py WARNING!
  Lattice are not in right-handed coordinate system. This can cause wrong value for some integrals.
  It's recommended to resort the lattice vectors to
a = [[ 3.316469  3.316469 -3.316469]
 [-3.316469  3.316469  3.316469]
 [ 3.316469 -3.316469  3.316469]]

output file: /dev/null
.WARNING!
  Lattice are not in right-handed coordinate system. This can cause wrong value for some integrals.
  It's recommended to resort the lattice vectors to
a = [[ 3.316469  3.316469 -3.316469]
 [-3.316469  3.316469  3.316469]
 [ 3.316469 -3.316469  3.316469]]

output file: /dev/null
F
WARN: k-points have lower symmetry than lattice.

F.
pyscf/pbc/tools/test/test_pbc.py .output file: /dev/null
..output file: /dev/null
............
pyscf/pbc/x2c/test/test_x2c.py converged SCF energy = -4.7579614486112
....
WARN: Even tempered Gaussians are generated as DF auxbasis for  He

.
pyscf/qmmm/pbc/test/test_qmmm.py F
pyscf/qmmm/test/test_grad_mm.py output file: /dev/null
...
pyscf/qmmm/test/test_itrf.py output file: /dev/null
..converged SCF energy = -76.1041683968315
--------------- QMMMRHF gradients ---------------
         x                y                z
0 O     0.0123367338     0.0044519147    -0.0967363076
1 H    -0.0065903497    -0.0981918975     0.0578784211
2 H    -0.1930064008     0.2046235340    -0.0479455541
----------------------------------------------
converged SCF energy = -76.1043507936664
converged SCF energy = -76.1039851836305
E(CCSD) = -76.32749086071729  E_corr = -0.2233224638857711
F...
pyscf/scf/test/test_addons.py WARN: system HOMO 0.123994959437268 >= system LUMO -0.474582388935664
WARN: alpha-A1 HOMO 0.123994959437267 > system LUMO -0.474582388935664
WARN: alpha-B1 HOMO -0.474582388935664 > system LUMO -0.474582388935664
WARN: beta-A1 LUMO 0.123994959437267 < system HOMO 0.123994959437267
output file: /dev/null
.Overwritten attributes  get_fock  of <class 'pyscf.scf.hf.RHF'>
Overwritten attributes  get_fock  of <class 'pyscf.dft.uks.UKS'>
WARN: beta  nocc = 5  HOMO 0.553920869506769 >= LUMO 0.55445254924954
.Overwritten attributes  get_occ  of <class 'pyscf.scf.hf.RHF'>
WARN: set charge = 6
WARN: set charge = 6
output file: /dev/null
.Overwritten attributes  get_occ  of <class 'pyscf.scf.uhf.UHF'>
WARN: system HOMO -0.0370208892610367 >= system LUMO -0.672294795662078
output file: /dev/null
..WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
WARN: fraction occ =      1  for orbitals [5 6]
Overwritten attributes  get_occ get_grad  of <class 'pyscf.scf.rohf.ROHF'>
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: fraction occ =    0.5 for alpha orbitals [7 8]       1 for beta orbitals [5 6]
WARN: Invalid number of electrons 13 for RHF method.
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
WARN: fraction occ =      1 for alpha orbitals [5 6]     0.5 for beta orbitals [5 6]
output file: /dev/null
..Overwritten attributes  get_occ  of <class 'pyscf.dft.uks.UKS'>
Overwritten attributes  get_occ  of <class 'pyscf.scf.rohf.ROHF'>
.FFF....WARN: Invalid number of electrons 13 for RHF method.
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: fraction occ =    1.5  for orbitals [5 6]
WARN: Invalid number of electrons 13 for RHF method.
output file: /dev/null
F
WARN: Invalid number of electrons 15 for RHF method.

converged SCF energy = -106.931080040137
.Overwritten attributes  get_hcore get_ovlp  of <class 'pyscf.scf.addons.SmearingUHF'>
converged SCF energy = -2.93405853397115  <S^2> = -7.1054274e-15  2S+1 = 1
..
pyscf/scf/test/test_dhf.py output file: /dev/null
output file: /dev/null
.......WARN: Variational collapse. PES mo_energy -37578.3 < -2c^2
...........
pyscf/scf/test/test_diis.py .converged SCF energy = -74.7874921601008
.output file: /dev/null
..output file: /dev/null
.output file: /dev/null
.
pyscf/scf/test/test_ghf.py output file: /dev/null
output file: /dev/null
.....WARN: Molecule does not have irrep A1g
..WARN: A1 HOMO 0.185436673760549 > system LUMO -0.493132508003268
WARN: A1 LUMO 0.185436687149438 < system HOMO 0.185436673760549
WARN: B1 HOMO -0.493132512417356 > system LUMO -0.493132508003268
WARN: B1 LUMO -0.493132508003268 < system HOMO 0.185436673760549
WARN: A1 LUMO -0.566643139817743 < system HOMO 3.33789883391776
WARN: B1 HOMO -0.493132512417356 > system LUMO -0.69875414184994
WARN: B1 LUMO -0.493132508003268 < system HOMO 3.33789883391776
WARN: A1 HOMO 2.48888851265683 > system LUMO 0.185436659909893
WARN: B1 HOMO 3.28557598511698 > system LUMO 0.185436659909893
WARN: B2 HOMO 1.25344055578536 > system LUMO 0.185436659909893
.WARN: HOMO -0.827743760903045 == LUMO -0.932887064639662
WARN: HOMO -1.93174845013752 == LUMO -1.93174845013752
WARN: HOMO -1.93174845013752 == LUMO -1.93174845013752
output file: /dev/null
..Warning: <pyscf.gto.mole.Mole object at 0xffff71a1f4d0> must be initialized before calling SCF.
Initialize <pyscf.gto.mole.Mole object at 0xffff71a1f4d0> in <pyscf.scf.ghf.GHF object at 0xffff68211310>
....WARN: Fail in reading /tmp/tmpv7kvoj3t. Use MINAO initial guess
........
pyscf/scf/test/test_h2o.py output file: /dev/null
.WARN: dual-basis SOSCF is an experimental feature. It is still in testing.
........................
pyscf/scf/test/test_h2o_vdz.py ..............
pyscf/scf/test/test_he.py ....
pyscf/scf/test/test_jk.py output file: /dev/null
.....
pyscf/scf/test/test_response_function.py WARN: system HOMO -0.474582388935663 >= system LUMO -0.474582388935663
output file: /dev/null
.
pyscf/scf/test/test_rhf.py output file: /dev/null
output file: /dev/null
output file: /dev/null
output file: /dev/null
converged SCF energy = -0.466581849557275
.converged SCF energy = -23.8678185857788
..WARN: SCF object must be initialized before calling post-SCF methods.
Initialize <pyscf.scf.hf.RHF object at 0xffff3e21c750> for <module 'pyscf.mp' from '/builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/mp/__init__.py'>
.converged SCF energy = -1.11639404819215
WARN: len(magmom) != natm. Set magmom to zero
converged SCF energy = -1.1163913004438
.output file: /dev/null
..Overwritten attributes  check_convergence  of <class 'pyscf.scf.hf_symm.SymAdaptedRHF'>
.......WARN: HOMO -0.880315412771353 == LUMO -0.880315412771353
WARN: HOMO -1.93174845013752 == LUMO -1.93174845013752
WARN: HOMO -1.93174845013752 == LUMO -1.93174845013752
output file: /dev/null
.Warning: <pyscf.gto.mole.Mole object at 0xffff71865d10> must be initialized before calling SCF.
Initialize <pyscf.gto.mole.Mole object at 0xffff71865d10> in <pyscf.scf.hf.SCF object at 0xffff29eeeea0>
........WARN: A1 LUMO 0.100626554688218 < system HOMO 0.198508644776464
WARN: B2 HOMO 0.198508644776464 > system LUMO -0.476818251418642
WARN: B2 HOMO -0.11312133505852 > system LUMO -0.472959238444593
WARN: B2 HOMO -0.0790511410480298 > system LUMO -0.274498071320729
WARN: B2 HOMO -0.0779978985584412 > system LUMO -0.268571234655178
WARN: B2 HOMO -0.0782185850612112 > system LUMO -0.268388137950091
WARN: B2 HOMO -0.0782286609731169 > system LUMO -0.26838918752118
WARN: B2 HOMO -0.0782243431147116 > system LUMO -0.268371663507514
WARN: B2 HOMO -0.0782234452778216 > system LUMO -0.26837280517248
WARN: B2 HOMO -0.0782236408825977 > system LUMO -0.268373387005215
.WARN: System has nonzero charge 1; the dipole moment is origin-dependent.
Location of origin: [0. 0. 0.]
.WARN: System has nonzero charge 1; the dipole moment is origin-dependent.
Location of origin: [0. 0. 0.]
.Warning: Basis not found for atom 0 O
output file: /dev/null
..WARN: Fail in reading /tmp/tmpt6rdl_x1. Use MINAO initial guess
..output file: /dev/null
output file: /dev/null
.ECP lanl2dz not found for  O
.output file: /dev/null
....F.WARN: A1g HOMO 0.790973840498403 > system LUMO -0.656109050488459
WARN: A1u LUMO -0.656109050488459 < system HOMO 0.790973840498403
WARN: E1uy HOMO -0.558413963720422 > system LUMO -0.656109050488459
WARN: E1ux HOMO -0.558413963720422 > system LUMO -0.656109050488459
WARN: A1g HOMO 0.375403321704211 > system LUMO -0.525104080372024
WARN: A1u LUMO -0.525104080372024 < system HOMO 0.375403321704211
WARN: A1g HOMO 0.401950751681825 > system LUMO -0.476138571983475
WARN: A1u LUMO -0.476138571983475 < system HOMO 0.401950751681825
WARN: A1g HOMO 0.401393990445035 > system LUMO -0.476334950130309
WARN: A1u LUMO -0.476334950130309 < system HOMO 0.401393990445035
WARN: A1g HOMO 0.401411382439573 > system LUMO -0.476246745051275
WARN: A1u LUMO -0.476246745051275 < system HOMO 0.401411382439573
WARN: A1g HOMO 0.401379501275205 > system LUMO -0.476284149317523
WARN: A1u LUMO -0.476284149317523 < system HOMO 0.401379501275205
WARN: A1g HOMO 0.401386210059678 > system LUMO -0.476280686080067
WARN: A1u LUMO -0.476280686080067 < system HOMO 0.401386210059678
WARN: A1g HOMO 0.401385909196368 > system LUMO -0.476280720764205
WARN: A1u LUMO -0.476280720764205 < system HOMO 0.401385909196368
...Overwritten attributes  get_hcore get_ovlp  of <class 'pyscf.scf.hf.RHF'>
converged SCF energy = 0.2
.....output file: /dev/null
....output file: /dev/null
......SCF not converged.
SCF energy = -75.7236549363316
converged SCF energy = -75.5614333666719
....
pyscf/scf/test/test_stability.py output file: /dev/null
.converged SCF energy = -149.524483960475
converged SCF energy = -108.888295356387
...converged SCF energy = -149.609744335719  <S^2> = 2.0354095  2S+1 = 3.0235142
converged SCF energy = -149.609744335719  <S^2> = 2.0354095  2S+1 = 3.0235142
...
pyscf/scf/test/test_uhf.py WARN: system HOMO 0.100626554688217 >= system LUMO -0.476818251418644
output file: /dev/null
output file: /dev/null
output file: /dev/null
converged SCF energy = -0.466581849557275  <S^2> = 0.75  2S+1 = 2
converged SCF energy = -0.466581849557275  <S^2> = 0.75  2S+1 = 2
....Overwritten attributes  get_hcore  of <class 'pyscf.scf.uhf_symm.SymAdaptedUHF'>
WARN: alpha nocc = 7  HOMO -9.0621373864428 >= LUMO -9.0621373864428
WARN: beta  nocc = 7  HOMO -9.0621373864428 >= LUMO -9.0621373864428
WARN: system HOMO -9.0621373864428 >= system LUMO -9.0621373864428
........output file: /dev/null
.Warning: <pyscf.gto.mole.Mole object at 0xffff717574d0> must be initialized before calling SCF.
Initialize <pyscf.gto.mole.Mole object at 0xffff717574d0> in <pyscf.scf.uhf.UHF object at 0xffff52bc8250>
............WARN: alpha-A1g HOMO -0.404459356383814 > system LUMO -0.404459356383814
WARN: beta-A1g LUMO -0.404459356383814 < system HOMO -0.404459356383814
.WARN: beta-A1u LUMO -0.656109050488459 < system HOMO -0.404459356383814
.Overwritten attributes  get_hcore get_ovlp  of <class 'pyscf.scf.uhf.UHF'>
converged SCF energy = 1  <S^2> = 2  2S+1 = 3
....converged SCF energy = -75.7263969090366  <S^2> = 2.0038015  2S+1 = 3.0025333
converged SCF energy = -75.2245037720557  <S^2> = 3.0019372  2S+1 = 3.6066257
..output file: /dev/null
...WARN: alpha-A1 LUMO 0.100626554688217 < system HOMO 0.198508644776465
WARN: alpha-B2 HOMO 0.198508644776465 > system LUMO -0.476818251418645
WARN: beta-A1 LUMO 0.100626554688217 < system HOMO 0.198508644776465
WARN: beta-B2 LUMO 0.198508644776465 < system HOMO 0.198508644776465
WARN: alpha-B2 HOMO -0.444030706267463 > system LUMO -0.838745087395788
WARN: alpha-B2 HOMO -0.417313188723089 > system LUMO -0.604237958798907
WARN: alpha-B2 HOMO -0.420243713719429 > system LUMO -0.590716306950002
WARN: alpha-B2 HOMO -0.422142131595176 > system LUMO -0.586435350303594
WARN: alpha-B2 HOMO -0.422813147128579 > system LUMO -0.585344207583934
WARN: alpha-B2 HOMO -0.422833541001453 > system LUMO -0.5852413839014
WARN: alpha-B2 HOMO -0.422821043413013 > system LUMO -0.585276649173524
WARN: alpha-B2 HOMO -0.422821534893459 > system LUMO -0.585274419156934
WARN: alpha-B2 HOMO -0.422821159425841 > system LUMO -0.585273839864764
..
pyscf/scf/test/test_vhf.py output file: /dev/null
.........
pyscf/sgx/test/test_sgx.py .converged SCF energy = -76.026797861897
.converged SCF energy = -76.0268642221971
converged SCF energy = -76.0267374703505
.
pyscf/sgx/test/test_sgx_jk.py ...
pyscf/solvent/test/test_cosmors.py ....
pyscf/solvent/test/test_ddcosmo.py output file: /dev/null
..WARN: len(magmom) != natm. Set magmom to zero
output file: /dev/null
output file: /dev/null
..WARN: HOMO -0.466581849557275 == LUMO -0.466581849557275
WARN: HOMO -0.138370373941112 == LUMO -0.138370373941112
WARN: HOMO -0.138370373941112 == LUMO -0.138370373941112
output file: /dev/null
output file: /dev/null
..converged SCF energy = -1.06933527174378

WARN: It is recommended to call density_fit() before applying a solvent model. Calling density_fit() after the solvent model may result in incorrect nuclear gradients, TDDFT and other methods.

converged SCF energy = -1.06933527174378
.......F
pyscf/solvent/test/test_ddcosmo_grad.py F.converged SCF energy = -1.18030499115103

WARN: 
The code for CASCI gradients was based on variational CASCI wavefunction.
However, the ddCOSMO-CASCI energy was not computed variationally.
Approximate gradients are evaluated here. A small error may be expected in the
gradients which corresponds to the contribution of
MCSCF_DM * V_solvent[d/dX MCSCF_DM] + V_solvent[MCSCF_DM] * d/dX MCSCF_DM


converged SCF energy = -1.18030499115104
CASCI E = -1.16912342555180  E(CI) = -1.28466295743981  S^2 = 0.0000000
CASCI E = -1.16913854112823  E(CI) = -1.28464873960153  S^2 = 0.0000000
CASCI E = -1.16913902803667  E(CI) = -1.28464885205323  S^2 = 0.0000000
CASCI E = -1.16913903909721  E(CI) = -1.28464885468296  S^2 = 0.0000000
Total energy with solvent effects
CASCI E = -1.18433669486790  E(CI) = -1.28464885468296  S^2 = 0.0000000
Fconverged SCF energy = -1.18030499115103

WARN: 
The code for CASSCF gradients was based on variational CASSCF wavefunction.
However, the ddCOSMO-CASSCF energy was not computed variationally.
Approximate gradients are evaluated here. A small error may be expected in the
gradients which corresponds to the contribution of
MCSCF_DM * V_solvent[d/dX MCSCF_DM] + V_solvent[MCSCF_DM] * d/dX MCSCF_DM


converged SCF energy = -1.18030499115104

WARN: CASSCF+ddCOSMO may not be able to converge to conv_tol=1e-09

CASSCF energy = -1.19627533436529
CASCI E = -1.19627533436529  E(CI) = -1.99926267289313  S^2 = 0.0000000
Fconverged SCF energy = -1.18030499115103

WARN: 
Approximate gradients are evaluated here. A small error may be expected in the
gradients which corresponds to the contribution of
DM * V_solvent[d/dX DM] + V_solvent[DM] * d/dX DM


converged SCF energy = -1.18030499115104
converged SCF energy = -1.18030499115364
E(CCSD_Scanner) = -1.20612069429831  E_corr = -0.02581570314467446
F.....converged SCF energy = -1.18030499115103
--------------- ddCOSMORHF (+ddCOSMO) gradients ---------------
         x                y                z
0 H     0.3175859136     0.3932221901     0.5722004535
1 H     0.8329455238    -1.0372977654    -0.7749267821
2 H    -0.5535637804     0.3139138607     0.6023266411
3 H    -0.5969676570     0.3301617146    -0.3996003124
----------------------------------------------
converged SCF energy = -1.18036221023438
converged SCF energy = -1.18024777013542
converged SCF energy = -0.831524217916429
--------------- ddCOSMORHF_Scanner (+ddCOSMO) gradients ---------------
         x                y                z
0 H     1.2466891946    -1.2466891946    -0.0621243572
1 H     0.3573150882    -0.3573150882    -0.4725413878
2 H    -1.2429188895     1.2429188895     0.3229641582
3 H    -0.3610853933     0.3610853933     0.2117015868
----------------------------------------------
converged SCF energy = -0.831524217916424
--------------- ddCOSMORHF (+ddCOSMO) gradients ---------------
         x                y                z
0 H     1.2466891509    -1.2466891509    -0.0621243097
1 H     0.3573150950    -0.3573150950    -0.4725414241
2 H    -1.2429188656     1.2429188656     0.3229641858
3 H    -0.3610853803     0.3610853803     0.2117015481
----------------------------------------------
.Fconverged SCF energy = -0.877594776272974
Fconverged SCF energy = -1.18030499115103
--------------- ddCOSMORHF (+ddCOSMO) gradients ---------------
         x                y                z
0 H     0.3175859136     0.3932221901     0.5722004535
1 H     0.8329455238    -1.0372977654    -0.7749267821
2 H    -0.5535637804     0.3139138607     0.6023266411
3 H    -0.5969676570     0.3301617146    -0.3996003124
----------------------------------------------
converged SCF energy = -1.18087709505125
converged SCF energy = -1.17973269402405
.
pyscf/solvent/test/test_ddcosmo_tdscf_grad.py FFFFFFFFFF
pyscf/solvent/test/test_ddpcm.py <class 'pyscf.solvent.ddpcm.ddPCM'> does not have attributes  method
WARN: ddPCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
output file: /dev/null
output file: /dev/null
..
pyscf/solvent/test/test_pcm.py Energy error in RHF with COSMO: 4.263256414560601e-14
.Energy error in RHF with C-PCM: 1.4210854715202004e-14
.Energy error in RHF with IEF-PCM: 7.105427357601002e-14
.Energy error in RHF with SS(V)PE: 7.105427357601002e-14
...FEnergy error in DFRKS with IEF-PCM: 3.836930773104541e-13
.Energy error in DFUKS with IEF-PCM: 3.410605131648481e-13
..Energy error in RKS with IEF-PCM: 7.105427357601002e-14
.Warning: <pyscf.gto.mole.Mole object at 0xffff718c8a50> must be initialized before calling SCF.
Initialize <pyscf.gto.mole.Mole object at 0xffff718c8a50> in <pyscf.scf.hf.RHF object at 0xffff507fd9b0>
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
output file: /dev/null
FEnergy error in UHF with IEF-PCM: 9.947598300641403e-14
.Energy error in UKS with IEF-PCM: 8.526512829121202e-14
.
pyscf/solvent/test/test_pcm_grad.py output file: /dev/null
FFFWARN: Mole.unit (angstrom) is changed to B
.Gradient error in RHF with COSMO: 6.3155267259393225e-09
.Gradient error in RHF with CPCM: 6.064433762532085e-09
.Gradient error in RHF with IEFPCM: 5.430152679360913e-09
.Gradient error in RHF with SS(V)PE: 4.082804060542772e-09
.Gradient error in UHF with IEFPCM: 5.430150116529732e-09
.
pyscf/solvent/test/test_pcm_hessian.py WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
output file: /dev/null
testing C-PCM dV_solv/dx
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM dV_solv/dx
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing SS(V)PE dV_solv/dx
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing C-PCM Hessian with DF-RKS
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM hessian with DF-RKS
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM d2E_nuc/dx2
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM d2E_elec/dx2
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing C-PCM d2E_KR/dx2
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM d2E_KR/dx2
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing SS(V)PE d2E_KR/dx2
.WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
testing IEF-PCM hessian with DF-UKS
F
pyscf/solvent/test/test_pcm_tdscf.py WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
<class 'pyscf.solvent._attach_solvent.PCMRKS'> does not have attributes  cphf_grids
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
<class 'pyscf.solvent._attach_solvent.PCMUKS'> does not have attributes  cphf_grids
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
WARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
output file: /dev/null
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
FWARN: PCM is an experimental feature. It is still in testing.
Features and APIs may be changed in the future.
F
pyscf/solvent/test/test_pol_embed.py output file: /dev/null
output file: /dev/null
sssssss
pyscf/solvent/test/test_smd.py output file: /dev/null
sssssssssssssssssss
pyscf/solvent/test/test_smd_grad.py output file: /dev/null
sssssssssssss
pyscf/solvent/test/test_smd_hessian.py output file: /dev/null
ssssssssssssss
pyscf/soscf/test/test_newton_ah.py output file: /dev/null
output file: /dev/null
output file: /dev/null
output file: /dev/null
output file: /dev/null
output file: /dev/null
converged SCF energy = -2.80778395753997
...........WARN: system HOMO -0.474582388935663 >= system LUMO -0.474582388935663
.WARN: system HOMO -0.474582388935663 >= system LUMO -0.474582388935663
.WARN: alpha-B1 HOMO -0.474582388935663 > system LUMO -0.474582388935663
.WARN: system HOMO -0.426968666148784 >= system LUMO -0.426968666148784
.WARN: alpha-B1 HOMO -0.188523345843501 > system LUMO -0.188523345843501
WARN: alpha-B2 HOMO -0.188523345843501 > system LUMO -0.188523345843501
WARN: alpha-B3 HOMO -0.188523345843501 > system LUMO -0.188523345843501
WARN: beta-B1 HOMO -0.188523345843501 > system LUMO -0.188523345843501
WARN: beta-B2 HOMO -0.188523345843501 > system LUMO -0.188523345843501
WARN: alpha-B1 HOMO -0.180429482784365 > system LUMO -0.180429482784364
WARN: alpha-B2 HOMO -0.180429482784364 > system LUMO -0.180429482784364
WARN: alpha-B3 HOMO -0.180429482784364 > system LUMO -0.180429482784364
WARN: beta-B1 HOMO -0.180429482784365 > system LUMO -0.180429482784364
WARN: beta-B2 HOMO -0.180429482784365 > system LUMO -0.180429482784364
WARN: beta-B1 HOMO -0.4306936285308 > system LUMO -0.4306936285308
WARN: beta-B3 HOMO -0.430960061334077 > system LUMO -0.4306936285308
.WARN: system HOMO -0.402204175673421 >= system LUMO -0.402204175673421
.WARN: system HOMO -0.460823893561094 >= system LUMO -0.460823893561094
..converged SCF energy = -914.53936147065

WARN: Orbital degeneracy broken

.converged SCF energy = -37.5906826042057
converged SCF energy = -54.3973578450836
...
pyscf/symm/test/test_Dmatrix.py ...
pyscf/symm/test/test_addons.py ....
pyscf/symm/test/test_basis.py ............
pyscf/symm/test/test_geom.py ..........................................................
pyscf/symm/test/test_sph.py ..
pyscf/tdscf/test/test_tddks.py WARN: Singularity detected in overlap matrix (condition number = 2.91e+06). SCF may be inaccurate and hard to converge.
WARN: Singularity detected in overlap matrix (condition number = 2.91e+06). SCF may be inaccurate and hard to converge.
WARN: HOMO -0.0535841219619609 == LUMO -0.0535841219395128
WARN: HOMO -0.0289425627481585 == LUMO -0.0289425627358248
output file: /dev/null
FFFFWARN: Ground state SCF is not converged
FWARN: Ground state SCF is not converged
F
pyscf/tdscf/test/test_tdgks.py WARN: HOMO -0.0572991040792039 == LUMO -0.0572991040792035
output file: /dev/null
converged SCF energy = -76.3850439473609  <S^2> = -1.3322676e-15  2S+1 = 1
converged SCF energy = -75.9839484981057  <S^2> = 4.2144066e-13  2S+1 = 1
FFFF.FFFFconverged SCF energy = -75.9839484981053  <S^2> = 1.577849e-12  2S+1 = 1
F
pyscf/tdscf/test/test_tdrhf.py output file: /dev/null
.converged SCF energy = -108.835774209929
FWARN: Not enough memory to store trial space in _lr_eig.eigh
FFFF
pyscf/tdscf/test/test_tdrks.py output file: /dev/null
EEEEEEEEEEEEEEEEEEEEEEEEEEEEE
pyscf/tdscf/test/test_tdrks_vv10.py Overwritten attributes  exclude_nlc  of <class 'pyscf.tdscf.rks.TDA'>
output file: /dev/null
output file: /dev/null
FFOverwritten attributes  exclude_nlc  of <class 'pyscf.tdscf.uks.TDA'>
F
pyscf/tdscf/test/test_tduhf.py WARN: beta  nocc = 4  HOMO -0.663592825229772 >= LUMO -0.663592825229764
WARN: system HOMO 0.138701849393292 >= system LUMO -0.663592825229764
output file: /dev/null
.FFFFF
pyscf/tdscf/test/test_tduks.py WARN: system HOMO 0.123994959437267 >= system LUMO -0.474582388935664
output file: /dev/null
EEEEEEEEEEEEEEEEEEEE
pyscf/tools/test/test_cubegen.py ...output file: /dev/null
.
pyscf/tools/test/test_fcidump.py ..Parsing /tmp/tmpv_9v1h_r
Parsing /tmp/tmpqye97mp6
.Overwritten attributes  get_hcore get_ovlp  of <class 'pyscf.scf.hf_symm.SymAdaptedRHF'>
Parsing /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscftmpdir/tmpdw89w7rs
converged SCF energy = -107.495893307834
.converged SCF energy = -1.06610864931794

WARN: FCIDUMP does not support point group symmetry Dooh. Converting to its subgroup D2h.

Parsing /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscftmpdir/tmpvxgp8qfo
.
pyscf/tools/test/test_finite_diff.py ..

******** <class 'pyscf.scf.hf.RHF'> ********
method = RHF
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
max_memory 4000 MB (current use 1655 MB)
Set gradient conv threshold to 3.16228e-05
Initial guess from minao.
init E= -0.691603264306376
  HOMO = -0.402206600618452  LUMO = 0.361046123922442
cycle= 1 E= -1.06610864931794  delta_E= -0.375  |g|= 2.22e-16  |ddm|=  0.9
  HOMO = -0.484441680354209  LUMO = 0.457501939047873
cycle= 2 E= -1.06610864931794  delta_E=    0  |g|=    0  |ddm|= 2.72e-16
  HOMO = -0.484441680354209  LUMO = 0.457501939047873
Extra cycle  E= -1.06610864931794  delta_E=    0  |g|=    0  |ddm|=    0
converged SCF energy = -1.06610864931794


******** <class 'pyscf.grad.rhf.Gradients'> for <class 'pyscf.scf.hf.RHF'> ********
unit = Eh/Bohr
max_memory 4000 MB (current use 1655 MB)
--------------- RHF gradients ---------------
         x                y                z
0 H     0.0000000000     0.0000000000    -0.1485715746
1 H     0.0000000000     0.0000000000     0.1485715746
----------------------------------------------
Computing finite-difference Gradients for {method}

WARN: conv_tol 0.001 with displacement 0.005 might be insufficinet

Apply {method}.scanner
Create scanner for <class 'pyscf.tools.test.test_finite_diff.KnownValues.test_convergence_failed.<locals>.AlwaysFailed'>

WARN: Mole.unit (angstrom) is changed to Bohr

New geometry
   1 H      0.002645886055   0.000000000000   0.000000000000 AA    0.005000000000   0.000000000000   0.000000000000 Bohr
   2 H      0.000000000000   0.000000000000   1.000000000000 AA    0.000000000000   0.000000000000   1.889726124565 Bohr


******** <class 'pyscf.scf.hf.AlwaysFailed_Scanner'> ********
method = AlwaysFailed_Scanner
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
diis_damp = 0
SCF conv_tol = 0.001
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
max_memory 4000 MB (current use 1655 MB)
Set gradient conv threshold to 0.0316228
init E= -1.06610633131926
  HOMO = -0.484441436457787  LUMO = 0.457498204190674
cycle= 1 E= -1.06610766655876  delta_E= -1.34e-06  |g|= 2.22e-16  |ddm|= 1.84e-06
  HOMO = -0.484440573198357  LUMO = 0.457499646565075
Extra cycle  E= -1.06610766655876  delta_E= -8.88e-16  |g|=    0  |ddm|= 4.71e-16
converged SCF energy = -1.06610766655876
New geometry
   1 H      0.000000000000   0.000000000000   0.000000000000 AA    0.000000000000   0.000000000000   0.000000000000 Bohr
   2 H      0.000000000000   0.000000000000   1.000000000000 AA    0.000000000000   0.000000000000   1.889726124565 Bohr
.....
pyscf/tools/test/test_mo_mapping.py .
WARN: Required orbitals are not found

..
pyscf/tools/test/test_molden.py .....
pyscf/tools/test/test_qcschema.py ECP def2-svp not found for  H
ECP def2-svp not found for  He
Dipole moment(X, Y, Z, Debye):  0.00000, -0.00000, -1.08948
.
pyscf/x2c/test/test_tdscf.py WARN: HOMO -0.0573070260614163 == LUMO -0.0573070260522868
WARN: HOMO -0.0330089758154641 == LUMO -0.0330089758062101
output file: /dev/null
FFFWARN: HOMO -0.117750477500902 == LUMO -0.117750477492184
FFF
pyscf/x2c/test/test_x2c.py output file: /dev/null
.
WARN: HOMO -0.0372356359662374 == LUMO -0.0369693195803584

converged SCF energy = -37.6494036946543
converged SCF energy = -37.6494036946435  <S^2> = 1.3333333  2S+1 = 2.5166115
F
WARN: HOMO -0.129969371950545 == LUMO -0.129643913423562

converged SCF energy = -37.8217455761948
converged SCF energy = -37.821745576184  <S^2> = 1.3333333  2S+1 = 2.5166115
F..F..F..
pyscf/x2c/test/test_x2c_grad.py FFF
pyscf/x2c/test/test_x2c_hess.py .F...

==================================== ERRORS ====================================
______________ ERROR at setup of KnownValues.test_dfragf2_h2o_ea _______________

self = <class 'pyscf.agf2.test.test_dfragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfragf2_h2o.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513375, -0.        ,  0.00916651,  0.        , -0.00076132,  0.00924567, -0.        ,  0.  ...312, -0.18219072, -0.18045252, -0.17905901, -0.17103061,
        -0.16357411, -0.16188682, -0.16024456, -0.07330668]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________ ERROR at setup of KnownValues.test_dfragf2_h2o_ground_state __________

self = <class 'pyscf.agf2.test.test_dfragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfragf2_h2o.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513375, -0.        ,  0.00916651,  0.        , -0.00076132,  0.00924567, -0.        ,  0.  ...312, -0.18219072, -0.18045252, -0.17905901, -0.17103061,
        -0.16357411, -0.16188682, -0.16024456, -0.07330668]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_dfragf2_h2o_ip _______________

self = <class 'pyscf.agf2.test.test_dfragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfragf2_h2o.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513375, -0.        ,  0.00916651,  0.        , -0.00076132,  0.00924567, -0.        ,  0.  ...312, -0.18219072, -0.18045252, -0.17905901, -0.17103061,
        -0.16357411, -0.16188682, -0.16024456, -0.07330668]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_dfuagf2_beh_ea _______________

self = <class 'pyscf.agf2.test.test_dfuagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfuagf2_beh.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.00547361, -0.        ,  0.        , -0.00189166,  0.        , -0.        ,  0.        ,  0.        ,  0.02...-0.4291627 , -0.4291627 , -0.35291695, -0.31932475, -0.28769478, -0.28769478, -0.27700794, -0.25094674, -0.15468159]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________ ERROR at setup of KnownValues.test_dfuagf2_beh_ground_state __________

self = <class 'pyscf.agf2.test.test_dfuagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfuagf2_beh.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.00547361, -0.        ,  0.        , -0.00189166,  0.        , -0.        ,  0.        ,  0.        ,  0.02...-0.4291627 , -0.4291627 , -0.35291695, -0.31932475, -0.28769478, -0.28769478, -0.27700794, -0.25094674, -0.15468159]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_dfuagf2_beh_ip _______________

self = <class 'pyscf.agf2.test.test_dfuagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol).density_fit(auxbasis='cc-pv5z-ri')
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_dfuagf2_beh.py:34: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.00547361, -0.        ,  0.        , -0.00189166,  0.        , -0.        ,  0.        ,  0.        ,  0.02...-0.4291627 , -0.4291627 , -0.35291695, -0.31932475, -0.28769478, -0.28769478, -0.27700794, -0.25094674, -0.15468159]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_ragf2_frozen ________________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_ragf2_frozen_fully_outcore _________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_ragf2_frozen_outcore ____________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_ragf2_h2o_ea ________________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_ragf2_h2o_ground_state ___________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_ragf2_h2o_ip ________________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_ragf2_outcore _______________

self = <class 'pyscf.agf2.test.test_ragf2_h2o.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='O 0 0 0; H 0 0 1; H 0 1 0', basis='cc-pvdz', verbose=0)
        self.mf = scf.RHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.RAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_ragf2_h2o.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:620: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[ 0.        , -0.01513294,  0.        ,  0.00916688,  0.        , -0.00076178, -0.00924629, -0.        , -0.  ...302, -0.18219056, -0.18045254, -0.17905956, -0.17103027,
        -0.16357417, -0.16188727, -0.16024594, -0.07330538]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_uagf2_beh_ea ________________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_uagf2_beh_ground_state ___________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_uagf2_beh_ip ________________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_uagf2_frozen_fully_outcore _________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_uagf2_frozen_outcore ____________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_uagf2_outcore _______________

self = <class 'pyscf.agf2.test.test_uagf2_beh.KnownValues'>

    @classmethod
    def setUpClass(self):
        self.mol = gto.M(atom='Be 0 0 0; H 0 0 1', basis='cc-pvdz', spin=1, verbose=0)
        self.mf = scf.UHF(self.mol)
        self.mf.chkfile = tempfile.NamedTemporaryFile().name
        self.mf.conv_tol = 1e-12
        self.mf.run()
        self.gf2 = agf2.UAGF2(self.mf)
        self.gf2.conv_tol = 1e-7
>       self.gf2.run()

pyscf/agf2/test/test_uagf2_beh.py:36: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/agf2/ragf2.py:832: in kernel
    kernel(self, eri=eri, gf=gf, se=se, verbose=self.verbose, dump_chk=dump_chk)
pyscf/agf2/ragf2.py:71: in kernel
    e_init = agf2.energy_mp2(agf2.mo_energy, se)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:467: in energy_mp2
    self.e_init = energy_mp2(self, mo_energy, se)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/uagf2.py:334: in energy_mp2
    emp2_a = ragf2.energy_mp2(agf2, gf[0], se[0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/agf2/ragf2.py:433: in energy_mp2
    emp2 = lib.einsum('xk,xk,xk->', vxk, vxk.conj(), 1./dxk)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xk,xk,xk->'
tensors = [array([[-0.00547518, -0.        ,  0.        , -0.00188868, -0.        ,  0.        ,  0.        ,  0.        , -0.02...-0.4291645 , -0.4291645 , -0.35291527, -0.31932451, -0.28769511, -0.28769511, -0.27700893, -0.25094685, -0.15468174]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xk,xk->xk', ['xk', 'xk']), ((1, 0), 'xk,xk->', [''])]
contraction = ((1, 0), 'xk,xk->xk', ['xk', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ao2mo ___________________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_df_eaccsd _________________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_df_eaccsd_koopmans _____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_df_eomee_ccsd_diag _____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_df_eomee_ccsd_matvec ____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_df_eomee_init_guess ____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_df_eomsf_ccsd_matvec ____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_df_ipccsd _________________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_df_ipccsd_koopmans _____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_eomee ___________________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_eomee_ccsd_spin_keep ____________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_with_df __________________

    def setUpModule():
        global mol, rhf, mf, ucc, ucc1, nocca, nvira, noccb, nvirb
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       ucc = dfuccsd.UCCSD(mf).run(conv_tol=1e-10)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfuccsd.py:40: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1095: in ccsd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:43: in ao2mo
    return _make_df_eris(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/dfuccsd.py:137: in _make_df_eris
    Lpq = lib.einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945, -1.38533144,  0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ea_matvec _________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eaccsd ___________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_eaccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomee_diag _________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_eomee_matvec ________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_h2o_star __________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ip_matvec _________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ipccsd ___________________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_ipccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_t3p2_intermediates_complex _________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_t3p2_intermediates_real __________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_vector_to_amplitudes ____________

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____ ERROR at setup of KnownValues.test_vector_to_amplitudes_overwritten ______

    def setUpModule():
        global mol, mf, mycc, eris1, mycc1, nocc, nvir
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '6-31g'
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = cc.GCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_gccsd.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[ 0.        , -0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        , -0.  ... ,
           0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ea_matvec _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_ea_matvec1 _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_ea_matvec2 _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eaccsd ___________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eaccsd2 __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_eaccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eaccsd_koopmans2 ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eaccsd_partition ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eaccsd_partition2 _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eeccsd ___________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eeccsd2 __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eeccsd3 __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_eeccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eeccsd_koopmans2 ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eeccsd_koopmans3 ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_singlet _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_singlet2 _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_singlet3 _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_triplet _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_triplet2 _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_eomee_ccsd_matvec_triplet3 _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_eomee_ccsd_singlet _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_eomee_ccsd_triplet _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomee_diag _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomee_diag2 ________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomee_diag3 ________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomsf_ccsd _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_eomsf_ccsd_matvec _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_eomsf_ccsd_matvec2 _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_eomsf_ccsd_matvec3 _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_h2o_star __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ip_matvec _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_ip_matvec1 _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_ip_matvec2 _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_ip_matvec3 _________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ipccsd ___________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ipccsd2 __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ipccsd3 __________________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_ipccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ipccsd_koopmans2 ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ipccsd_koopmans3 ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ipccsd_partition ______________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ipccsd_partition2 _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ipccsd_partition3 _____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_sort_left_right_eigensystem ________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______ ERROR at setup of KnownValues.test_t3p2_intermediates_against_so _______

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_t3p2_intermediates_complex _________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_t3p2_intermediates_real __________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_vector_to_amplitudes ____________

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____ ERROR at setup of KnownValues.test_vector_to_amplitudes_overwritten ______

    def setUpModule():
        global mol, mf, mycc, mf1, eris1, mycc1, mycci, erisi, mycc2, mycc21, eris21, mycc3, mycc31, eris31, no, nv
        mol = gto.Mole()
        mol.atom = [
        [8 , (0. , 0.     , 0.)],
        [1 , (0. , -0.757 , 0.587)],
        [1 , (0. , 0.757  , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.verbose = 0
        mol.spin = 0
        mol.build()
        mf = scf.RHF(mol).run()
>       mycc = rccsd.RCCSD(mf).run()
               ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_eom_rccsd.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01008377, -0.        , -0.        , -0.01110746, -0.00413918,  0.        , -0.        ,  0.00689724, -0....-0.        , -0.        ,  0.        ,  0.        , -0.00000001, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eaccsd ___________________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_eaccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_eomee ___________________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_eomee1 ___________________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_eomee_ccsd_spin_keep ____________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_eomsf_ccsd _________________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ipccsd ___________________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_ipccsd_koopmans ______________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_spatial2spin_eomsf _____________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ucc_eomea_matvec ______________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_ucc_eomee_ccsd_diag ____________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_ucc_eomee_ccsd_matvec ___________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_ucc_eomee_init_guess ____________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_ucc_eomip_matvec ______________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_ucc_eomsf_ccsd_matvec ___________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_ucc_update_amps ______________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____ ERROR at setup of KnownValues.test_vector_to_amplitudes_eom_spin_keep _____

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________ ERROR at setup of KnownValues.test_vector_to_amplitudes_eomsf _________

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____ ERROR at setup of KnownValues.test_vector_to_amplitudes_overwritten ______

    def setUpModule():
        global mol, mf, mol1, mf0, mf1, gmf, ucc, ucc0, ucc1
        global orbspin, nocca, noccb, nvira, nvirb, r1, r2
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
    
        mol1 = mol.copy()
        mol1.spin = 2
        mol1.build()
        mf0 = scf.UHF(mol1).run(conv_tol=1e-12)
        mf1 = mf0.copy()
    
        nocca, noccb = mol1.nelec
        nmo = mol1.nao_nr()
        nvira, nvirb = nmo-nocca, nmo-noccb
        numpy.random.seed(12)
        mf1.mo_coeff = numpy.random.random((2,nmo,nmo)) - .5
        gmf = scf.addons.convert_to_ghf(mf1)
        orbspin = gmf.mo_coeff.orbspin
    
        ucc1 = cc.UCCSD(mf1)
    
        numpy.random.seed(11)
        no = nocca + noccb
        nv = nvira + nvirb
        r1 = numpy.random.random((no,nv)) - .9
        r2 = numpy.random.random((no,no,nv,nv)) - .9
        r2 = r2 - r2.transpose(1,0,2,3)
        r2 = r2 - r2.transpose(0,1,3,2)
        r1 = cc.addons.spin2spatial(r1, orbspin)
        r2 = cc.addons.spin2spatial(r2, orbspin)
        r1,r2 = eom_uccsd.vector_to_amplitudes_ee(
            eom_uccsd.amplitudes_to_vector_ee(r1,r2), ucc1.nmo, ucc1.nocc)
        ucc1.t1 = r1
        ucc1.t2 = r2
    
        ucc = cc.UCCSD(mf)
        ucc.max_space = 0
        ucc.conv_tol = 1e-8
>       ucc.kernel()[0]
        ^^^^^^^^^^^^

pyscf/cc/test/test_eom_uccsd.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        ],
    ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ERIS ____________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______ ERROR at setup of KnownValues.test_amplitudes_from_rccsd_or_uccsd _______

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_frozen ___________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_gccsd ___________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_mbpt2 ___________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_rdm_complex ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_rdm_real __________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_rdm_real1 _________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_rdm_vs_rccsd ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_rdm_vs_uccsd ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_spin2spatial ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_update_amps ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_vector_size ________________

    def setUpModule():
        global mol, mf, gcc1
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).run(conv_tol=1e-12)
        mf = scf.addons.convert_to_ghf(mf)
    
>       gcc1 = gccsd.GCCSD(mf).run(conv_tol=1e-9)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd.py:45: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:161: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gccsd.py:51: in update_amps
    Wovvo = imd.cc_Wovvo(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/gintermediates.py:81: in cc_Wovvo
    Wmbej -= einsum('jf,nb,mnef->mbej', t1, t1, eris.oovv)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'jf,nb,mnef->mbej'
tensors = [array([[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        ,  0.        , -0.  ... ,
           0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]]], shape=(10, 10, 16, 16))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mnef,jf->jmne', ['nb', 'jmne']), ((1, 0), 'jmne,nb->mbej', ['mbej'])]
contraction = ((2, 0), 'mnef,jf->jmne', ['nb', 'jmne'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_gccsd_t __________________

    def setUpModule():
        global mol, mol1, mf, myucc, mygcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
>       myucc = cc.UCCSD(mf).run()
                ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd_t.py:41: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0., -0.,  0.,  0.,  0.,  0., -0.],
       [ 0.,  0.,  0.,  0.,  0.,  0.,  0.],
       [-0., -0., -0., -0., -...   [ 0.        , -0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_gccsd_t_compare_uccsd_t __________

    def setUpModule():
        global mol, mol1, mf, myucc, mygcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
>       myucc = cc.UCCSD(mf).run()
                ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd_t.py:41: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0., -0.,  0.,  0.,  0.,  0., -0.],
       [ 0.,  0.,  0.,  0.,  0.,  0.,  0.],
       [-0., -0., -0., -0., -...   [ 0.        , -0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_gccsd_t_complex ______________

    def setUpModule():
        global mol, mol1, mf, myucc, mygcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
>       myucc = cc.UCCSD(mf).run()
                ^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd_t.py:41: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0., -0.,  0.,  0.,  0.,  0., -0.],
       [ 0.,  0.,  0.,  0.,  0.,  0.,  0.],
       [-0., -0., -0., -0., -...   [ 0.        , -0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_0 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_1 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_2 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_3 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_4 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ ERROR at setup of KnownValues.test_5 _____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_amp_input _________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_chkfile __________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_density_fitting ______________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_hermi_moments _______________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_lambda_assertion ______________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_misc ____________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_mom_input _________________

cls = <class 'pyscf.cc.test.test_momgfccsd.KnownValues'>

    @classmethod
    def setUpClass(cls):
        cls.mol = gto.Mole()
        cls.mol.atom = "O 0 0 0; H 0 -0.757 0.587; H 0 0.757 0.587"
        cls.mol.basis = "6-31g"
        cls.mol.verbose = 0
        cls.mol.build()
    
        cls.mf = scf.RHF(cls.mol)
        cls.mf.conv_tol_grad = 1e-8
        cls.mf.kernel()
    
        cls.mycc = cc.ccsd.CCSD(cls.mf)
        cls.mycc.conv_tol = 1e-10
        cls.mycc.kernel()
>       cls.mycc.solve_lambda()

pyscf/cc/test/test_momgfccsd.py:24: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0.,  0., -0., -0.,  0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ERIS ____________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_add_vvvv __________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_amplitudes_to_vector ____________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ao2mo ___________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ao_direct _________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ccsd_t ___________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_density_fit_interface ___________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_diagnostic _________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_dump_chk __________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_eris_contract_vvvv_t2 ___________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_incore_complete ______________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_iterative_dampling _____________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_mbpt2 ___________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_no_diis __________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_rccsd_frozen ________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_restart __________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_roccsd ___________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_update_amps ________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_vector_size ________________

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____ ERROR at setup of KnownValues.test_vector_to_amplitudes_overwritten ______

    def setUpModule():
        global mol, mf, eris, mycc
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.chkfile = tempfile.NamedTemporaryFile().name
        mf.conv_tol_grad = 1e-8
        mf.kernel()
    
        mycc = rccsd.RCCSD(mf)
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
>       mycc.kernel(eris=eris)

pyscf/cc/test/test_rccsd.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01169288, -0.        , -0.        , -0.        , -0.01612109,  0.00022651, -0.        , -0.02080587],
  ...0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0., -0., -0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ERIS ____________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_add_vvVV __________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_add_vvvv __________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_amplitudes_from_rccsd ___________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ao2mo ___________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_damping __________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_eris_contract_vvvv_t2 ___________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_h2o_rdm __________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_h4_rdm ___________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_mbpt2 ___________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ ERROR at setup of KnownValues.test_rdm ____________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_reset ___________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_uccsd_frozen ________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_uintermediats _______________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_update_amps1 ________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_update_amps2 ________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_vector_size ________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_vector_to_amplitudes ____________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____ ERROR at setup of KnownValues.test_vector_to_amplitudes_overwritten ______

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_with_df_s0 _________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_with_df_s2 _________________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_zero_beta_electrons ____________

    def setUpModule():
        global mol, rhf, mf, myucc, mol_s2, mf_s2, eris
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
    
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol)
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
    
>       myucc = cc.UCCSD(mf).run(conv_tol=1e-10)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.,  0.,  0., -0., -0., -0., -0., -0.],
       [-0., -0., -0.,  0.,  0.,  0., -0., -0.],
       [ 0., -0.,  ...19,  0.        ,  0.        , -0.        , -0.0033399 , -0.00457009,  0.        ,  0.04515319]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_uccsd_t __________________

    def setUpModule():
        global mol, mol1, mf, mcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
        mcc = cc.UCCSD(mf)
        mcc.conv_tol = 1e-14
>       mcc.kernel()

pyscf/cc/test/test_uccsd_t.py:50: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0., -0.,  0., -0.,  0.,  0.,  0.],
       [-0.,  0.,  0., -0.,  0., -0., -0.],
       [ 0., -0., -0., -0.,  ...   [ 0.        ,  0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_uccsd_t_complex ______________

    def setUpModule():
        global mol, mol1, mf, mcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
        mcc = cc.UCCSD(mf)
        mcc.conv_tol = 1e-14
>       mcc.kernel()

pyscf/cc/test/test_uccsd_t.py:50: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0., -0.,  0., -0.,  0.,  0.,  0.],
       [-0.,  0.,  0., -0.,  0., -0., -0.],
       [ 0., -0., -0., -0.,  ...   [ 0.        ,  0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_uccsd_t_rdm ________________

    def setUpModule():
        global mol, mol1, mf, mcc
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.757 , .587)],
            [1 , (0. ,  .757 , .587)]]
        mol.spin = 2
        mol.basis = '3-21g'
        mol.symmetry = 'C2v'
        mol.build()
        mol1 = mol.copy()
        mol1.symmetry = False
    
        mf = scf.UHF(mol1).run(conv_tol=1e-14)
        mcc = cc.UCCSD(mf)
        mcc.conv_tol = 1e-14
>       mcc.kernel()

pyscf/cc/test/test_uccsd_t.py:50: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0., -0.,  0., -0.,  0.,  0.,  0.],
       [-0.,  0.,  0., -0.,  0., -0., -0.],
       [ 0., -0., -0., -0.,  ...   [ 0.        ,  0.        ,  0.02176894,  0.        ,  0.01802969,  0.        ,  0.04003886]]]], shape=(6, 7, 6, 7))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_diabatize _________________

    def setUpModule():
        global mol, mf, mc
>       mol, mf, mc = get_lih (1.5)
                      ^^^^^^^^^^^^^

pyscf/mcpdft/test/test_mspdft.py:33: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_mspdft.py:28: in get_lih
    mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_final_adiabats _______________

    def setUpModule():
        global mol, mf, mc
>       mol, mf, mc = get_lih (1.5)
                      ^^^^^^^^^^^^^

pyscf/mcpdft/test/test_mspdft.py:33: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_mspdft.py:28: in get_lih
    mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_intermediate_diabats ____________

    def setUpModule():
        global mol, mf, mc
>       mol, mf, mc = get_lih (1.5)
                      ^^^^^^^^^^^^^

pyscf/mcpdft/test/test_mspdft.py:33: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_mspdft.py:28: in get_lih
    mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_reference_adiabats _____________

    def setUpModule():
        global mol, mf, mc
>       mol, mf, mc = get_lih (1.5)
                      ^^^^^^^^^^^^^

pyscf/mcpdft/test/test_mspdft.py:33: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_mspdft.py:28: in get_lih
    mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_n3_diffuse _________________

    def setUpModule():
        global cell, kmf, mycc, eris
        cell = make_test_cell.test_cell_n3_diffuse()
        kmf = scf.KRHF(cell, kpts=cell.make_kpts([1,1,2], with_gamma_point=True), exxdiv=None)
        kmf.conv_tol = 1e-10
        kmf.conv_tol_grad = 1e-6
        kmf.scf()
    
        mycc = cc.KGCCSD(kmf)
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       mycc.run()

pyscf/pbc/cc/test/test_eom_kgccsd.py:20: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
          -0.00000021-0.j        , -0.        -0.j        ,  0.01298529+0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_n3_diffuse_Ta _______________

    def setUpModule():
        global cell, kmf, mycc, eris
        cell = make_test_cell.test_cell_n3_diffuse()
        kmf = scf.KRHF(cell, kpts=cell.make_kpts([1,1,2], with_gamma_point=True), exxdiv=None)
        kmf.conv_tol = 1e-10
        kmf.conv_tol_grad = 1e-6
        kmf.scf()
    
        mycc = cc.KGCCSD(kmf)
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       mycc.run()

pyscf/pbc/cc/test/test_eom_kgccsd.py:20: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
          -0.00000021-0.j        , -0.        -0.j        ,  0.01298529+0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_n3_diffuse_frozen _____________

    def setUpModule():
        global cell, kmf, mycc, eris
        cell = make_test_cell.test_cell_n3_diffuse()
        kmf = scf.KRHF(cell, kpts=cell.make_kpts([1,1,2], with_gamma_point=True), exxdiv=None)
        kmf.conv_tol = 1e-10
        kmf.conv_tol_grad = 1e-6
        kmf.scf()
    
        mycc = cc.KGCCSD(kmf)
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       mycc.run()

pyscf/pbc/cc/test/test_eom_kgccsd.py:20: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
          -0.00000021-0.j        , -0.        -0.j        ,  0.01298529+0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_n3_diffuse_star ______________

    def setUpModule():
        global cell, kmf, mycc, eris
        cell = make_test_cell.test_cell_n3_diffuse()
        kmf = scf.KRHF(cell, kpts=cell.make_kpts([1,1,2], with_gamma_point=True), exxdiv=None)
        kmf.conv_tol = 1e-10
        kmf.conv_tol_grad = 1e-6
        kmf.scf()
    
        mycc = cc.KGCCSD(kmf)
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       mycc.run()

pyscf/pbc/cc/test/test_eom_kgccsd.py:20: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
          -0.00000021-0.j        , -0.        -0.j        ,  0.01298529+0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_krccsd_ksym ________________

    def setUpModule():
        global kmf, kcc
        L = 2.
        He = gto.Cell()
        He.verbose = 5
        He.output = '/dev/null'
        He.a = np.eye(3)*L
        He.atom =[['He' , ( L/2+0., L/2+0., L/2+0.)],]
        He.basis = {'He': [[0, (4.0, 1.0)], [0, (1.0, 1.0)]]}
        He.space_group_symmetry = True
        He.build()
    
        nk = [2,2,2]
        kpts = He.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = scf.KRHF(He, kpts, exxdiv=None).density_fit()
>       kmf.kernel()

pyscf/pbc/cc/test/test_kccsd_ksymm.py:38: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.125, 0.375, 0.375, 0.125]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821...71552616+0.j, 0.99841537-0.j]],

       [[1.        -0.j, 0.71549499+0.j],
        [0.71549499+0.j, 0.99526111-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_vs_krccsd _________________

    def setUpModule():
        global kmf, kcc
        L = 2.
        He = gto.Cell()
        He.verbose = 5
        He.output = '/dev/null'
        He.a = np.eye(3)*L
        He.atom =[['He' , ( L/2+0., L/2+0., L/2+0.)],]
        He.basis = {'He': [[0, (4.0, 1.0)], [0, (1.0, 1.0)]]}
        He.space_group_symmetry = True
        He.build()
    
        nk = [2,2,2]
        kpts = He.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = scf.KRHF(He, kpts, exxdiv=None).density_fit()
>       kmf.kernel()

pyscf/pbc/cc/test/test_kccsd_ksymm.py:38: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.125, 0.375, 0.375, 0.125]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821...71552616+0.j, 0.99841537-0.j]],

       [[1.        -0.j, 0.71549499+0.j],
        [0.71549499+0.j, 0.99526111-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_kmp2 ____________________

    def setUpModule():
        global He, nk, kpts0, kpts, kmf0, kmf, kmp2ref
        L = 2.
        He = gto.Cell()
        He.verbose = 0
        He.a = np.eye(3)*L
        He.atom =[['He' , ( L/2+0., L/2+0., L/2+0.)],]
        He.basis = {'He': [[0, (4.0, 1.0)], [0, (1.0, 1.0)]]}
        He.space_group_symmetry=True
        He.output = '/dev/null'
        He.build()
    
        nk = [2,2,2]
    
        kpts0 = He.make_kpts(nk)
        kmf0 = scf.KRHF(He, kpts0, exxdiv=None).density_fit()
        kmf0.kernel()
        kmp2ref = mp.KMP2(kmf0)
        kmp2ref.kernel()
    
        kpts = He.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = scf.KRHF(He, kpts, exxdiv=None).density_fit()
>       kmf.kernel()

pyscf/pbc/mp/test/test_ksym.py:44: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.125, 0.375, 0.375, 0.125]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821...71552616+0.j, 0.99841537-0.j]],

       [[1.        -0.j, 0.71549499+0.j],
        [0.71549499+0.j, 0.99526111-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_rdm1 ____________________

    def setUpModule():
        global He, nk, kpts0, kpts, kmf0, kmf, kmp2ref
        L = 2.
        He = gto.Cell()
        He.verbose = 0
        He.a = np.eye(3)*L
        He.atom =[['He' , ( L/2+0., L/2+0., L/2+0.)],]
        He.basis = {'He': [[0, (4.0, 1.0)], [0, (1.0, 1.0)]]}
        He.space_group_symmetry=True
        He.output = '/dev/null'
        He.build()
    
        nk = [2,2,2]
    
        kpts0 = He.make_kpts(nk)
        kmf0 = scf.KRHF(He, kpts0, exxdiv=None).density_fit()
        kmf0.kernel()
        kmp2ref = mp.KMP2(kmf0)
        kmp2ref.kernel()
    
        kpts = He.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = scf.KRHF(He, kpts, exxdiv=None).density_fit()
>       kmf.kernel()

pyscf/pbc/mp/test/test_ksym.py:44: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.125, 0.375, 0.375, 0.125]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821...71552616+0.j, 0.99841537-0.j]],

       [[1.        -0.j, 0.71549499+0.j],
        [0.71549499+0.j, 0.99526111-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_convert_from ________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_get_rho __________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________ ERROR at setup of KnownValues.test_init_guess_from_chkfile __________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_kghf ____________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_khf_newton _________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_krhf_df __________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_krhf_gamma_center _____________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_krhf_monkhorst _______________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_krhf_symorb ________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_kuhf_df __________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_kuhf_gamma_center _____________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_kuhf_monkhorst _______________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_kuhf_newton ________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_kuhf_smearing _______________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_to_khf ___________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ ERROR at setup of KnownValues.test_to_khf_with_chkfile ____________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_to_rhf ___________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_to_uhf ___________________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_transform_fock _______________

    def setUpModule():
        global cell, He, nk, kmf0, kumf0, kmf_ksymm, kumf_ksymm
        cell = make_primitive_cell([16]*3)
        nk = [1,2,2]
        kmf0  = pscf.KRHF(cell, cell.make_kpts(nk)).run()
        kumf0 = pscf.KUHF(cell, cell.make_kpts(nk)).run()
    
        kpts = cell.make_kpts(nk, space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kmf_ksymm = pscf.KRHF(cell, kpts)
        kmf_ksymm.chkfile='kmf_ksymm.chk'
>       kmf_ksymm.kernel()

pyscf/pbc/scf/test/test_khf_ksym.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.      ,  0.      ,  0.      ,  0.      , -0.      ,  0.      ,  0.   ...     -0.j, -0.      -0.j, -0.549031+0.j,  0.      -0.j,  0.      -0.j, -0.      -0.j,  0.      -0.j,  0.712682-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ab_b3lyp __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ab_hf ___________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ab_lda ___________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ab_mgga __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_analyze __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_dRPA ____________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_dTDA ____________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_init ____________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_nohbrid_b88p86 _______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_nohbrid_lda ________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ ERROR at setup of KnownValues.test_nto ____________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_reset ___________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_scanner __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tda_b3lyp_triplet _____________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_tda_b3lypg _________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_tda_lda __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_tda_lda_triplet ______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tda_m06l_singlet ______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_tda_rsh __________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_tda_with_wfnsym ______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_tddft_b3lyp ________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_tddft_b88p86 ________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_tddft_b88p86_triplet ____________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_tddft_camb3lyp _______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_tddft_hse06 ________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_tddft_lda _________________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tddft_with_wfnsym _____________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tdhf_with_wfnsym ______________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ ERROR at setup of KnownValues.test_transition_multipoles ___________

    def setUpModule():
        global mol, mf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = [
            ['H' , (0. , 0. , .917)],
            ['F' , (0. , 0. , 0.)], ]
        mol.basis = '631g'
        mol.build()
    
        mf = scf.RHF(mol).run()
>       td_hf = tdscf.TDHF(mf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks.py:39: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      , -0.      ,  0.      ,  0.978924, -0.053791],
       [-0.0028  ,  0.094185,  0.699376, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_ab_b3lyp __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_ab_hf ___________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ab_lda ___________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_ab_mgga __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_analyze __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ ERROR at setup of KnownValues.test_init ____________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_nohybrid_b88p86 ______________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_nohybrid_lda ________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ ERROR at setup of KnownValues.test_nto ____________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_tda_b3lyp _________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_tda_lda __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_tda_m06l __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ ERROR at setup of KnownValues.test_tda_rsh __________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_tda_with_wfnsym ______________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ ERROR at setup of KnownValues.test_tddft_b3lyp ________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ ERROR at setup of KnownValues.test_tddft_b88p86 ________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ ERROR at setup of KnownValues.test_tddft_camb3lyp _______________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ ERROR at setup of KnownValues.test_tddft_lda _________________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tddft_with_wfnsym _____________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ ERROR at setup of KnownValues.test_tdhf_with_wfnsym ______________

    def setUpModule():
        global mol, mol1, mf_uhf, td_hf, mf_lda, mf_bp86, mf_b3lyp, mf_m06l
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol.spin = 2
        mol.basis = '631g'
        mol.build()
    
        mol1 = gto.Mole()
        mol1.verbose = 0
        mol1.atom = '''
        O     0.   0.       0.
        H     0.   -0.757   0.587
        H     0.   0.757    0.587'''
        mol1.basis = '631g'
        mol1.build()
    
        mf_uhf = scf.UHF(mol).run()
>       td_hf = tdscf.TDHF(mf_uhf).run(conv_tol=1e-6)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduks.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0.],
   ....226884,  0.      ,  0.119948, -0.131276],
       [ 0.001965, -0.029157,  0.090045, -0.      ,  0.033009, -0.911087]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
=================================== FAILURES ===================================
___________________________ KnownValues.test_ea_adc2 ___________________________

self = <pyscf.adc.test.test_radc.test_ea_H2O.KnownValues testMethod=test_ea_adc2>

    def test_ea_adc2(self):
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.2218560609876961, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 20.3557963972156, 6)
    
        myadcea = adc.radc_ea.RADCEA(myadc)
        e,v,p,x = myadcea.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.0287675413010661, 6)
        self.assertAlmostEqual(e[1], 0.0553475511361251, 6)
        self.assertAlmostEqual(e[2], 0.1643553780332306, 6)
    
        self.assertAlmostEqual(p[0], 1.9868196915945326, 6)
        self.assertAlmostEqual(p[1], 1.9941128865405613, 6)
        self.assertAlmostEqual(p[2], 1.9760420333383126, 6)
    
>       dm1_exc = np.array(myadcea.make_rdm1())
                           ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ea_H2O.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ea.py:914: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ea.py:955: in make_rdm1_eigenvectors
    rdm1[:nocc, :nocc] += 2 * einsum('a,a,IJ->IJ', L1, R1, kd_oc, optimize = einsum_type)
                              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'a,a,IJ->IJ'
tensors = [array([ 9.95443938e-01, -1.71280603e-13, -3.20252379e-02,  5.54048454e-17,
       -4.53205570e-02,  1.48304937e-13,  ...,
       [0., 1., 0., 0., 0.],
       [0., 0., 1., 0., 0.],
       [0., 0., 0., 1., 0.],
       [0., 0., 0., 0., 1.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'a,a->', ['IJ', '']), ((1, 0), ',IJ->IJ', ['IJ'])]
contraction = ((1, 0), 'a,a->', ['IJ', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ea_adc2x ___________________________

self = <pyscf.adc.test.test_radc.test_ea_H2O.KnownValues testMethod=test_ea_adc2x>

    def test_ea_adc2x(self):
        myadc.method = "adc(2)-x"
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.2218560609876961, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 20.3557963972156, 6)
    
        myadcea = adc.radc_ea.RADCEA(myadc)
        e,v,p,x = myadcea.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.0270276135717527, 6)
        self.assertAlmostEqual(e[1], 0.0546446308721235, 6)
        self.assertAlmostEqual(e[2], 0.1614552196278816, 6)
    
        self.assertAlmostEqual(p[0], 1.9782643804856972, 6)
        self.assertAlmostEqual(p[1], 1.9905409664546319, 6)
        self.assertAlmostEqual(p[2], 1.9593142553574816, 6)
    
>       dm1_exc = myadcea.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ea_H2O.py:104: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ea.py:914: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ea.py:955: in make_rdm1_eigenvectors
    rdm1[:nocc, :nocc] += 2 * einsum('a,a,IJ->IJ', L1, R1, kd_oc, optimize = einsum_type)
                              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'a,a,IJ->IJ'
tensors = [array([-9.92489518e-01,  2.05470142e-13,  3.98253476e-02, -6.11488018e-17,
        5.51499360e-02, -1.81342638e-13, -...,
       [0., 1., 0., 0., 0.],
       [0., 0., 1., 0., 0.],
       [0., 0., 0., 1., 0.],
       [0., 0., 0., 0., 1.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'a,a->', ['IJ', '']), ((1, 0), ',IJ->IJ', ['IJ'])]
contraction = ((1, 0), 'a,a->', ['IJ', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ea_H2O.KnownValues testMethod=test_ea_adc3>

    def test_ea_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ea_H2O.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.03542985, 0.05793028, 0.17397411, 0.19669173, 0.2226423 ,
       0.23145509, 0.29071277, 0.33149575, 0.38581...       -8.68924073e-19, -2.13267016e-04,  1.33174061e-18,
         2.39304666e-17,  7.56687197e-19,  8.59315356e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc2 ___________________________

self = <pyscf.adc.test.test_radc.test_ea_N2.KnownValues testMethod=test_ea_adc2>

    def test_ea_adc2(self):
    
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.32201692499346535, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 39.23226380360857, 6)
    
        myadcea = adc.radc_ea.RADCEA(myadc)
        e,v,p,x = myadcea.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.0961781923822576, 6)
        self.assertAlmostEqual(e[1], 0.1258326916409743, 6)
        self.assertAlmostEqual(e[2], 0.1380779405750178, 6)
    
        self.assertAlmostEqual(p[0], 1.9832854445007961, 6)
        self.assertAlmostEqual(p[1], 1.9634368668786559, 6)
        self.assertAlmostEqual(p[2], 1.9783719593912672, 6)
    
>       dm1_exc = myadcea.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ea_N2.py:74: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ea.py:914: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ea.py:955: in make_rdm1_eigenvectors
    rdm1[:nocc, :nocc] += 2 * einsum('a,a,IJ->IJ', L1, R1, kd_oc, optimize = einsum_type)
                              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'a,a,IJ->IJ'
tensors = [array([-9.95382886e-01, -6.18036566e-15,  1.40434590e-16, -4.84124405e-14,
       -7.24127983e-17,  5.21955931e-16, -..., 0.],
       [0., 0., 0., 0., 1., 0., 0.],
       [0., 0., 0., 0., 0., 1., 0.],
       [0., 0., 0., 0., 0., 0., 1.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'a,a->', ['IJ', '']), ((1, 0), ',IJ->IJ', ['IJ'])]
contraction = ((1, 0), 'a,a->', ['IJ', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ea_adc2x ___________________________

self = <pyscf.adc.test.test_radc.test_ea_N2.KnownValues testMethod=test_ea_adc2x>

    def test_ea_adc2x(self):
    
        myadc.method = "adc(2)-x"
        myadc.method_type = "ea"
    
        myadc.kernel_gs()
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 39.23226380360857, 6)
    
        myadcea = adc.radc_ea.RADCEA(myadc)
        e,v,p,x = myadcea.kernel(nroots=4)
        e_corr = myadc.e_corr
    
        self.assertAlmostEqual(e_corr, -0.32201692499346535, 6)
    
        self.assertAlmostEqual(e[0], 0.0953065329895602, 6)
        self.assertAlmostEqual(e[1], 0.1238833071439568, 6)
        self.assertAlmostEqual(e[2], 0.1365693813556231, 6)
        self.assertAlmostEqual(e[3], 0.1365693813556253, 6)
    
        self.assertAlmostEqual(p[0],1.9781770712894666, 6)
        self.assertAlmostEqual(p[1],1.9515196916710356, 6)
        self.assertAlmostEqual(p[2],1.9689940350592570, 6)
        self.assertAlmostEqual(p[3],1.9689940350592559, 6)
    
>       dm1_exc = myadcea.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ea_N2.py:114: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ea.py:914: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ea.py:955: in make_rdm1_eigenvectors
    rdm1[:nocc, :nocc] += 2 * einsum('a,a,IJ->IJ', L1, R1, kd_oc, optimize = einsum_type)
                              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'a,a,IJ->IJ'
tensors = [array([-9.93973598e-01,  5.79434735e-13, -2.50605700e-14, -3.98052496e-14,
        2.68367926e-16,  5.93753388e-16, -..., 0.],
       [0., 0., 0., 0., 1., 0., 0.],
       [0., 0., 0., 0., 0., 1., 0.],
       [0., 0., 0., 0., 0., 0., 1.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'a,a->', ['IJ', '']), ((1, 0), ',IJ->IJ', ['IJ'])]
contraction = ((1, 0), 'a,a->', ['IJ', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ea_N2.KnownValues testMethod=test_ea_adc3>

    def test_ea_adc3(self):
    
        myadc.method = "adc(3)"
        myadc.method_type = "ea"
    
>       myadc.kernel_gs()

pyscf/adc/test/test_radc/test_ea_N2.py:125: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...       -5.06972160e-18,  3.91752490e-17, -9.30673732e-19,
         9.46671232e-18, -1.31185699e-17,  1.81213866e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ee_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ee_H2O.py:96: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...7.21163337e-18, -2.58274411e-04,
         6.21162328e-18, -3.75315213e-19, -1.44369249e-18,
         9.29642677e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ee_N2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ee_N2.py:75: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...       -4.16229972e-18, -4.56394270e-18,  1.46196613e-18,
        -3.56883192e-17,  8.76441826e-17, -1.72826245e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ee_df_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ee_df_H2O.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...7.52839767e-18, -2.33315451e-04,
        -1.78577468e-18, -3.57358544e-19,  3.30671324e-20,
         3.14751240e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ee_df_N2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ee_df_N2.py:76: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...       -1.24101741e-17, -1.07295412e-17, -4.72573280e-18,
         2.67301130e-17,  1.94760534e-17, -4.52782234e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ee_outcore_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ee_outcore_H2O.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...1.60894937e-17, -2.58274411e-04,
        -4.77853109e-19, -3.34715342e-20,  2.03667965e-18,
        -2.71384221e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc2 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_H2O.KnownValues testMethod=test_ip_adc2>

    def test_ip_adc2(self):
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.2039852016968376, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 19.073700043115412, 6)
    
        myadcip = adc.radc_ip.RADCIP(myadc)
        e,v,p,x = myadcip.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.4034634878946100, 6)
        self.assertAlmostEqual(e[1], 0.4908881395275673, 6)
        self.assertAlmostEqual(e[2], 0.6573303400764507, 6)
    
        self.assertAlmostEqual(p[0], 1.8162558898737797, 6)
        self.assertAlmostEqual(p[1], 1.8274312312239454, 6)
        self.assertAlmostEqual(p[2], 1.8582314560275948, 6)
    
>       dm1_exc = myadcip.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_H2O.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ip.py:791: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ip.py:832: in make_rdm1_eigenvectors
    rdm1[:nocc,:nocc] =  2*einsum('ij,m,m->ij',kd_oc,L1,R1,optimize=True)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ij,m,m->ij'
tensors = [array([[1., 0., 0., 0., 0.],
       [0., 1., 0., 0., 0.],
       [0., 0., 1., 0., 0.],
       [0., 0., 0., 1., 0.],
 ...-9.58770042e-01]), array([ 6.90939920e-17,  9.09523352e-18, -2.40883120e-16,  6.91925034e-16,
       -9.58770042e-01])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'm,m->', ['ij', '']), ((1, 0), ',ij->ij', ['ij'])]
contraction = ((2, 1), 'm,m->', ['ij', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ip_adc2x ___________________________

self = <pyscf.adc.test.test_radc.test_ip_H2O.KnownValues testMethod=test_ip_adc2x>

    def test_ip_adc2x(self):
        myadc.method = "adc(2)-x"
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.2039852016968376, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 19.073700043115412, 6)
    
        myadcip = adc.radc_ip.RADCIP(myadc)
        e,v,p,x = myadcip.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.4085610789192171, 6)
        self.assertAlmostEqual(e[1], 0.4949784593692911, 6)
        self.assertAlmostEqual(e[2], 0.6602619900185128, 6)
    
        self.assertAlmostEqual(p[0], 1.8296221555740104, 6)
        self.assertAlmostEqual(p[1], 1.8381884804163264, 6)
        self.assertAlmostEqual(p[2], 1.8669268953278064, 6)
    
>       dm1_exc = myadcip.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_H2O.py:104: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ip.py:791: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ip.py:832: in make_rdm1_eigenvectors
    rdm1[:nocc,:nocc] =  2*einsum('ij,m,m->ij',kd_oc,L1,R1,optimize=True)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ij,m,m->ij'
tensors = [array([[1., 0., 0., 0., 0.],
       [0., 1., 0., 0., 0.],
       [0., 0., 1., 0., 0.],
       [0., 0., 0., 1., 0.],
 ...-9.62348371e-01]), array([-3.80108049e-19,  4.34959366e-17, -2.79270784e-16,  3.42140193e-18,
       -9.62348371e-01])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'm,m->', ['ij', '']), ((1, 0), ',ij->ij', ['ij'])]
contraction = ((2, 1), 'm,m->', ['ij', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_H2O.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_H2O.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...6.06569029e-18, -2.58274411e-04,
        -6.34129677e-18, -8.04674353e-19, -5.56069973e-19,
        -2.65420983e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc2 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_N2.KnownValues testMethod=test_ip_adc2>

    def test_ip_adc2(self):
    
        e, t_amp1, t_amp2 = myadc.kernel_gs()
        self.assertAlmostEqual(e, -0.32201692499346535, 6)
    
        dm1_gs = myadc.make_ref_rdm1()
        r2_gs = rdms_test(dm1_gs)
        self.assertAlmostEqual(r2_gs, 39.23226380360857, 6)
    
        myadcip = adc.radc_ip.RADCIP(myadc)
        e,v,p,x = myadcip.kernel(nroots=3)
    
        self.assertAlmostEqual(e[0], 0.5434389910483670, 6)
        self.assertAlmostEqual(e[1], 0.6240296243595950, 6)
        self.assertAlmostEqual(e[2], 0.6240296243595956, 6)
    
        self.assertAlmostEqual(p[0], 1.7688097076459075, 6)
        self.assertAlmostEqual(p[1], 1.8192921131700284, 6)
        self.assertAlmostEqual(p[2], 1.8192921131700293, 6)
    
>       dm1_exc = myadcip.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_N2.py:75: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ip.py:791: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ip.py:832: in make_rdm1_eigenvectors
    rdm1[:nocc,:nocc] =  2*einsum('ij,m,m->ij',kd_oc,L1,R1,optimize=True)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ij,m,m->ij'
tensors = [array([[1., 0., 0., 0., 0., 0., 0.],
       [0., 1., 0., 0., 0., 0., 0.],
       [0., 0., 1., 0., 0., 0., 0.],
      ...317e-04,  1.50091196e-15, -3.28268068e-02,  5.84395159e-16,
        9.47099200e-01, -8.46362268e-16, -2.51099427e-14])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'm,m->', ['ij', '']), ((1, 0), ',ij->ij', ['ij'])]
contraction = ((2, 1), 'm,m->', ['ij', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ip_adc2x ___________________________

self = <pyscf.adc.test.test_radc.test_ip_N2.KnownValues testMethod=test_ip_adc2x>

    def test_ip_adc2x(self):
    
        myadc.method = "adc(2)-x"
        e, t_amp1, t_amp2 = myadc.kernel_gs()
    
        myadcip = adc.radc_ip.RADCIP(myadc)
        e,v,p,x = myadcip.kernel(nroots=3)
        e_corr = myadc.e_corr
    
        self.assertAlmostEqual(e_corr, -0.32201692499346535, 6)
    
        self.assertAlmostEqual(e[0], 0.5405255360673243, 6)
        self.assertAlmostEqual(e[1], 0.6208026698756092, 6)
        self.assertAlmostEqual(e[2], 0.6208026698756107, 6)
    
        self.assertAlmostEqual(p[0], 1.7513284912002309, 6)
        self.assertAlmostEqual(p[1], 1.8152869633769022, 6)
        self.assertAlmostEqual(p[2], 1.8152869633769015, 6)
    
>       dm1_exc = myadcip.make_rdm1()
                  ^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_N2.py:107: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc_ip.py:791: in make_rdm1
    rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ip.py:832: in make_rdm1_eigenvectors
    rdm1[:nocc,:nocc] =  2*einsum('ij,m,m->ij',kd_oc,L1,R1,optimize=True)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ij,m,m->ij'
tensors = [array([[1., 0., 0., 0., 0., 0., 0.],
       [0., 1., 0., 0., 0., 0., 0.],
       [0., 0., 1., 0., 0., 0., 0.],
      ...188e-04,  9.79583013e-16, -4.38376237e-02,  3.05146877e-15,
        9.41949214e-01, -1.81603958e-15, -2.19358369e-14])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'm,m->', ['ij', '']), ((1, 0), ',ij->ij', ['ij'])]
contraction = ((2, 1), 'm,m->', ['ij', ''])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_N2.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.method = "adc(3)"
        myadc.method_type = "ip"
    
>       myadc.kernel_gs()

pyscf/adc/test/test_radc/test_ip_N2.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...       -1.09039310e-18, -6.58341691e-17,  4.73765297e-19,
        -3.97120561e-17, -3.59153827e-17,  3.20282685e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_cvs_H2O.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_cvs_H2O.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...8.89099330e-18, -2.58274411e-04,
         8.41624576e-18,  6.81331614e-19,  1.63156103e-18,
        -1.05327167e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_cvs_N2.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.ncvs = 2
        myadc.method = "adc(3)"
        myadc.method_type = "ip"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_cvs_N2.py:89: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...       -3.31059149e-18, -2.81562510e-17,  1.59442848e-18,
         4.83081084e-17, -2.70361319e-17,  3.68937420e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_dfadc3_ip __________________________

self = <pyscf.adc.test.test_radc.test_ip_ea_df_N2.KnownValues testMethod=test_dfadc3_ip>

    def test_dfadc3_ip(self):
    
        myadc = adc.ADC(mf).density_fit(auxbasis='cc-pvdz-ri')
        myadc.conv_tol = 1e-12
        myadc.tol_residual = 1e-6
        myadc.max_memory = 1
        myadc.method = "adc(3)"
        myadc.method_type = "ip"
    
>       e,v,p,x = myadc.kernel(nroots=3)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_ea_df_N2.py:68: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:384: in kernel
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.17542205, 0.17542205, 0.59444205, 0.82047386, 0.87257422,
       0.87257422, 0.99238047, 1.051108  , 1.05110...       -1.70303953e-17, -7.21331447e-18, -5.83764374e-18,
        -1.74025881e-17, -1.17147125e-17,  2.52829134e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_radc.test_ip_outcore_H2O.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.max_memory = 20
        myadc.incore_complete = False
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_radc/test_ip_outcore_H2O.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:342: in kernel_gs
    self.e_corr, self.t1, self.t2 = radc_amplitudes.compute_amplitudes_energy(
pyscf/adc/radc_amplitudes.py:36: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_amplitudes.py:166: in compute_amplitudes
    t1_3 =  lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355904,
       1.20037149, 1.25336256, 1.44422514, 1.47634...1.22111959e-18, -2.58274411e-04,
        -6.12909680e-18,  6.07542000e-19,  2.64530958e-18,
         1.43531365e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_approx_trans_moments_CN.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
        myadc.method_type = "ee"
        myadc.approx_trans_moments = True
        myadc.compute_spin_square = True
    
>       e,v,p,x = myadc.kernel(nroots=5)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 8.37401867e-06,  1.19051531e-04, -3.30357608e-19,
        -6.78225378e-07, -9.64217696e-06,  3.67869860e-19,...00,  8.76162033e-18, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ea_N2.KnownValues testMethod=test_ea_adc3>

    def test_ea_adc3(self):
    
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ea_N2.py:92: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.1038212 , 0.12440987, 0.12440987, 0.14018851, 0.15039055,
       0.15039055, 0.19616822, 0.25300864, 0.25300...        5.26433205e-19,  5.55055521e-17,  7.17335480e-19,
         1.08447374e-16,  6.54520278e-17,  9.56475117e-19]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ea_OH.KnownValues testMethod=test_ea_adc3>

    def test_ea_adc3(self):
    
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ea_OH.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.03572255, 0.17825976, 0.18513538, 0.19802999, 0.22577484,
       0.31678394, 0.38649732, 0.39685198, 0.62621...        4.51701661e-19,  2.90314762e-19, -5.83462240e-19,
         4.66092369e-18, -3.02844045e-04, -1.03326422e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ea_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ea_P.KnownValues testMethod=test_ea_adc3>

    def test_ea_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ea_P.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.08816404, 0.101011  , 0.101011  , 0.101011  , 0.25828265,
       0.25828265, 0.25828265, 0.25828265, 0.25828...        2.27057420e-17, -2.46850653e-16,  2.23513864e-16,
         2.40450094e-16, -3.87330660e-17, -1.44577392e-16]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_CN.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_CN.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 8.11165343e-06,  1.19069695e-04, -7.37495778e-20,
        -6.56975992e-07, -9.64364810e-06,  2.69866646e-20,...00, -6.28916309e-17, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_CN.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_CN.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 1.68084166e-05,  9.27365707e-05,  2.50710202e-20,
        -1.38525357e-06, -7.64281781e-06, -2.60121753e-20,...00, -6.28916309e-17, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_CN.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_CN.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18653855, 0.18653855, 0.37141653, 0.61849421, 0.61849421,
       0.64743078, 0.87480923, 1.02434277, 1.06878...       -0.00000000e+00, -0.00000000e+00, -0.00000000e+00,
        -0.00000000e+00,  1.38289228e-03, -0.00000000e+00]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_F2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_F2.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 4.37013804e-18, -2.19030365e-18,  1.99866357e-04,
         4.76784434e-05, -2.21882190e-18,  4.93896103e-15,...18, -2.29266460e-33, ...,
          -2.67669302e-34, -6.42406325e-33, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_F2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_F2.py:75: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 5.07635391e-18, -2.12602418e-18, -3.65301717e-05,
         1.93476302e-04, -2.49612259e-18,  3.94860197e-15,...18, -2.29266460e-33, ...,
          -2.67669302e-34, -6.42406325e-33, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_F2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_F2.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.48348447, 1.31337867, 1.35127956, 1.35127956, 1.46235713,
       1.49107716, 1.49107716, 1.72328568, 2.50640...6.07851977e-18,  2.33743582e-18,
         2.94469277e-19,  7.76438013e-05, -1.99475665e-04,
         2.78533986e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_H2O.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_H2O.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-1.48362450e-19,  3.41729073e-20, -2.16792247e-19,
         9.14793082e-20, -4.67286991e-18, -3.37907377e-04,...19, -1.60174260e-18, ...,
          -1.24704205e-18, -4.29795821e-18, -0.00000000e+00]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_H2O.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_H2O.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-2.25631681e-19,  4.96362240e-20, -2.02143752e-19,
         2.32210680e-19, -4.50148848e-18, -3.22559984e-04,...19, -1.60174260e-18, ...,
          -1.24704205e-18, -4.29795821e-18, -0.00000000e+00]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_H2O.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355905,
       1.20037151, 1.25336256, 1.44422514, 1.47634...4.35621668e-19, -2.58274468e-04,
        -6.36756376e-19, -3.24055905e-18,  3.18405744e-18,
         2.86049625e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_O2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_O2.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 6.16447413e-19,  0.00000000e+00,  0.00000000e+00,
         3.00757211e-19, -5.98449520e-23,  0.00000000e+00,...00, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_O2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_O2.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-3.74162151e-18,  0.00000000e+00,  0.00000000e+00,
        -2.97727587e-18, -2.05921549e-20,  0.00000000e+00,...00, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_O2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_O2.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.41743463, 1.05419707, 1.05419707, 1.06347941, 1.14910175,
       1.16428322, 1.16428322, 1.3171613 , 1.94356...0.00000000e+00, -0.00000000e+00,
        -0.00000000e+00, -0.00000000e+00, -1.36032455e-03,
        -0.00000000e+00]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_OH.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.00000000e+00,  0.00000000e+00, -2.30332674e-19,
         0.00000000e+00,  1.29343435e-19, -1.63717330e-20,...19, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_OH.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.00000000e+00,  0.00000000e+00, -4.41135136e-19,
         0.00000000e+00, -2.67136077e-19, -2.33075725e-20,...19, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_OH.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18481584, 0.79337126, 1.10173917, 1.1478373 , 1.16345632,
       1.51463357, 1.5361072 , 1.63993348, 2.38073...0.00000000e+00,
        -0.00000000e+00, -0.00000000e+00, -0.00000000e+00,
        -3.56017399e-04, -0.00000000e+00]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_CN.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_CN.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 1.13067231e-04,  3.82999970e-05,  2.19114817e-19,
        -9.11706510e-06, -3.08828263e-06, -1.71597295e-19,...00, -3.60066589e-18, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_CN.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_CN.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 9.38563924e-05,  8.43785426e-06,  2.72701841e-19,
        -7.71061703e-06, -6.93197992e-07, -1.51892740e-19,...00, -3.60066589e-18, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_CN.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_CN.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18653855, 0.18653855, 0.37141653, 0.61849421, 0.61849421,
       0.64743078, 0.87480923, 1.02434277, 1.06878...       -0.00000000e+00, -0.00000000e+00, -0.00000000e+00,
        -0.00000000e+00,  1.37643384e-03, -0.00000000e+00]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_F2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_F2.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 1.60608220e-18,  9.90969455e-20, -1.09790405e-04,
        -1.73715734e-04, -5.30934701e-19, -4.15967546e-15,...19,  3.05688613e-33, ...,
           4.28270883e-33, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_F2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_F2.py:76: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 6.22319148e-19,  1.70651200e-18, -1.95363214e-04,
         2.46789533e-05,  5.97410186e-19,  1.13578327e-15,...19,  3.05688613e-33, ...,
           4.28270883e-33, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_F2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_F2.py:91: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.48348447, 1.31337867, 1.35127956, 1.35127956, 1.46235713,
       1.49107716, 1.49107716, 1.72328568, 2.50640...2.85706520e-17, -3.05890318e-20,
         1.47570653e-17,  1.84341513e-04,  7.66411563e-05,
         3.47971117e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_H2O.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_H2O.py:65: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 3.69033004e-19, -2.19354802e-19,  7.11807597e-20,
        -1.06011376e-18,  7.62599675e-19, -3.38390274e-04,...20, -9.15281488e-20, ...,
          -2.89100319e-19, -5.86152942e-19, -0.00000000e+00]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_H2O.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_H2O.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 6.80106119e-19, -1.80349203e-19,  5.98689132e-20,
        -1.49329651e-18,  7.49108292e-19, -3.23062040e-04,...20, -9.15281488e-20, ...,
          -2.89100319e-19, -5.86152942e-19, -0.00000000e+00]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_H2O.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355905,
       1.20037151, 1.25336256, 1.44422514, 1.47634...3.38949872e-18, -2.33315507e-04,
         8.56240241e-18,  1.85591085e-19, -2.15045097e-18,
        -1.12828589e-18]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_O2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_O2.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 6.53859316e-20,  0.00000000e+00,  0.00000000e+00,
         4.62368806e-19, -2.26777817e-23,  0.00000000e+00,...00, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_O2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_O2.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-3.79614172e-19,  0.00000000e+00,  0.00000000e+00,
        -9.65411739e-20, -1.24237449e-20,  0.00000000e+00,...00, -0.00000000e+00, ...,
          -0.00000000e+00, -0.00000000e+00, -0.00000000e+00]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_O2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_O2.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.41743463, 1.05419707, 1.05419707, 1.06347941, 1.14910175,
       1.16428322, 1.16428322, 1.3171613 , 1.94356...0.00000000e+00, -0.00000000e+00,
        -0.00000000e+00, -0.00000000e+00, -1.35208675e-03,
        -0.00000000e+00]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_OH.py:62: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0.  ...   ,  0.        , -0.        ,
           0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_OH.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0.  ...   ,  0.        , -0.        ,
           0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_OH.py:104: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18481584, 0.79337126, 1.10173917, 1.1478373 , 1.16345632, 1.51463357, 1.5361072 , 1.63993348, 2.38073749, 2....   ,  0.00222695, -0.        , -0.        , -0.        ,
        -0.        , -0.        , -0.00033478, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_O2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        ,  0.        , -0.        , -0.        ,  0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_O2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        ,  0.        , -0.        , -0.        ,  0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_O2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        ,  0.        , -0.        , -0.        ,  0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        , -0.        ,
          -0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        , -0.        ,
          -0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_df_rohf_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        , -0.        ,
          -0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_F2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
        myadc.max_memory = 20
        myadc.incore_complete = False
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_F2.py:63: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        , -0.        ,  0.0001653 ,  0.00012204, -0.        , -0.        , -0.        , -0.        ,  0.  ...       ,  0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_F2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
        myadcee = adc.uadc_ee.UADCEE(myadc)
>       e,v,p,x = myadcee.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_F2.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-0.        , -0.        ,  0.00004544, -0.00019158,  0.        ,  0.        ,  0.        , -0.        , -0.  ...       ,  0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_F2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
        myadcee = adc.uadc_ee.UADCEE(myadc)
>       e,v,p,x = myadcee.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_F2.py:99: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:70: in kernel
    imds = adc.get_imds(eris)
           ^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:743: in get_imds
    a:a + k] += -lib.einsum('AaDb,Ia,Lb->IDLA',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'AaDb,Ia,Lb->IDLA'
tensors = [array([[[[ 0.        , -0.        , -0.        , -0.        ,  0.        ,  0.        ,  0.        , -0.        , -0....0., 0., 0., 0., 0., 0., 0., 0.],
       [0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'Ia,AaDb->AIDb', ['Lb', 'AIDb']), ((1, 0), 'AIDb,Lb->IDLA', ['IDLA'])]
contraction = ((1, 0), 'Ia,AaDb->AIDb', ['Lb', 'AIDb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_H2O.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py:66: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-0.        , -0.        , -0.        ,  0.        ,  0.        , -0.00033791, -0.        , -0.        , -0.  ...       ,  0.        , -0.        , -0.        ,  0.        ,  0.        , -0.        ]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_H2O.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-0.        , -0.        , -0.        ,  0.        ,  0.        , -0.00032256, -0.        , -0.        , -0.  ...       ,  0.        , -0.        , -0.        ,  0.        ,  0.        , -0.        ]]]],
      shape=(5, 5, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_H2O.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py:100: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18551955, 0.25622245, 0.78898811, 0.8543069 , 1.16355905, 1.20037151, 1.25336256, 1.44422514, 1.47634541, 1.... 0.        ,  0.        , -0.        , -0.        , -0.00025827, -0.        , -0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_O2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
        myadc.max_memory = 20
        myadc.incore_complete = False
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_O2.py:62: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[-0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.  ...       , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_O2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_O2.py:85: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.        , -0.  ...       , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_O2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_O2.py:108: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.41743463, 1.05419707, 1.05419707, 1.06347941, 1.14910175, 1.16428322, 1.16428322, 1.3171613 , 1.94356068, 2....-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.00136032, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
        myadc.max_memory = 20
        myadc.incore_complete = False
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_OH.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.  ...   , -0.        , -0.        ,
          -0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_OH.py:87: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:402: in kernel
    e_exc, v_exc, spec_fac, X, adc_es = self.ee_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:433: in ee_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc.py:83: in kernel
    adc.P,adc.X = adc.get_properties(nroots)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:22987: in get_properties
    X = adc.get_trans_moments()
        ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_ee.py:20485: in get_trans_moments
    :nocc_a] += lib.einsum('xg,ph,qxgh->pq',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xg,ph,qxgh->pq'
tensors = [array([[ 0.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.  ...   , -0.        , -0.        ,
          -0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qxgh,xg->qh', ['ph', 'qh']), ((1, 0), 'qh,ph->pq', ['pq'])]
contraction = ((2, 0), 'qxgh,xg->qh', ['ph', 'qh'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_OH.py:110: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18481584, 0.79337126, 1.10173917, 1.1478373 , 1.16345632, 1.51463357, 1.5361072 , 1.63993348, 2.38073749, 2....   ,  0.00221214, -0.        , -0.        , -0.        ,
        -0.        , -0.        , -0.00035602, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_rohf_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
        myadc.max_memory = 20
        myadc.incore_complete = False
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py:63: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        ,  0.        ,
           0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_rohf_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py:86: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        ,  0.        ,
           0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_outcore_rohf_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
        myadc.max_memory = 20
        myadc.incore_complete = False
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py:109: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   , -0.        ,  0.        ,
           0.        ,  0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_CN.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_CN.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.15783317, 0.15783317, 0.37264976, 0.64619524, 0.64619524, 0.6506721 , 0.86524533, 1.02287537, 1.03266908, 1....       , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_CN.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_CN.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.15783317, 0.15783317, 0.37264976, 0.64619524, 0.64619524, 0.6506721 , 0.86524533, 1.02287537, 1.03266908, 1....       , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_CN.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_CN.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.15783317, 0.15783317, 0.37264976, 0.64619524, 0.64619524, 0.6506721 , 0.86524533, 1.02287537, 1.03266908, 1....       , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(7, 7, 21, 21))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_O2.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_O2.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_O2.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_O2.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_O2.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_O2.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.42081668, 1.06124929, 1.06124929, 1.06301253, 1.14760047, 1.17060333, 1.17060333, 1.31330548, 1.9441965 , 2....       ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        ]]]],
      shape=(9, 9, 19, 19))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc2 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_OH.KnownValues testMethod=test_ee_adc2>

    def test_ee_adc2(self):
        myadc.method = "adc(2)"
    
        myadc.method_type = "ee"
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_OH.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   ,  0.        ,  0.        ,
          -0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ee_adc2x ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_OH.KnownValues testMethod=test_ee_adc2x>

    def test_ee_adc2x(self):
        myadc.method = "adc(2)-x"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_OH.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   ,  0.        ,  0.        ,
          -0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ee_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ee_rohf_OH.KnownValues testMethod=test_ee_adc3>

    def test_ee_adc3(self):
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ee_rohf_OH.py:102: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:171: in compute_amplitudes
    t1_2_a += lib.einsum('d,ld,ilad->ia',e_a[nocc_a:],t1_1_a,t2_1_a[:], optimize = True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ld,ilad->ia'
tensors = [array([0.18536192, 0.78926901, 1.10434428, 1.14952402, 1.16624281, 1.51194642, 1.53244472, 1.64178251, 2.38089199, 2....   ,  0.        ,  0.        ,
          -0.        , -0.        , -0.        , -0.        ]]]], shape=(5, 5, 14, 14))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ilad,ld->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ilad,ld->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ip_OH.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_OH.py:85: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.03572255, 0.17825976, 0.18513538, 0.19802999, 0.22577484, 0.31678394, 0.38649732, 0.39685198, 0.62621292, 0....   ,  0.00088499,
        -0.        ,  0.        , -0.        , -0.        , -0.        , -0.00030284,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_ip_adc3_oneroot _______________________

self = <pyscf.adc.test.test_uadc.test_ip_OH.KnownValues testMethod=test_ip_adc3_oneroot>

    def test_ip_adc3_oneroot(self):
    
        myadc.method = "adc(3)"
>       e,v,p,x = myadc.kernel()
                  ^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_OH.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.03572255, 0.17825976, 0.18513538, 0.19802999, 0.22577484, 0.31678394, 0.38649732, 0.39685198, 0.62621292, 0....   ,  0.00088499,
        -0.        ,  0.        , -0.        , -0.        , -0.        , -0.00030284,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ip_P.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
        myadc.method = "adc(3)"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_P.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.08816404, 0.101011  , 0.101011  , 0.101011  , 0.25828265, 0.25828265, 0.25828265, 0.25828265, 0.25828265, 0....981,
        -0.00021255,  0.0002875 ,  0.        , -0.        ,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ip_adc3 ___________________________

self = <pyscf.adc.test.test_uadc.test_ip_cvs_OH.KnownValues testMethod=test_ip_adc3>

    def test_ip_adc3(self):
    
        myadc.ncvs = 1
        myadc.method = "adc(3)"
        myadc.method_type = "ip"
>       e, t_amp1, t_amp2 = myadc.kernel_gs()
                            ^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_cvs_OH.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:351: in kernel_gs
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.03572255, 0.17825976, 0.18513538, 0.19802999, 0.22577484, 0.31678394, 0.38649732, 0.39685198, 0.62621292, 0....   ,  0.00088499,
         0.        , -0.        ,  0.        , -0.        ,  0.        , -0.00030284,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ea_dfadc3 __________________________

self = <pyscf.adc.test.test_uadc.test_ip_ea_df_OH.KnownValues testMethod=test_ea_dfadc3>

    def test_ea_dfadc3(self):
    
        mf = scf.UHF(mol).density_fit(auxbasis='cc-pvdz-jkfit')
        mf.kernel()
        myadc.with_df = df.DF(mol, auxbasis='cc-pvdz-ri')
        myadc.max_memory = 1
        myadc.method = "adc(3)"
        myadc.method_type = "ea"
    
>       e,v,p,x = myadc.kernel(nroots=4)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18492883, 0.79396516, 1.10183799, 1.14778667, 1.16354738, 1.51546357, 1.53690947, 1.64010687, 2.38257865, 2....   ,  0.0022246 , -0.        , -0.        ,  0.        ,
        -0.        ,  0.        , -0.00033448,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_hf_dfadc3_ip _________________________

self = <pyscf.adc.test.test_uadc.test_ip_ea_df_OH.KnownValues testMethod=test_hf_dfadc3_ip>

    def test_hf_dfadc3_ip(self):
    
        mf = scf.UHF(mol).run()
        myadc = adc.ADC(mf)
        myadc.conv_tol = 1e-12
        myadc.tol_residual = 1e-6
        myadc.with_df = df.DF(mol, auxbasis='aug-cc-pvdz-ri')
        myadc.method = "adc(3)"
    
>       e,v,p,x = myadc.kernel(nroots=3)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py:124: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18492844, 0.79395941, 1.10175372, 1.14766941, 1.16347429, 1.51472695, 1.53622436, 1.63996627, 2.38233663, 2....   ,  0.00222455,  0.        , -0.        ,  0.        ,
         0.        ,  0.        , -0.00033897,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_ip_dfadc3_dif_aux_basis ___________________

self = <pyscf.adc.test.test_uadc.test_ip_ea_df_OH.KnownValues testMethod=test_ip_dfadc3_dif_aux_basis>

    def test_ip_dfadc3_dif_aux_basis(self):
    
        mf = scf.UHF(mol).density_fit(auxbasis='cc-pvdz-jkfit')
        mf.kernel()
        myadc.with_df = df.DF(mol, auxbasis='aug-cc-pvdz-ri')
        myadc.max_memory = 1
        myadc.method = "adc(3)"
        myadc.method_type = "ip"
    
>       e,v,p,x = myadc.kernel(nroots=3)
                  ^^^^^^^^^^^^^^^^^^^^^^

pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/uadc.py:393: in kernel
    self.e_corr, self.t1, self.t2 = uadc_amplitudes.compute_amplitudes_energy(
pyscf/adc/uadc_amplitudes.py:37: in compute_amplitudes_energy
    t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
                                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/uadc_amplitudes.py:496: in compute_amplitudes
    t1_3_a = lib.einsum('d,ilad,ld->ia',e_a[nocc_a:],t2_1_a[:],t1_2_a,optimize=True)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'd,ilad,ld->ia'
tensors = [array([0.18492883, 0.79396516, 1.10183799, 1.14778667, 1.16354738, 1.51546357, 1.53690947, 1.64010687, 2.38257865, 2....   ,  0.00222305, -0.        , -0.        ,  0.        ,
        -0.        ,  0.        , -0.0003387 ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'ld,ilad->iad', ['d', 'iad']), ((1, 0), 'iad,d->ia', ['ia'])]
contraction = ((2, 1), 'ld,ilad->iad', ['d', 'iad'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_incore ____________________________

self = <pyscf.ao2mo.test.test_incore.KnownValues testMethod=test_incore>

        def test_incore(self):
            numpy.random.seed(15)
            nmo = 12
            mo = numpy.random.random((nao,nmo))
            eriref = trans(eri, [mo]*4)
    
            eri1 = ao2mo.incore.full(ao2mo.restore(8,eri,nao), mo)
            self.assertTrue(numpy.allclose(ao2mo.restore(1,eri1,nmo), eriref))
            eri1 = ao2mo.incore.full(ao2mo.restore(4,eri,nao), mo, compact=False)
            self.assertTrue(numpy.allclose(eri1.reshape((nmo,)*4), eriref))
    
            eri1 = ao2mo.incore.general(eri, (mo[:,:2], mo[:,1:3], mo[:,:3], mo[:,2:5]))
            eri1 = eri1.reshape(2,2,3,3)
            self.assertTrue(numpy.allclose(eri1, eriref[:2,1:3,:3,2:5]))
    
    #        eri_ao = ao2mo.restore('s2ij', eri, nao)
    #        eri1 = ao2mo.incore.general(eri_ao, (mo[:,:3], mo[:,1:3], mo[:,:3], mo[:,2:5]))
    #        eri1 = eri1.reshape(3,2,3,3)
    #        self.assertTrue(numpy.allclose(eri1, eriref[:3,1:3,:3,2:5]))
    
            eri_ao = ao2mo.restore(1, eri, nao)
>           eri1 = ao2mo.incore.general(eri_ao, (mo[:,:3], mo[:,1:3], mo[:,:3], mo[:,2:5]))
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ao2mo/test/test_incore.py:73: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 4.73826792, -1.60036294,  0.59611165,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0....6, 0.31172871, 0.65006592],
       [0.92836599, 0.31155852, 0.25064276],
       [0.3927244 , 0.89143354, 0.47387735]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,pqrs->jprs', ['pi', 'rk', 'sl', 'jprs']), ((3, 0), 'jprs,pi->jirs', ['rk', 'sl', 'jirs']), ((2, 0), 'jirs,rk->jiks', ['sl', 'jiks']), ((1, 0), 'jiks,sl->ijkl', ['ijkl'])]
contraction = ((2, 0), 'qj,pqrs->jprs', ['pi', 'rk', 'sl', 'jprs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_nrr_ghf ___________________________

self = <pyscf.ao2mo.test.test_nrr_outcore.KnownValues testMethod=test_nrr_ghf>

    def test_nrr_ghf(self):
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
            O     0.   0.       0.
            H     0.   -0.757   0.587
            H     0.   0.757    0.587'''
        mol.basis = '631g'
        mol.build()
        mf = mol.GHF().run()
    
        nao = mol.nao
        nmo = mf.mo_coeff.shape[1]
        mo_a = mf.mo_coeff[:nao]
        mo_b = mf.mo_coeff[nao:]
        eri0 = mol.intor('int2e_sph')
>       eri1  = lib.einsum('pqrs,pi,qj->ijrs', eri0, mo_a.conj(), mo_a)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ao2mo/test/test_nrr_outcore.py:41: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj->ijrs'
tensors = [array([[[[ 4.78044571,  0.59837845,  0.53797322,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0....   , -0.38337104, -0.38337139,
         0.0663796 ,  0.06637687,  0.64368145, -0.64368142,  0.43336608, -0.43336612]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->qrsi', ['qj', 'qrsi']), ((1, 0), 'qrsi,qj->ijrs', ['ijrs'])]
contraction = ((1, 0), 'pi,pqrs->qrsi', ['qj', 'qrsi'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_nrr_spinor __________________________

self = <pyscf.ao2mo.test.test_nrr_outcore.KnownValues testMethod=test_nrr_spinor>

    def test_nrr_spinor(self):
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
            O     0.   0.       0.
            H     0.   -0.757   0.587
            H     0.   0.757    0.587'''
        mol.basis = '631g'
        mol.build()
        mf = mol.GHF().x2c().run()
        mo = mf.mo_coeff
    
        nao = mol.nao
        nmo = mf.mo_coeff.shape[1]
        mo_a = mf.mo_coeff[:nao]
        mo_b = mf.mo_coeff[nao:]
        eri0 = mol.intor('int2e_spinor')
>       ref = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri0, mo.conj(), mo, mo.conj(), mo)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ao2mo/test/test_nrr_outcore.py:68: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 4.78044571+0.j        ,  0.        +0.j        ,  0.59837845+0.j        ,  0.        +0.j        ,  0.5379...227384j, -0.00068694-0.64375965j,  0.00068692-0.64375159j, -0.43328346-0.00025331j,
        -0.43327263+0.00023073j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ao2mo_r_e2 __________________________

self = <pyscf.ao2mo.test.test_r_outcore.KnownValues testMethod=test_ao2mo_r_e2>

    def test_ao2mo_r_e2(self):
        n2c = mol.nao_2c()
        numpy.random.seed(1)
        mo = numpy.random.random((n2c,n2c)) + numpy.random.random((n2c,n2c))*1j
        tao = numpy.asarray(mol.tmap(), dtype=numpy.int32)
        buf = ao2mo._ao2mo.r_e1('int2e_spinor', mo, (0,4,0,3), (0, 2, 8),
                                mol._atm, mol._bas, mol._env, tao, 's1')
        buf = buf.reshape(8,12).T
>       ref = lib.einsum('pqkl,pi,qj->ijkl', eri0, mo[:,:4].conj(), mo[:,:3])
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ao2mo/test/test_r_outcore.py:97: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqkl,pi,qj->ijkl'
tensors = [array([[[[ 4.78044571+0.j        ,  0.        +0.j        ,  0.59837845+0.j        ,  0.        +0.j        ,  0.5379....36598335j, 0.60095425+0.60430684j],
       [0.35706161+0.97867281j, 0.10806533+0.2363841j , 0.78755184+0.66059836j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,pqkl->jklp', ['pi', 'jklp']), ((1, 0), 'jklp,pi->ijkl', ['ijkl'])]
contraction = ((2, 0), 'qj,pqkl->jklp', ['pi', 'jklp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnowValues.test_general ____________________________

self = <pyscf.ao2mo.test.test_semi_incore.KnowValues testMethod=test_general>

    def test_general(self):
        numpy.random.seed(15)
        nmo = 12
        mo = numpy.random.random((nao,nmo))
        eriref = ao2mo.incore.full(eri, mo)
    
        tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
        io_size = nao**2*4e-5
    
>       semi_incore.general(eri, [mo]*4, tmpfile.name, ioblk_size=io_size)

pyscf/ao2mo/test/test_semi_incore.py:51: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ao2mo/semi_incore.py:241: in general
    lo = lib.einsum('xpq,pi,qj->xij', lo, Cklam, mo_coeffs[3])
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,pi,qj->xij'
tensors = [array([[[ 8.36278444,  5.53159902,  2.85777204,  0.22412728,  0.21851484,  1.63115596,  2.81304869,  0.04519161,  0.0... 0.19843054, 0.45226602, 0.25276903, 0.81725646, 0.9508608 , 0.2622476 , 0.13324375, 0.16787213,
        0.41039868]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,xpq->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'pi,xpq->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnowValues.test_general_complex ________________________

self = <pyscf.ao2mo.test.test_semi_incore.KnowValues testMethod=test_general_complex>

    def test_general_complex(self):
        numpy.random.seed(15)
        nmo = 12
        mo = numpy.random.random((nao,nmo)) + numpy.random.random((nao,nmo))*1j
>       eriref = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', ao2mo.restore(1, eri, nao),
                            mo.conj(), mo, mo.conj(), mo)

pyscf/ao2mo/test/test_semi_incore.py:65: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[1.39303459, 0.82297073, 0.41125567, 0.01015586, 0.0085913 , 0.15510837, 0.36138886, 0.        , 0.        ,...0.07247963j, 0.2622476 +0.80802032j, 0.13324375+0.93649484j,
        0.16787213+0.09295845j, 0.41039868+0.99115705j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ccsd _____________________________

self = <pyscf.cc.test.test_2e.KnownValues testMethod=test_ccsd>

    def test_ccsd(self):
        mycc = cc.CCSD(mf)
        ecc = mycc.kernel()[0]
        norb = mf.mo_coeff.shape[1]
        nelec = mol.nelec
        h2e = ao2mo.restore(1, ao2mo.kernel(mf._eri, mf.mo_coeff), norb)
        h1e = reduce(numpy.dot, (mf.mo_coeff.T, mf.get_hcore(), mf.mo_coeff))
        eci, civec = fci.direct_spin0.kernel(h1e, h2e, norb, nelec)
        dm1ref = fci.direct_spin0.make_rdm1(civec, norb, nelec)
        eci = eci + mol.energy_nuc() - mf.e_tot
        self.assertAlmostEqual(eci, ecc, 7)
    
>       l1, l2 = mycc.solve_lambda()
                 ^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_2e.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.        , -0.00000002,  0.00000003,  0.00000001, -0.00000002, -0.        ,  0.00000001]]), array([[ 0.    ...,  0.0007304 ]]), array([[ 0.        ,  0.01814676, -0.00081904, -0.00206114,  0.00293629,  0.        ,  0.0007304 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_bccd_kernel_ _________________________

self = <pyscf.cc.test.test_addons.KnownValues testMethod=test_bccd_kernel_>

    def test_bccd_kernel_(self):
        mybcc = addons.bccd_kernel_(myrcc)
        self.assertAlmostEqual(abs(mybcc.t1).max(), 0, 4)
        e_r = mybcc.e_tot
    
        myucc = addons.convert_to_uccsd(myrcc)
>       mybcc = addons.bccd_kernel_(myucc)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_addons.py:87: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/bccd.py:244: in bccd_kernel_
    mycc.kernel(t1=t1, t2=t2)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.00000003, -0.        ,  0.        , -0.        , -0.00000004,  0.00000001,  0.        , -0.00000003],
    ...77, -0.        ,  0.        ,  0.        , -0.00398328, -0.00414098, -0.        ,  0.04537292]]]], shape=(5, 8, 5, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_rdm _____________________________

self = <pyscf.cc.test.test_ccd.KnownValues testMethod=test_rdm>

    def test_rdm(self):
>       dm1 = mycc.make_rdm1()
              ^^^^^^^^^^^^^^^^

pyscf/cc/test/test_ccd.py:50: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccd.py:62: in make_rdm1
    if l2 is None: l2 = self.solve_lambda(t2)
                        ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccd.py:52: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.00000001,  0.        , -0.        ,  0.        ,  0.        , -0.00000002,  0.        ,  0.00000002],
    ...  [0., 0., 0., 0., 0., 0., 0., 0.],
       [0., 0., 0., 0., 0., 0., 0., 0.],
       [0., 0., 0., 0., 0., 0., 0., 0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ccsd _____________________________

self = <pyscf.cc.test.test_ccsd_lambda.KnownValues testMethod=test_ccsd>

    def test_ccsd(self):
        mol = gto.M()
        mf = scf.RHF(mol)
        mcc = cc.CCSD(mf)
        numpy.random.seed(12)
        mcc.nocc = nocc = 5
        mcc.nmo = nmo = 12
        nvir = nmo - nocc
        eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = numpy.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
        t1 = numpy.random.random((nocc,nvir))
        t2 = numpy.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = numpy.random.random((nocc,nvir))
        l2 = numpy.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
    
        eris = cc.ccsd._ChemistsERIs()
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        idx = numpy.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:][:,:,idx[0],idx[1]].copy()
        eris.vvvv = ao2mo.restore(4,eri0[nocc:,nocc:,nocc:,nocc:],nvir)
        eris.fock = fock0
        eris.mo_energy = fock0.diagonal()
    
>       saved = ccsd_lambda.make_intermediates(mcc, t1, t2, eris)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_ccsd_lambda.py:86: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[0.56583249, 0.8436779 , 1.48788121, 0.79782585, 0.49504429, 1.06631093, 1.22541398],
       [1.05912234, 0.22...0.62897697, 0.87648706],
       [0.48386851, 0.44236453, 0.37061368, 0.1690263 , 0.773672  , 0.77156898, 0.35141294]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_restart ___________________________

self = <pyscf.cc.test.test_ccsd_lambda.KnownValues testMethod=test_restart>

    def test_restart(self):
        ftmp = tempfile.NamedTemporaryFile()
        cc1 = mycc.copy()
        cc1.max_cycle = 5
>       cc1.solve_lambda()

pyscf/cc/test/test_ccsd_lambda.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0.,  0.,  0.,  0.,  0., -0.,  0.],
       [ 0.,  0., -0., -0., -0., -0., -0.,  0.],
       [ 0., -0., -...93],
       [ 0.        ,  0.        , -0.        ,  0.0059843 ,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ccsd_t_rdm __________________________

self = <pyscf.cc.test.test_ccsd_t.KnownValues testMethod=test_ccsd_t_rdm>

    def test_ccsd_t_rdm(self):
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -.957 , .587)],
            [1 , (0.2,  .757 , .487)]]
    
        mol.basis = '631g'
        mol.build()
        mf = scf.RHF(mol)
        mf.conv_tol = 1e-1
        mf.scf()
        mcc = mf.CCSD()
        ecc, t1, t2 = mcc.kernel()
        eris = mcc.ao2mo()
        e3ref = ccsd_t.kernel(mcc, eris, t1, t2)
>       l1, l2 = ccsd_t_lambda.kernel(mcc, eris, t1, t2)[1:]
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_ccsd_t.py:212: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_lambda_slow.py:35: in kernel
    return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_t_lambda_slow.py:39: in make_intermediates
    imds = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.00403889,  0.00135115,  0.00215778,  0.        ,  0.00296071, -0.00174766,  0.00074062,  0.00926526],
    ...77],
       [-0.        , -0.        ,  0.        ,  0.02045946, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_df_eaccsd __________________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_eaccsd>

    def test_df_eaccsd(self):
        self.assertAlmostEqual(mycc.e_tot, -76.118403942938741, 6)
>       e,v = mycc.eaccsd(nroots=1)
              ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1300: in eaccsd
    return eom_rccsd.EOMEA(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:615: in eaccsd
    return ipccsd(eom, nroots, left, koopmans, guess, partition, eris, imds)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:958: in make_imds
    imds.make_ea(self.partition)
pyscf/cc/eom_rccsd.py:1875: in make_ea
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_df_eaccsd_koopmans ______________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_eaccsd_koopmans>

    def test_df_eaccsd_koopmans(self):
>       e,v = mycc.eaccsd(nroots=3, koopmans=True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:147: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1300: in eaccsd
    return eom_rccsd.EOMEA(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:615: in eaccsd
    return ipccsd(eom, nroots, left, koopmans, guess, partition, eris, imds)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:958: in make_imds
    imds.make_ea(self.partition)
pyscf/cc/eom_rccsd.py:1875: in make_ea
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_df_eaccsd_partition _____________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_eaccsd_partition>

    def test_df_eaccsd_partition(self):
>       e,v = mycc.eaccsd(nroots=3, partition='mp')
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:158: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1300: in eaccsd
    return eom_rccsd.EOMEA(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:615: in eaccsd
    return ipccsd(eom, nroots, left, koopmans, guess, partition, eris, imds)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:958: in make_imds
    imds.make_ea(self.partition)
pyscf/cc/eom_rccsd.py:1875: in make_ea
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_df_ipccsd __________________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_ipccsd>

    def test_df_ipccsd(self):
>       e,v = mycc.ipccsd(nroots=1)
              ^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:91: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1294: in ipccsd
    return eom_rccsd.EOMIP(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:589: in make_imds
    imds.make_ip(self.partition)
pyscf/cc/eom_rccsd.py:1839: in make_ip
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_df_ipccsd_koopmans ______________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_ipccsd_koopmans>

    def test_df_ipccsd_koopmans(self):
>       e,v = mycc.ipccsd(nroots=3, koopmans=True)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:107: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1294: in ipccsd
    return eom_rccsd.EOMIP(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:589: in make_imds
    imds.make_ip(self.partition)
pyscf/cc/eom_rccsd.py:1839: in make_ip
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_df_ipccsd_partition _____________________

self = <pyscf.cc.test.test_dfccsd.KnownValues testMethod=test_df_ipccsd_partition>

    def test_df_ipccsd_partition(self):
>       e,v = mycc.ipccsd(nroots=3, partition='mp')
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_dfccsd.py:118: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1294: in ipccsd
    return eom_rccsd.EOMIP(self).kernel(nroots, left, koopmans, guess,
pyscf/cc/eom_rccsd.py:255: in ipccsd
    = kernel(eom, nroots, koopmans, guess, left, eris=eris, imds=imds)
      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:40: in kernel
    imds = eom.make_imds(eris)
           ^^^^^^^^^^^^^^^^^^^
pyscf/cc/eom_rccsd.py:589: in make_imds
    imds.make_ip(self.partition)
pyscf/cc/eom_rccsd.py:1839: in make_ip
    self._make_shared_1e()
pyscf/cc/eom_rccsd.py:1816: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:65: in Loo
    Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.01167438, -0.        , -0.        ,  0.        , -0.01608749,  0.00012266,  0.        , -0.0208568 ],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00596681,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Water.test_fno_by_thresh ___________________________

self = <pyscf.cc.test.test_fno_uhf.Water testMethod=test_fno_by_thresh>

    def test_fno_by_thresh(self):
        threshs = [1e-2,1e-3,1e-4]
        refs = [
            [-0.1200179470,-0.0001506723],
            [-0.1925851371,-0.0006428496],
            [-0.2149635715,-0.0030270215],
        ]
        for thresh,ref in zip(threshs,refs):
>           eccsd, et = self.kernel(cc.FNOCCSD, thresh=thresh)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_fno_uhf.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/test/test_fno_uhf.py:49: in kernel
    mcc.kernel(eris=eris)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[ 0.        , -0.00000006,  0.        ,  0.00000004],
       [-0.00000016, -0.        ,  0.        ,  0.      ... 0.        , -0.        ,  0.0231641 ,  0.        ],
         [-0.        ,  0.01783045,  0.        ,  0.03382715]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->bj', ['jb', 'bj']), ((1, 0), 'bj,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->bj', ['jb', 'bj'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ Water.test_fno_by_thresh_frozen ________________________

self = <pyscf.cc.test.test_fno_uhf.Water testMethod=test_fno_by_thresh_frozen>

    def test_fno_by_thresh_frozen(self):
        threshs = [1e-2,1e-3,1e-4]
        refs = [
            [-0.0777291294,-0.0000381574],
            [-0.1409238993,-0.0004851219],
            [-0.1500184791,-0.0021645217],
        ]
        for thresh,ref in zip(threshs,refs):
>           eccsd, et = self.kernel(cc.FNOCCSD, thresh=thresh, frozen=1)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_fno_uhf.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/test/test_fno_uhf.py:49: in kernel
    mcc.kernel(eris=eris)
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0.00000016,  0.        , -0.        ],
       [ 0.        , -0.00000018, -0.        ],
       [ 0.        , ..., -0.        ],
         [-0.        , -0.120231  , -0.        ],
         [ 0.        , -0.        ,  0.15940881]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->bj', ['jb', 'bj']), ((1, 0), 'bj,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->bj', ['jb', 'bj'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_gccsd_t_lambda ________________________

self = <pyscf.cc.test.test_gccsd_lambda.KnownValues testMethod=test_gccsd_t_lambda>

    def test_gccsd_t_lambda(self):
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 0
        mol.build()
        mf0 = mf = scf.RHF(mol).run(conv_tol=1.)
        mf = scf.addons.convert_to_ghf(mf)
    
        mycc0 = cc.CCSD(mf0)
        eris0 = mycc0.ao2mo()
        mycc0.kernel(eris=eris0)
        t1 = mycc0.t1
        t2 = mycc0.t2
>       imds = ccsd_t_lambda.make_intermediates(mycc0, t1, t2, eris0)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_gccsd_lambda.py:264: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_lambda_slow.py:39: in make_intermediates
    imds = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.00635036, -0.        ,  0.        , -0.00726232,  0.        ,  0.00223913,  0.        , -0.01422887],
    ...14],
       [ 0.        , -0.        ,  0.        , -0.        , -0.02725762,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ccsd_lambda _________________________

self = <pyscf.cc.test.test_h2o.KnownValues testMethod=test_ccsd_lambda>

    def test_ccsd_lambda(self):
        mcc = cc.ccsd.CC(mf)
        mcc.conv_tol = 1e-9
        mcc.conv_tol_normt = 1e-7
        mcc.kernel()
>       mcc.solve_lambda()

pyscf/cc/test/test_h2o.py:135: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0.,  0.,  0., -0.,  0., -0., -0., -0., -0.,  0.,  0., -0., -0., -0.,  0., -0., -0.,  0.],
       [-0., ... 0.        , -0.        , -0.        ,  0.        , -0.00018019, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ccsd_rdm ___________________________

self = <pyscf.cc.test.test_h2o.KnownValues testMethod=test_ccsd_rdm>

    def test_ccsd_rdm(self):
        mcc = cc.ccsd.CC(mf)
        mcc.max_memory = 0
        mcc.conv_tol = 1e-9
        mcc.conv_tol_normt = 1e-7
        mcc.kernel()
>       mcc.solve_lambda()

pyscf/cc/test/test_h2o.py:145: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0., -0.,  0., -0.,  0., -0., -0., -0., -0.,  0.,  0., -0., -0., -0.,  0., -0., -0., -0.],
       [-0., ... 0.        , -0.        , -0.        ,  0.        , -0.00018019, -0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_rdm _____________________________

self = <pyscf.cc.test.test_rccsd_lambda.KnownValues testMethod=test_rdm>

    def test_rdm(self):
        mycc = rccsd.RCCSD(mf)
        mycc.frozen = 1
>       mycc.kernel()

pyscf/cc/test/test_rccsd_lambda.py:159: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.0448917 , -0.        , -0.        , -0.        , -0.04175596,  0.00629927, -0.        , -0.03986915],
  ...03],
       [ 0.        ,  0.        , -0.        ,  0.00000012,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rdm_trace __________________________

self = <pyscf.cc.test.test_rccsd_lambda.KnownValues testMethod=test_rdm_trace>

    def test_rdm_trace(self):
        mycc = rccsd.RCCSD(mf)
        numpy.random.seed(2)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = numpy.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = numpy.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + numpy.diag(range(nmo))*2
        t1 = numpy.random.random((nocc,nvir))
        t2 = numpy.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = numpy.random.random((nocc,nvir))
        l2 = numpy.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
        h1 = fock0 - (numpy.einsum('kkpq->pq', eri0[:nocc,:nocc])*2
                    - numpy.einsum('pkkq->pq', eri0[:,:nocc,:nocc]))
    
        eris = lambda:None
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ooov = eri0[:nocc,:nocc,:nocc,nocc:].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0
    
        doo, dov, dvo, dvv = ccsd_rdm._gamma1_intermediates(mycc, t1, t2, l1, l2)
        self.assertAlmostEqual((numpy.einsum('ij,ij', doo, fock0[:nocc,:nocc]))*2, -20166.329861034799, 8)
        self.assertAlmostEqual((numpy.einsum('ab,ab', dvv, fock0[nocc:,nocc:]))*2,  58078.964019246778, 8)
        self.assertAlmostEqual((numpy.einsum('ai,ia', dvo, fock0[:nocc,nocc:]))*2, -74994.356886784764, 8)
        self.assertAlmostEqual((numpy.einsum('ia,ai', dov, fock0[nocc:,:nocc]))*2,  34.010188025702391, 9)
    
        fdm2 = lib.H5TmpFile()
        dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = \
>               ccsd_rdm._gamma2_outcore(mycc, t1, t2, l1, l2, fdm2, True)

pyscf/cc/test/test_rccsd_lambda.py:218: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_rdm.py:128: in _gamma2_outcore
    gOvvO = lib.einsum('kiac,jc,kb->iabj', l2[:,:,p0:p1], t1, t1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kiac,jc,kb->iabj'
tensors = [array([[[[1.51768281, 1.14236678, 1.41807856, 1.22250612, 0.6983057 , 0.56553588, 0.53168045],
         [1.14236678, ...0.85716458, 0.42390885],
       [0.64812822, 0.27289589, 0.64708204, 0.52437773, 0.91045365, 0.97605539, 0.35783095]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'jc,kiac->aijk', ['kb', 'aijk']), ((1, 0), 'aijk,kb->iabj', ['iabj'])]
contraction = ((1, 0), 'jc,kiac->aijk', ['kb', 'aijk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_update_lambda_complex ____________________

self = <pyscf.cc.test.test_rccsd_lambda.KnownValues testMethod=test_update_lambda_complex>

    def test_update_lambda_complex(self):
        mo_coeff = mf.mo_coeff + np.sin(mf.mo_coeff) * .01j
        nao = mo_coeff.shape[0]
        eri = ao2mo.restore(1, mf._eri, nao)
>       eri0 = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_coeff.conj(), mo_coeff,
                          mo_coeff.conj(), mo_coeff)

pyscf/cc/test/test_rccsd_lambda.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 4.78044571,  0.59837845,  0.53797322,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0....       , -0.54216863-0.00515995j,
         0.09387402+0.00093736j, -0.91030312-0.0078969j , -0.61287221-0.00575219j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_update_lambda_real ______________________

self = <pyscf.cc.test.test_rccsd_lambda.KnownValues testMethod=test_update_lambda_real>

    def test_update_lambda_real(self):
        mycc = rccsd.RCCSD(mf)
        np.random.seed(12)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = np.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = np.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
        t1 = np.random.random((nocc,nvir))
        t2 = np.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = np.random.random((nocc,nvir))
        l2 = np.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
    
        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        idx = np.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0
    
>       imds = rccsd_lambda.make_intermediates(mycc, t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_rccsd_lambda.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/rccsd_lambda.py:65: in make_intermediates
    v5 += lib.einsum('kc,kb,jc->bj', v4, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 8.56652427,  8.0864907 ,  8.74830729,  8.87673259,  7.3868184 ,  6.0877245 ,  7.47261231],
       [ 9.943529...0.62897697, 0.87648706],
       [0.48386851, 0.44236453, 0.37061368, 0.1690263 , 0.773672  , 0.77156898, 0.35141294]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_lambda_intermediates_real __________________

self = <pyscf.cc.test.test_rccsd_t_lambda.KnownValues testMethod=test_lambda_intermediates_real>

    def test_lambda_intermediates_real(self):
        mycc = rccsd.RCCSD(mf)
        np.random.seed(12)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = np.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = np.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
        t1 = np.random.random((nocc,nvir))
        t2 = np.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
    
        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        idx = np.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0
        eris.mo_energy = fock0.diagonal()
    
>       imds_ref = ccsd_t_lambda_slow.make_intermediates(mycc, t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_rccsd_t_lambda.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_lambda_slow.py:39: in make_intermediates
    imds = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[0.56583249, 0.8436779 , 1.48788121, 0.79782585, 0.49504429, 1.06631093, 1.22541398],
       [1.05912234, 0.22...0.62897697, 0.87648706],
       [0.48386851, 0.44236453, 0.37061368, 0.1690263 , 0.773672  , 0.77156898, 0.35141294]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_rdm_intermediates_real ____________________

self = <pyscf.cc.test.test_rccsd_t_lambda.KnownValues testMethod=test_rdm_intermediates_real>

    def test_rdm_intermediates_real(self):
        mycc = rccsd.RCCSD(mf)
        np.random.seed(12)
        nocc = 5
        nmo = 12
        nvir = nmo - nocc
        eri0 = np.random.random((nmo,nmo,nmo,nmo))
        eri0 = ao2mo.restore(1, ao2mo.restore(8, eri0, nmo), nmo)
        fock0 = np.random.random((nmo,nmo))
        fock0 = fock0 + fock0.T + np.diag(range(nmo))*2
        t1 = np.random.random((nocc,nvir))
        t2 = np.random.random((nocc,nocc,nvir,nvir))
        t2 = t2 + t2.transpose(1,0,3,2)
        l1 = np.random.random((nocc,nvir))
        l2 = np.random.random((nocc,nocc,nvir,nvir))
        l2 = l2 + l2.transpose(1,0,3,2)
    
        eris = rccsd._ChemistsERIs(mol)
        eris.oooo = eri0[:nocc,:nocc,:nocc,:nocc].copy()
        eris.ovoo = eri0[:nocc,nocc:,:nocc,:nocc].copy()
        eris.oovv = eri0[:nocc,:nocc,nocc:,nocc:].copy()
        eris.ovvo = eri0[:nocc,nocc:,nocc:,:nocc].copy()
        eris.ovov = eri0[:nocc,nocc:,:nocc,nocc:].copy()
        idx = np.tril_indices(nvir)
        eris.ovvv = eri0[:nocc,nocc:,nocc:,nocc:].copy()
        eris.vvvv = eri0[nocc:,nocc:,nocc:,nocc:].copy()
        eris.fock = fock0
        eris.mo_energy = fock0.diagonal()
    
        d1_ref = ccsd_t_rdm_slow._gamma1_intermediates(mycc, t1, t2, l1, l2, eris, for_grad=False)
        d1_ref = np.concatenate([d.ravel() for d in d1_ref])
        d1_g_ref = ccsd_t_rdm_slow._gamma1_intermediates(mycc, t1, t2, l1, l2, eris, for_grad=True)
        d1_g_ref = np.concatenate([d.ravel() for d in d1_g_ref])
>       d2_ref = ccsd_t_rdm_slow._gamma2_intermediates(mycc, t1, t2, l1, l2, eris, compress_vvvv=False)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_rccsd_t_lambda.py:136: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_rdm_slow.py:68: in _gamma2_intermediates
    ccsd_rdm._gamma2_intermediates(mycc, t1, t2, l1, l2)
pyscf/cc/ccsd_rdm.py:50: in _gamma2_intermediates
    _gamma2_outcore(mycc, t1, t2, l1, l2, f, compress_vvvv)
pyscf/cc/ccsd_rdm.py:128: in _gamma2_outcore
    gOvvO = lib.einsum('kiac,jc,kb->iabj', l2[:,:,p0:p1], t1, t1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kiac,jc,kb->iabj'
tensors = [array([[[[0.48970924, 1.30899123, 0.32955166, 0.44844013, 0.71494997, 0.43839417, 1.33172116],
         [1.30899123, ...0.62897697, 0.87648706],
       [0.48386851, 0.44236453, 0.37061368, 0.1690263 , 0.773672  , 0.77156898, 0.35141294]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'jc,kiac->aijk', ['kb', 'aijk']), ((1, 0), 'aijk,kb->iabj', ['iabj'])]
contraction = ((1, 0), 'jc,kiac->aijk', ['kb', 'aijk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_update_lambda_complex ____________________

self = <pyscf.cc.test.test_uccsd_lambda.KnownValues testMethod=test_update_lambda_complex>

        def test_update_lambda_complex(self):
            nocca, noccb = mol.nelec
            nmo = mol.nao_nr()
            nvira,nvirb = nmo-nocca, nmo-noccb
            numpy.random.seed(9)
            t1 = [numpy.random.random((nocca,nvira))-.9,
                  numpy.random.random((noccb,nvirb))-.9]
            l1 = [numpy.random.random((nocca,nvira))-.9,
                  numpy.random.random((noccb,nvirb))-.9]
            t2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
                  numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
                  numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
            t2[0] = t2[0] - t2[0].transpose(1,0,2,3)
            t2[0] = t2[0] - t2[0].transpose(0,1,3,2)
            t2[2] = t2[2] - t2[2].transpose(1,0,2,3)
            t2[2] = t2[2] - t2[2].transpose(0,1,3,2)
            l2 = [numpy.random.random((nocca,nocca,nvira,nvira))-.9,
                  numpy.random.random((nocca,noccb,nvira,nvirb))-.9,
                  numpy.random.random((noccb,noccb,nvirb,nvirb))-.9]
            l2[0] = l2[0] - l2[0].transpose(1,0,2,3)
            l2[0] = l2[0] - l2[0].transpose(0,1,3,2)
            l2[2] = l2[2] - l2[2].transpose(1,0,2,3)
            l2[2] = l2[2] - l2[2].transpose(0,1,3,2)
    
    #        eris = mycc.ao2mo()
    #        imds = make_intermediates(mycc, t1, t2, eris)
    #        l1new, l2new = update_lambda(mycc, t1, t2, l1, l2, eris, imds)
    #        print(lib.fp(l1new[0]) --104.55975252585894)
    #        print(lib.fp(l1new[1]) --241.12677819375281)
    #        print(lib.fp(l2new[0]) --0.4957533529669417)
    #        print(lib.fp(l2new[1]) - 15.46423057451851 )
    #        print(lib.fp(l2new[2]) - 5.8430776663704407)
    
            nocca, noccb = mol.nelec
            mo_a = mf.mo_coeff[0] + numpy.sin(mf.mo_coeff[0]) * .01j
            mo_b = mf.mo_coeff[1] + numpy.sin(mf.mo_coeff[1]) * .01j
            nao = mo_a.shape[0]
            eri = ao2mo.restore(1, mf._eri, nao)
>           eri0aa = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo_a.conj(), mo_a, mo_a.conj(), mo_a)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd_lambda.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 4.78044571,  0.59837845,  0.53797322,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0....460675j, -0.4505775 -0.00435485j,
        -0.51141953-0.00489416j, -1.00821767-0.00845883j, -0.61084956-0.00573564j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_update_lambda_real ______________________

self = <pyscf.cc.test.test_uccsd_lambda.KnownValues testMethod=test_update_lambda_real>

    def test_update_lambda_real(self):
        numpy.random.seed(21)
        eris = mycc.ao2mo()
        gcc1 = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
        eri1 = gcc1.ao2mo()
        orbspin = eri1.orbspin
    
        nocc = mol.nelectron
        nvir = mol.nao_nr()*2 - nocc
    
        t1r = numpy.random.random((nocc,nvir))*.1
        t2r = numpy.random.random((nocc,nocc,nvir,nvir))*.1
        t2r = t2r - t2r.transpose(1,0,2,3)
        t2r = t2r - t2r.transpose(0,1,3,2)
        l1r = numpy.random.random((nocc,nvir))*.1
        l2r = numpy.random.random((nocc,nocc,nvir,nvir))*.1
        l2r = l2r - l2r.transpose(1,0,2,3)
        l2r = l2r - l2r.transpose(0,1,3,2)
        t1r = addons.spin2spatial(t1r, orbspin)
        t2r = addons.spin2spatial(t2r, orbspin)
        t1r = addons.spatial2spin(t1r, orbspin)
        t2r = addons.spatial2spin(t2r, orbspin)
        l1r = addons.spin2spatial(l1r, orbspin)
        l2r = addons.spin2spatial(l2r, orbspin)
        l1r = addons.spatial2spin(l1r, orbspin)
        l2r = addons.spatial2spin(l2r, orbspin)
        imds = gccsd_lambda.make_intermediates(gcc1, t1r, t2r, eri1)
        l1ref, l2ref = gccsd_lambda.update_lambda(gcc1, t1r, t2r, l1r, l2r, eri1, imds)
    
        t1 = addons.spin2spatial(t1r, orbspin)
        t2 = addons.spin2spatial(t2r, orbspin)
        l1 = addons.spin2spatial(l1r, orbspin)
        l2 = addons.spin2spatial(l2r, orbspin)
>       imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/cc/test/test_uccsd_lambda.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd_lambda.py:90: in make_intermediates
    v5a += einsum('kc,kb,jc->bj', tmp, t1a, t1a)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.0021558 , -0.00479139,  0.00100601,  0.00736064, -0.00466649,  0.00567794, -0.0042061 ],
       [-0.000434...0.07158187, 0.07607078],
       [0.03119592, 0.00883349, 0.00882858, 0.02182589, 0.07777771, 0.08098333, 0.01956104]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_overlap ___________________________

self = <pyscf.ci.test.test_cisd.KnownValues testMethod=test_overlap>

    def test_overlap(self):
        numpy.random.seed(1)
        nmo = 6
        nocc = 3
        nvir = nmo - nocc
        c2 = numpy.random.rand(nocc,nocc,nvir,nvir)
        cibra = cisd.amplitudes_to_cisdvec(numpy.random.rand(1),
                                           numpy.random.rand(nocc,nvir),
                                           c2+c2.transpose(1,0,3,2))
        c2 = numpy.random.rand(nocc,nocc,nvir,nvir)
        ciket = cisd.amplitudes_to_cisdvec(numpy.random.rand(1),
                                           numpy.random.rand(nocc,nvir),
                                           c2+c2.transpose(1,0,3,2))
        fcibra = cisd.to_fcivec(cibra, nmo, nocc*2)
        fciket = cisd.to_fcivec(ciket, nmo, nocc*2)
        s_mo = numpy.random.random((nmo,nmo))
        s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc*2, s_mo)
>       s1 = cisd.overlap(cibra, ciket, nmo, nocc, s_mo)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ci/test/test_cisd.py:390: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ci/cisd.py:485: in overlap
    ovlp = lib.einsum('ab,ap,bq,pq->', bra_mat, trans, trans, ket_mat)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ab,ap,bq,pq->'
tensors = [array([[ 0.62367221,  0.75094243,  0.34889834,  0.26992789,  0.89588622,  0.42809119,  0.96484005,  0.6634415 ,  0.62... 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,ab->bp', ['bq', 'pq', 'bp']), ((1, 0), 'pq,bq->bp', ['bp', 'bp']), ((1, 0), 'bp,bp->', [''])]
contraction = ((1, 0), 'ap,ab->bp', ['bq', 'pq', 'bp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_overlap ___________________________

self = <pyscf.ci.test.test_ucisd.KnownValues testMethod=test_overlap>

    def test_overlap(self):
        nmo = 8
        nocc = nocca, noccb = (4,3)
        numpy.random.seed(2)
        nvira, nvirb = nmo-nocca, nmo-noccb
        cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1)[0],
                                            (numpy.random.rand(nocca,nvira),
                                             numpy.random.rand(noccb,nvirb)),
                                            (numpy.random.rand(nocca,nocca,nvira,nvira),
                                             numpy.random.rand(nocca,noccb,nvira,nvirb),
                                             numpy.random.rand(noccb,noccb,nvirb,nvirb)))
        ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1)[0],
                                            (numpy.random.rand(nocca,nvira),
                                             numpy.random.rand(noccb,nvirb)),
                                            (numpy.random.rand(nocca,nocca,nvira,nvira),
                                             numpy.random.rand(nocca,noccb,nvira,nvirb),
                                             numpy.random.rand(noccb,noccb,nvirb,nvirb)))
        fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
        fciket = ucisd.to_fcivec(ciket, nmo, nocc)
        s_mo = numpy.random.random((nmo,nmo))
        s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
>       s1 = ucisd.overlap(cibra, ciket, nmo, nocc, (s_mo, s_mo))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/ci/test/test_ucisd.py:325: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ci/ucisd.py:593: in overlap
    c_s = lib.einsum('ab,ap,bq->pq', bra_mat, trans_a, trans_b)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ab,ap,bq->pq'
tensors = [array([[0.4359949 , 0.49423684, 0.84656149, 0.07964548, 0.50524609, 0.0652865 , 0.42812233, 0.09653092, 0.12715997, 0...99, -0.0825945 , -0.07745024, -0.09181332, -0.05314351, -0.01496372, -0.14426636,  0.13831275]],
      shape=(46, 46))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,ab->bp', ['bq', 'bp']), ((1, 0), 'bp,bq->pq', ['pq'])]
contraction = ((1, 0), 'ap,ab->bp', ['bq', 'bp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_with_df_s0 __________________________

self = <pyscf.ci.test.test_ucisd.KnownValues testMethod=test_with_df_s0>

    def test_with_df_s0(self):
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.build()
        rhf = scf.RHF(mol).density_fit(auxbasis='weigend')
        rhf.conv_tol_grad = 1e-8
        rhf.kernel()
        mf = scf.addons.convert_to_uhf(rhf)
        myci = ci.UCISD(mf)
>       myci.kernel()

pyscf/ci/test/test_ucisd.py:361: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ci/cisd.py:965: in kernel
    return self.cisd(ci0, eris)
           ^^^^^^^^^^^^^^^^^^^^
pyscf/ci/cisd.py:969: in cisd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ci/ucisd.py:946: in ao2mo
    return uccsd._make_df_eris_outcore(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:988: in _make_df_eris_outcore
    Lpq = einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...   , -0.99238945,  1.38533144, -0.48588491,  0.        , -0.54183037,
         0.09036684, -0.91008414, -0.61366478]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_with_df_s2 __________________________

self = <pyscf.ci.test.test_ucisd.KnownValues testMethod=test_with_df_s2>

    def test_with_df_s2(self):
        mol = gto.Mole()
        mol.atom = [
            [8 , (0. , 0.     , 0.)],
            [1 , (0. , -0.757 , 0.587)],
            [1 , (0. , 0.757  , 0.587)]]
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).density_fit(auxbasis='weigend')
        mf.conv_tol_grad = 1e-8
        mf.kernel()
        myci = ci.UCISD(mf)
>       myci.kernel()

pyscf/ci/test/test_ucisd.py:377: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/ci/cisd.py:965: in kernel
    return self.cisd(ci0, eris)
           ^^^^^^^^^^^^^^^^^^^^
pyscf/ci/cisd.py:969: in cisd
    eris = self.ao2mo(self.mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ci/ucisd.py:946: in ao2mo
    return uccsd._make_df_eris_outcore(self, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:988: in _make_df_eris_outcore
    Lpq = einsum('Lab,ap,bq->Lpq', eri1, moa, moa)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'Lab,ap,bq->Lpq'
tensors = [array([[[ 2.18498097,  0.26658448,  0.24233725,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...678, -0.91139924, -1.32075378,  0.        , -0.47874843, -0.45168617,
        -0.50742628, -1.00854356, -0.61288189]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ap,Lab->bpL', ['bq', 'bpL']), ((1, 0), 'bpL,bq->Lpq', ['Lpq'])]
contraction = ((1, 0), 'ap,Lab->bpL', ['bq', 'bpL'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casscf_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_casscf_grad>

    def test_casscf_grad(self):
>       gref = mcscf.CASSCF (mol.RHF.run (), 8, 6).run ().nuc_grad_method().kernel()
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:169: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.008852  , -0.03815532,  0.04362963,  0.01051954, -0.01894301,  0.00609745,  0.        , -0.        , -0. ...7 ],
       [ 0.13279544,  0.07453633,  0.        , -0.16729823, -0.33261575,  0.10727509,  0.        ,  0.11305205]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rhf_grad ___________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_rhf_grad>

    def test_rhf_grad(self):
        gref = scf.RHF(mol).run().nuc_grad_method().kernel()
>       g1 = scf.RHF(mol).density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:543: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...671,  0.00078095,  0.        ,
        -0.00647602, -0.        , -0.00251434, -0.00076189, -0.        ,  0.00144139]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_gga_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_rks_gga_grad>

    def test_rks_gga_grad(self):
        gref = mol.RKS(xc='b3lyp').run().nuc_grad_method().kernel()
>       g1 = mol.RKS(xc='b3lyp').density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:84: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rks.py:81: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...452,  0.00070668,  0.        ,
        -0.00681898,  0.        , -0.00327828, -0.00095381,  0.        ,  0.00184336]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_lda_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_rks_lda_grad>

    def test_rks_lda_grad(self):
        gref = mol.RKS(xc='lda,').run().nuc_grad_method().kernel()
>       g1 = mol.RKS(xc='lda,').density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rks.py:75: in get_veff
    vj = ks_grad.get_j(mol, dm)
         ^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...176,  0.00071651, -0.        ,
        -0.00658905,  0.        , -0.00343895, -0.00094359,  0.        ,  0.00201178]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_mgga_grad ________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_rks_mgga_grad>

    def test_rks_mgga_grad(self):
        gref = mol.RKS(xc='m06').run().nuc_grad_method().kernel()
>       g1 = mol.RKS(xc='m06').density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rks.py:81: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...283,  0.00073107,  0.        ,
        -0.00679221,  0.        , -0.00307167, -0.00092561,  0.        ,  0.00169665]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_rsh_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_rks_rsh_grad>

    def test_rks_rsh_grad(self):
        gref = mol.RKS(xc='wb97').run().nuc_grad_method().kernel()
>       g1 = mol.RKS(xc='wb97').density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:89: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rks.py:81: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...575,  0.00075868,  0.        ,
        -0.00679609,  0.        , -0.00303917, -0.00091082,  0.        ,  0.00171378]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_sacasscf_grad ________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_sacasscf_grad>

    def test_sacasscf_grad(self):
        mf = mol.RHF.run ()
        mc = mcscf.CASSCF (mf,8,6).state_average_([.5,.5]).run()
>       gref = mc.nuc_grad_method ().kernel (state=1)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:176: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:643: in get_ham_response
    return fcasscf_grad.kernel (mo_coeff=mo, ci=ci[state], atmlst=atmlst, verbose=verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.03059944, -0.13969778,  0.16338311, -0.3718117 ,  0.82176929,  2.09293518,  0.        , -0.        , -0. ...61],
       [ 0.11839095,  0.06181947,  0.        , -0.97344131,  0.31439504, -0.01976078,  0.        , -0.63255798]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_uhf_grad ___________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_uhf_grad>

    def test_uhf_grad(self):
        mol = gto.Mole()
        mol.atom = [
            ['O' , (0. , 0.     , 0.)],
            [1   , (0. , -0.757 , 0.587)],
            [1   , (0. , 0.757  , 0.587)] ]
        mol.symmetry = True
        mol.verbose = 0
        mol.basis = '631g'
        mol.spin = 2
        mol.build()
        mf = scf.UHF(mol).density_fit().run(conv_tol=1e-12)
>       g1 = mf.nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:109: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uhf.py:48: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...67 ,  0.00051602, -0.        ,
        -0.00325755,  0.        , -0.00048594, -0.00031893,  0.        ,  0.00005853]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_uks_gga_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_uks_gga_grad>

    def test_uks_gga_grad(self):
        gref = mol.UKS.run(xc='b3lyp').nuc_grad_method().kernel()
>       g1 = mol.UKS.density_fit().run(xc='b3lyp').nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:150: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uks.py:83: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...726,  0.00035334,  0.        ,
        -0.00340949,  0.        , -0.00163914, -0.0004769 ,  0.        ,  0.00092168]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_uks_lda_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_uks_lda_grad>

    def test_uks_lda_grad(self):
        mol = gto.Mole()
        mol.atom = [
            ['O' , (0. , 0.     , 0.)],
            [1   , (0. , -0.757 , 0.587)],
            [1   , (0. ,  0.757 , 0.587)] ]
        mol.basis = '631g'
        mol.charge = 1
        mol.spin = 1
        mol.build()
        mf = mol.UKS().density_fit().run(conv_tol=1e-12)
        gref = mol.UKS.run().nuc_grad_method().kernel()
>       g1 = mf.nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:138: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uks.py:77: in get_veff
    vj = ks_grad.get_j(mol, dm)
         ^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...312,  0.00049827, -0.        ,
        -0.00354548, -0.        , -0.0009129 , -0.00043953, -0.        ,  0.0002734 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_uks_rsh_grad _________________________

self = <pyscf.df.test.test_df_grad.KnownValues testMethod=test_uks_rsh_grad>

    def test_uks_rsh_grad(self):
        mol = gto.Mole()
        mol.atom = [
            ['O' , (0. , 0.     , 0.)],
            [1   , (0. , -0.757 , 0.587)],
            [1   , (0. ,  0.757 , 0.587)] ]
        mol.basis = '631g'
        mol.charge = 1
        mol.spin = 1
        mol.verbose = 0
        mol.build()
        gref = mol.UKS(xc='camb3lyp').run().nuc_grad_method().kernel()
>       g1 = mol.UKS(xc='camb3lyp').density_fit().run().nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_grad.py:165: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uks.py:83: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...881,  0.0005222 , -0.        ,
        -0.0035888 ,  0.        , -0.00089639, -0.00042522,  0.        ,  0.00027291]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rhf_hess ___________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_rhf_hess>

    def test_rhf_hess(self):
        href = scf.RHF(mol).run().Hessian().kernel()
>       h1 = scf.RHF(mol).density_fit().run().Hessian().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:48: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rhf.py:55: in partial_hess_elec
    e1, ej, ek = _partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:257: in _partial_hess_ejk
    _ej -= lib.einsum('yqp,q,px->xy', int2c_ip1[:,q0:q1], rhoj0_P[q0:q1], rhoj1_P)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yqp,q,px->xy'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...   0.00059031],
       [  0.00134601,  -0.        ,  -0.        ],
       [ -0.        ,   0.03413229,   0.02027776]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'q,yqp->yp', ['px', 'yp']), ((1, 0), 'yp,px->xy', ['xy'])]
contraction = ((1, 0), 'q,yqp->yp', ['px', 'yp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_gga_hess _________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_rks_gga_hess>

    def test_rks_gga_hess(self):
        href = mol.RKS.run(xc='b3lyp').Hessian().kernel()
        df_h = mol.RKS.density_fit().run(xc='b3lyp').Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:62: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0....45,  0.37844824,  0.20086825,  0.        ],
       [ 0.00436809,  0.00006853,  0.21142618,  0.14641878,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_lda_hess _________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_rks_lda_hess>

    def test_rks_lda_hess(self):
        href = mol.RKS.run(xc='lda,vwn').Hessian().kernel()
        df_h = mol.RKS.density_fit().run(xc='lda,vwn').Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:55: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:189: in _partial_hess_ejk
    int2c_ip_ip  = lib.einsum('xpq,qr,ysr->xyps', int2c_ip1, int2c_inv, int2c_ip1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,qr,ysr->xyps'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ....        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]],
      shape=(3, 116, 116))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'qr,xpq->xpr', ['ysr', 'xpr']), ((1, 0), 'xpr,ysr->xyps', ['xyps'])]
contraction = ((1, 0), 'qr,xpq->xpr', ['ysr', 'xpr'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_mgga_hess ________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_rks_mgga_hess>

    def test_rks_mgga_hess(self):
        href = mol.RKS.run(xc='m06').Hessian().kernel()
        df_h = mol.RKS.density_fit().run(xc='m06').Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:69: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0....9 ,  0.378042  ,  0.20107541,  0.        ],
       [ 0.00468398, -0.00842   ,  0.19328086,  0.13724835,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_rks_rsh_hess _________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_rks_rsh_hess>

    def test_rks_rsh_hess(self):
        href = mol.RKS.run(xc='camb3lyp').Hessian().kernel()
        df_h = mol.RKS.density_fit().run(xc='camb3lyp').Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:76: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0....2 ,  0.3754687 ,  0.19773145, -0.        ],
       [ 0.00439206,  0.0051357 ,  0.21164048,  0.1405475 ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_uhf_hess ___________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_uhf_hess>

    def test_uhf_hess(self):
        href = scf.UHF(mol).run().Hessian().kernel()
        df_h = scf.UHF(mol).density_fit().run().Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/uhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/uhf.py:45: in partial_hess_elec
    e1, ej, ek = _partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/uhf.py:193: in _partial_hess_ejk
    wka_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocca, mocca)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0....79,  0.26316255,  0.14402504, -0.        ],
       [ 0.00198102, -0.00830414,  0.12389938,  0.08054158, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_uks_hess ___________________________

self = <pyscf.df.test.test_df_hessian.KnownValues testMethod=test_uks_hess>

    def test_uks_hess(self):
        href = mol.UKS.run(xc='camb3lyp').Hessian().kernel()
        df_h = mol.UKS.density_fit().run(xc='camb3lyp').Hessian()
        df_h.auxbasis_response = 2
>       h1 = df_h.kernel()
             ^^^^^^^^^^^^^

pyscf/df/test/test_df_hessian.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/uhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/uks.py:60: in partial_hess_elec
    de2, ej, ek = df_uhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/uhf.py:193: in _partial_hess_ejk
    wka_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocca, mocca)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0....32,  0.26549731,  0.13981819, -0.        ],
       [ 0.00310565,  0.0036318 ,  0.14965338,  0.09938483, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rsh_omega __________________________

self = <pyscf.dft.test.test_numint.KnownValues testMethod=test_rsh_omega>

    def test_rsh_omega(self):
        rho0 = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
        ni = dft.numint.NumInt()
        ni.omega = 0.4
        omega = 0.2
        exc, vxc, fxc, kxc = ni.eval_xc('ITYH,', rho0, 0, 0, 1, omega)
>       self.assertAlmostEqual(float(exc), -0.6359945579326314, 7)
                               ^^^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/dft/test/test_numint.py:554: TypeError
_________________________ KnownValues.test_contract_2e _________________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_contract_2e>

    def test_contract_2e(self):
        mol = gto.M(
            atom = 'Li 0 0 0; Li 0 0 2.',
            basis = {'Li': [[0, [4.5, 1]], [2, [0.5, 1]]]},
            spin=0,
            symmetry = True,
        )
        mf = mol.RHF().run()
        norb = mf.mo_coeff.shape[1]
        nelec = mol.nelec
        h1e = mf.mo_coeff.T.dot(scf.hf.get_hcore(mol)).dot(mf.mo_coeff)
        eri = ao2mo.restore(1, ao2mo.kernel(mol, mf.mo_coeff), norb)
        orbsym = mf.orbsym
    
        degen_mapping = direct_spin1_cyl_sym.map_degeneracy(h1e.diagonal(), orbsym)
        orbsym = lib.tag_array(orbsym, degen_mapping=degen_mapping)
        u = direct_spin1_cyl_sym._cyl_sym_orbital_rotation(orbsym, degen_mapping)
    
        mo = mf.mo_coeff.dot(u.conj().T)
        h1e = mo.conj().T.dot(mf.get_hcore()).dot(mo)
        eri = mol.intor('int2e_sph').reshape([norb]*4)
>       eri = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo.conj(), mo, mo.conj(), mo)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/fci/test/test_spin1_cyl_sym.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.39365368,  0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.... 0.50718336+0.j        ,  0.        +0.j        ,
                  0.        +0.j        ,  0.        +0.j        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_contract_2e_1 ________________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_contract_2e_1>

    def test_contract_2e_1(self):
        mol = gto.M(
            atom = 'Li 0 0 0; Li 0 0 2.',
            basis = {'Li': [[0, [4.5, 1]], [1, [0.5, 1]]]},
            spin=0,
            symmetry = True,
        )
        mf = mol.RHF().run()
        norb = mf.mo_coeff.shape[1]
        nelec = mol.nelec
        h1e = mf.mo_coeff.T.dot(scf.hf.get_hcore(mol)).dot(mf.mo_coeff)
        eri = ao2mo.restore(1, ao2mo.kernel(mol, mf.mo_coeff), norb)
        orbsym = mf.orbsym
    
        degen_mapping = direct_spin1_cyl_sym.map_degeneracy(h1e.diagonal(), orbsym)
        orbsym = lib.tag_array(orbsym, degen_mapping=degen_mapping)
        u = direct_spin1_cyl_sym._cyl_sym_orbital_rotation(orbsym, degen_mapping)
    
        mo = mf.mo_coeff.dot(u.conj().T)
        h1e = mo.conj().T.dot(mf.get_hcore()).dot(mo)
        eri = mol.intor('int2e_sph').reshape([norb]*4)
>       eri = lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri, mo.conj(), mo, mo.conj(), mo)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/fci/test/test_spin1_cyl_sym.py:109: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.39365368,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.00646128],
  ... 0.        +0.j        ,
                  0.        +0.j        ,  0.        +0.j        ,  0.77690879+0.j        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_linearmole_a2 ________________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_linearmole_a2>

    def test_linearmole_a2(self):
        mol = gto.M(
            atom = 'H 0 0 0; H 0 0 1.2',
            basis = [[0, [3, 1]], [1, [1, 1]]],
            symmetry = True)
        mf = mol.RHF().run()
    
        mc = mcscf.CASCI(mf, mf.mo_energy.size, mol.nelec)
        mc.fcisolver.wfnsym = 'A2g'
        mc.run()
        self.assertAlmostEqual(mc.e_tot, 2.6561956585409616, 8)
        mc.fcisolver = direct_spin1_cyl_sym.FCI(mol)
        mc.fcisolver.wfnsym = 'A2g'
>       mc.run()

pyscf/fci/test/test_spin1_cyl_sym.py:202: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcscf/casci_symm.py:59: in kernel
    return casci.CASCI.kernel(self, mo_coeff, ci0, verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcscf/casci.py:1153: in kernel
    kernel(self, mo_coeff, ci0=ci0, verbose=log)
pyscf/mcscf/casci.py:608: in kernel
    e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
pyscf/fci/direct_spin1_cyl_sym.py:568: in kernel
    eri = lib.einsum('pqrs,ip,jq,kr,ls->ijkl', eri, u, u.conj(), u, u.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,ip,jq,kr,ls->ijkl'
tensors = [array([[[[ 0.84704311,  0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.05604313, -0.        ],
  ...       ,  0.        -0.j        ,
         0.        -0.j        ,  0.        -0.j        ,  1.        -0.j        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs']), ((3, 0), 'iqrs,jq->ijrs', ['kr', 'ls', 'ijrs']), ((2, 0), 'ijrs,kr->ijks', ['ls', 'ijks']), ((1, 0), 'ijks,ls->ijkl', ['ijkl'])]
contraction = ((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_spin1_cyl_sym ________________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_spin1_cyl_sym>

    def test_spin1_cyl_sym(self):
        mol = gto.M(
            atom = 'N 0 0 0; N 0 0 1.5',
            basis = 'cc-pVDZ',
            spin = 0,
            symmetry = True,
        )
        mc = mol.RHF().run().CASCI(12, 6)
        mc.fcisolver.wfnsym = 'E1ux'
        mc.run()
        e1 = mc.e_tot
        ci1 = mc.ci
        self.assertAlmostEqual(e1, -108.683383569227, 7)
    
        mc.fcisolver = direct_spin1_cyl_sym.FCI(mol)
        mc.fcisolver.wfnsym = 'E1ux'
        mc.fcisolver.davidson_only = True
>       mc.run()

pyscf/fci/test/test_spin1_cyl_sym.py:163: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcscf/casci_symm.py:59: in kernel
    return casci.CASCI.kernel(self, mo_coeff, ci0, verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcscf/casci.py:1153: in kernel
    kernel(self, mo_coeff, ci0=ci0, verbose=log)
pyscf/mcscf/casci.py:608: in kernel
    e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
pyscf/fci/direct_spin1_cyl_sym.py:568: in kernel
    eri = lib.einsum('pqrs,ip,jq,kr,ls->ijkl', eri, u, u.conj(), u, u.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,ip,jq,kr,ls->ijkl'
tensors = [array([[[[ 0.5308804 ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0....       ,  0.        -0.j        ,  0.        -0.j        ,
         0.70710678-0.j        ,  0.        -0.70710678j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs']), ((3, 0), 'iqrs,jq->ijrs', ['kr', 'ls', 'ijrs']), ((2, 0), 'ijrs,kr->ijks', ['ls', 'ijks']), ((1, 0), 'ijks,ls->ijkl', ['ijkl'])]
contraction = ((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_triplet_degeneracy ______________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_triplet_degeneracy>

    def test_triplet_degeneracy(self):
        mol = gto.M(atom='O; O 1 1.2', basis='631g', spin=2, symmetry=1)
        mf = mol.RHF().run()
    
        def casci(nelec):
            norb = 4
            mc = mcscf.CASCI(mf, norb, nelec)
            mc.fcisolver = direct_spin1_cyl_sym.FCI(mol)
            mc.fcisolver.wfnsym = 'A2g'
            mc.kernel()
            return mc.e_tot
>       self.assertAlmostEqual(casci((4, 2)), -149.56827649707, 9)
                               ^^^^^^^^^^^^^

pyscf/fci/test/test_spin1_cyl_sym.py:235: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/fci/test/test_spin1_cyl_sym.py:233: in casci
    mc.kernel()
pyscf/mcscf/casci_symm.py:59: in kernel
    return casci.CASCI.kernel(self, mo_coeff, ci0, verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcscf/casci.py:1153: in kernel
    kernel(self, mo_coeff, ci0=ci0, verbose=log)
pyscf/mcscf/casci.py:608: in kernel
    e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
pyscf/fci/direct_spin1_cyl_sym.py:568: in kernel
    eri = lib.einsum('pqrs,ip,jq,kr,ls->ijkl', eri, u, u.conj(), u, u.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,ip,jq,kr,ls->ijkl'
tensors = [array([[[[ 0.59084219,  0.        , -0.        ,  0.        ],
         [ 0.        ,  0.54708788, -0.        , -0.  ...10678j],
       [ 0.        -0.j        ,  0.        -0.j        ,  0.70710678-0.j        ,  0.        -0.70710678j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs']), ((3, 0), 'iqrs,jq->ijrs', ['kr', 'ls', 'ijrs']), ((2, 0), 'ijrs,kr->ijks', ['ls', 'ijks']), ((1, 0), 'ijks,ls->ijkl', ['ijkl'])]
contraction = ((1, 0), 'ip,pqrs->iqrs', ['jq', 'kr', 'ls', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_wrong_initial_guess _____________________

self = <pyscf.fci.test.test_spin1_cyl_sym.KnownValues testMethod=test_wrong_initial_guess>

    def test_wrong_initial_guess(self):
        mol = gto.M(
            atom = 'H 0 0 0; H 0 0 1.2',
            basis = [[0, [3, 1]], [1, [1, 1]]],
            spin = 1,
            charge = 1,
            symmetry = True)
        mf = mol.RHF().run()
        mc = mcscf.CASCI(mf, mf.mo_energy.size, mol.nelec)
        mc.fcisolver.wfnsym = 'A2g'
        self.assertRaises(RuntimeError, mc.run)
    
        mc.fcisolver = direct_spin1_cyl_sym.FCI(mol)
        mc.fcisolver.wfnsym = 'A2g'
>       self.assertRaises(RuntimeError, mc.run)

pyscf/fci/test/test_spin1_cyl_sym.py:187: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcscf/casci_symm.py:59: in kernel
    return casci.CASCI.kernel(self, mo_coeff, ci0, verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcscf/casci.py:1153: in kernel
    kernel(self, mo_coeff, ci0=ci0, verbose=log)
pyscf/mcscf/casci.py:608: in kernel
    e_tot, fcivec = casci.fcisolver.kernel(h1eff, eri_cas, ncas, nelecas,
pyscf/fci/direct_spin1_cyl_sym.py:568: in kernel
    eri = lib.einsum('pqrs,ip,jq,kr,ls->ijkl', eri, u, u.conj(), u, u.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_spin_squre __________________________

self = <pyscf.fci.test.test_spin_op.KnownValues testMethod=test_spin_squre>

    def test_spin_squre(self):
        ss = fci.spin_op.spin_square(ci0, norb, nelec)
        self.assertAlmostEqual(ss[0], 6, 9)
        ss = fci.spin_op.spin_square0(ci0, norb, nelec)
        self.assertAlmostEqual(ss[0], 6, 9)
    
        numpy.random.seed(1)
        u,w,v = numpy.linalg.svd(numpy.random.random((norb,6)))
        u = u[:,:6]
        h1a = h1[:6,:6]
        h1b = reduce(numpy.dot, (v.T, h1a, v))
        h2aa = ao2mo.restore(1, h2, norb)[:6,:6,:6,:6]
>       h2ab = lib.einsum('klpq,pi,qj->klij', h2aa, v, v)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/fci/test/test_spin_op.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klpq,pi,qj->klij'
tensors = [array([[[[ 0.35131384,  0.        ,  0.00046601,  0.        ,  0.        ,  0.        ],
         [ 0.        ,  0.35...81, -0.42331614, -0.24256982],
       [ 0.73016047, -0.14767356,  0.18756431,  0.23217458, -0.08446492, -0.5906255 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,klpq->iklq', ['qj', 'iklq']), ((1, 0), 'iklq,qj->klij', ['klij'])]
contraction = ((1, 0), 'pi,klpq->iklq', ['qj', 'iklq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casci_grad __________________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_casci_grad>

    def test_casci_grad(self):
        mc = mcscf.CASCI(mf, 4, 4).run()
>       g1 = casci_grad.Gradients(mc).kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:317: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00725847, -0.07458158,  0.1924222 , -0.01117946,  0.10011791,  0.93082823, -0.01117946,  0.10011791,  0.3...   [-0.        ,  0.48701357,  0.55056359, -0.        ],
       [-0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_casci_grad_excited_state ___________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_casci_grad_excited_state>

    def test_casci_grad_excited_state(self):
        mc = mcscf.CASCI(mf, 4, 4)
        mc.fcisolver.nroots = 3
        g_scan = mc.nuc_grad_method().as_scanner(state=2)
>       g1 = g_scan(mol, atmlst=range(4))[1]
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:333: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00727796, -0.07477354,  0.19289715, -0.01099877,  0.09934205,  0.9367722 , -0.01099877,  0.09934205,  0.3...   [-0.        ,  0.48701357,  0.55056359,  0.        ],
       [ 0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_casci_grad_with_ccsd_solver _________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_casci_grad_with_ccsd_solver>

    def test_casci_grad_with_ccsd_solver(self):
        mol = gto.Mole()
        mol.atom = 'N 0 0 0; N 0 0 1.2; H 1 1 0; H 1 1 1.2'
        mol.verbose = 0
        mol.build()
        mf = scf.RHF(mol).run(conv_tol=1e-14)
        mc = mcscf.CASCI(mf, 4, 4).run()
>       g1 = mc.nuc_grad_method().kernel(atmlst=range(mol.natm))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:352: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00725847, -0.07458158,  0.1924222 , -0.01117946,  0.10011791,  0.93082823, -0.01117946,  0.10011791,  0.3...   [ 0.        ,  0.48701357,  0.55056359, -0.        ],
       [ 0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_scanner>

    def test_scanner(self):
        mc = mcscf.CASCI(mf, 4, 4)
        gs = mc.nuc_grad_method().as_scanner().as_scanner()
>       e, g1 = gs(mol.atom)
                ^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:361: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00725847, -0.07458158,  0.1924222 , -0.01117946,  0.10011791,  0.93082823, -0.01117946,  0.10011791,  0.3...   [-0.        ,  0.48701357,  0.55056359,  0.        ],
       [-0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_small_mem __________________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_small_mem>

    def test_small_mem(self):
        mol = gto.M(atom="""
            H                 -0.00021900   -0.20486000   -2.17721200
            H                 -0.00035900   -1.27718700   -2.17669400
            """, basis='6-31G')
        casci = mol.CASCI(2, 2).run()
        grad = casci.nuc_grad_method()
        grad.max_memory = 0
>       nuc_grad = grad.kernel()
                   ^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:468: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.15083571,  0.37643028,  0.23485778,  0.30167142,  0.37643028,  0.15083571,  0.37643028,  0.46971555,  0.3...38, 0.17778096],
       [0.34647018, 1.1364926 ]]), array([[0.27766138, 0.17778096],
       [0.34647018, 1.1364926 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_state_average_mix_scanner __________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_state_average_mix_scanner>

    def test_state_average_mix_scanner(self):
        mc = mcscf.CASCI(mf, 4, 4)
        mc = mcscf.addons.state_average_mix_(mc, [mc.fcisolver, mc.fcisolver], (.5, .5))
        gs = mc.nuc_grad_method().as_scanner()
>       e, de = gs(mol)
                ^^^^^^^

pyscf/grad/test/test_casci.py:398: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00725847, -0.07458158,  0.1924222 , -0.01117946,  0.10011791,  0.93082823, -0.01117946,  0.10011791,  0.3...   [-0.        ,  0.48701357,  0.55056359, -0.        ],
       [-0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_state_average_scanner ____________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_state_average_scanner>

    def test_state_average_scanner(self):
        mc = mcscf.CASCI(mf, 4, 4)
        gs = mc.state_average_([0.5, 0.5]).nuc_grad_method().as_scanner()
>       e, de = gs(mol)
                ^^^^^^^

pyscf/grad/test/test_casci.py:381: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00669767, -0.06759699,  0.17140392,  0.02078495, -0.06181348,  0.94790897,  0.02078495, -0.06181348,  0.3...   [-0.        ,  0.48701357,  0.55056359, -0.        ],
       [-0.        , -0.48701357,  0.55056359,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_state_specific_scanner ____________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_state_specific_scanner>

    def test_state_specific_scanner(self):
        mc = mcscf.CASCI(mf, 4, 4)
        gs = mc.state_specific_(2).nuc_grad_method().as_scanner()
>       e, de = gs(mol)
                ^^^^^^^

pyscf/grad/test/test_casci.py:368: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00727796, -0.07477354,  0.19289715, -0.01099877,  0.09934205,  0.9367722 , -0.01099877,  0.09934205,  0.3...   [-0.        ,  0.48701357,  0.55056359,  0.        ],
       [-0.        , -0.48701357,  0.55056359, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_symmetrize __________________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_symmetrize>

    def test_symmetrize(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry=True)
>       g = mol.RHF.run().CASCI(4, 4).run().Gradients().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:456: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...600031,  0.        ,  0.        , -0.59331315],
                [ 0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_qmmm_scanner ______________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_with_qmmm_scanner>

    def test_with_qmmm_scanner(self):
        from pyscf import qmmm
        mol = gto.Mole()
        mol.atom = ''' O                  0.00000000    0.00000000   -0.11081188
                       H                 -0.00000000   -0.84695236    0.59109389
                       H                 -0.00000000    0.89830571    0.52404783 '''
        mol.verbose = 0
        mol.basis = '6-31g'
        mol.build()
    
        coords = [(0.5,0.6,0.1)]
        #coords = [(0.0,0.0,0.0)]
        charges = [-0.1]
        mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
        mc = mcscf.CASCI(mf, 4, 4).as_scanner()
>       e_tot, g = mc.nuc_grad_method().as_scanner()(mol)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casci.py:436: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00933381, -0.045751  ,  0.05611084, -0.07757045,  0.18960251,  0.16255614, -0.0150834 ,  0.05324918, -0.0...   [ 0.14762369,  0.02364948, -0.08361564,  0.07720054],
       [ 0.12315552,  0.02428778, -0.83001969,  1.16474121]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_x2c_scanner _______________________

self = <pyscf.grad.test.test_casci.KnownValues testMethod=test_with_x2c_scanner>

    def test_with_x2c_scanner(self):
        with lib.light_speed(20.):
            mcs = mcscf.CASCI(mf, 4, 4).as_scanner().x2c()
            gscan = mcs.nuc_grad_method().as_scanner()
>           g1 = gscan(mol)[1]
                 ^^^^^^^^^^

pyscf/grad/test/test_casci.py:414: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:144: in grad_elec
    h1ao = hcore_deriv(ia)
           ^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[-0.41141982,  0.41057717,  0.0388342 ,  0.0385504 ,  0.00056849, -0.00048345,  0.00000664,  0.00003217, -0.00...74,  0.28413821,  0.40621792,  0.74651575, -0.04599084, -0.07509461, -0.01135018, -0.01824541]],
      shape=(72, 72))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casscf_grad _________________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_casscf_grad>

    def test_casscf_grad(self):
        mc = mcscf.CASSCF(mf, 4, 4).run()
>       g1 = casscf_grad.Gradients(mc).kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casscf.py:102: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00517845, -0.05457635,  0.14400424, -0.01511682,  0.10156009,  0.97274714, -0.01511682,  0.10156009,  0.4...   [-0.        , -0.44766582,  0.566959  , -0.        ],
       [-0.        ,  0.44766582,  0.566959  ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_df_casscf_grad ________________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_df_casscf_grad>

    def test_df_casscf_grad(self):
        mc = mcscf.CASSCF(mf_df, 4, 4).run()
>       g1 = dfcasscf_grad.Gradients(mc).kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casscf.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/df/grad/casscf.py:210: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/casscf.py:97: in grad_elec
    vj, vk = mc_grad.get_jk(mol, (dm_core, dm_cas))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/casscf.py:194: in get_jk
    vj, vk = dfrhf_grad.get_jk(self, mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...-0.00196647, -0.00117573, -0.00196647,  0.        , -0.00266471, -0.00129546, -0.00100194, -0.00129546,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_df_state_average_scanner ___________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_df_state_average_scanner>

    def test_df_state_average_scanner(self):
        mc = mcscf.CASSCF(mf_df, 4, 4)
        mc.conv_tol = 1e-10 # B/c high sensitivity in the numerical test
        mc.fcisolver.conv_tol = 1e-10
        gs = mc.state_average_([0.5, 0.5]).nuc_grad_method().as_scanner()
>       e_avg, de_avg = gs(mol)
                        ^^^^^^^

pyscf/grad/test/test_casscf.py:194: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:390: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/sacasscf.py:367: in kernel
    return sacasscf_grad.Gradients.kernel (self, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:578: in kernel
    return casscf_grad.Gradients (self.base).kernel (
pyscf/df/grad/casscf.py:210: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/casscf.py:97: in grad_elec
    vj, vk = mc_grad.get_jk(mol, (dm_core, dm_cas))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/casscf.py:194: in get_jk
    vj, vk = dfrhf_grad.get_jk(self, mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...-0.00188678, -0.00334228, -0.00188678, -0.        , -0.00247609, -0.00151106, -0.00228089, -0.00151106,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_scanner>

    def test_scanner(self):
        mc = mcscf.CASSCF(mf, 4, 4)
        gs = mc.nuc_grad_method().as_scanner().as_scanner()
>       e, g1 = gs(mol.atom, atmlst=range(4))
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casscf.py:141: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00517845, -0.05457635,  0.14400424, -0.01511682,  0.10156009,  0.97274714, -0.01511682,  0.10156009,  0.4...   [-0.        , -0.44766582,  0.566959  ,  0.        ],
       [-0.        ,  0.44766582,  0.566959  , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_state_average_mix_scanner __________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_state_average_mix_scanner>

    def test_state_average_mix_scanner(self):
        mc = mcscf.CASSCF(mf, 4, 4)
        mc.conv_tol = 1e-10 # B/c high sensitivity in the numerical test
        fcisolvers = [fci.solver (mol, singlet=bool(i)) for i in range (2)]
        fcisolvers[0].conv_tol = fcisolvers[1].conv_tol = 1e-10
        fcisolvers[0].spin = 2
        mc = mcscf.addons.state_average_mix_(mc, fcisolvers, (.5, .5))
        gs = mc.nuc_grad_method().as_scanner()
>       e_avg, de_avg = gs(mol)
                        ^^^^^^^

pyscf/grad/test/test_casscf.py:256: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:390: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:578: in kernel
    return casscf_grad.Gradients (self.base).kernel (
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.0038885 , -0.0416164 ,  0.11139881, -0.01402781,  0.0857652 ,  0.97346752, -0.01402781,  0.0857652 ,  0.4...   [-0.        , -0.48372627,  0.55166198,  0.        ],
       [-0.        ,  0.48372627,  0.55166198, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_state_average_scanner ____________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_state_average_scanner>

    def test_state_average_scanner(self):
        mc = mcscf.CASSCF(mf, 4, 4)
        mc.conv_tol = 1e-10 # B/c high sensitivity in the numerical test
        mc.fcisolver.conv_tol = 1e-10
        gs = mc.state_average_([0.5, 0.5]).nuc_grad_method().as_scanner()
>       e_avg, de_avg = gs(mol)
                        ^^^^^^^

pyscf/grad/test/test_casscf.py:165: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:390: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:578: in kernel
    return casscf_grad.Gradients (self.base).kernel (
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.0038885 , -0.04161642,  0.11139886, -0.01402794,  0.08576589,  0.97346762, -0.01402794,  0.08576589,  0.4...   [ 0.        , -0.48372621,  0.55166195, -0.        ],
       [ 0.        ,  0.48372621,  0.55166195,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________ KnownValues.test_state_average_scanner_spin_penalty ______________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_state_average_scanner_spin_penalty>

    def test_state_average_scanner_spin_penalty(self):
        mc = mcscf.CASSCF(mf, 4, 4)
        mc.conv_tol = 1e-10 # B/c high sensitivity in the numerical test
        mc.fcisolver.conv_tol = 1e-10
        mc.fix_spin_(ss=0)
        gs = mc.state_average_([0.5, 0.5]).nuc_grad_method().as_scanner()
>       e_avg, de_avg = gs(mol)
                        ^^^^^^^

pyscf/grad/test/test_casscf.py:224: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:390: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:578: in kernel
    return casscf_grad.Gradients (self.base).kernel (
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00482935, -0.0504996 ,  0.13233182, -0.00832506,  0.0714718 ,  1.00849964, -0.00832506,  0.0714718 ,  0.4...   [-0.        , -0.44590478,  0.54187321,  0.        ],
       [-0.        ,  0.44590478,  0.54187321, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_state_specific_scanner ____________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_state_specific_scanner>

    def test_state_specific_scanner(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', verbose=0)
        mf = scf.RHF(mol).run(conv_tol=1e-14)
        mc = mcscf.CASSCF(mf, 4, 4).set(conv_tol=1e-8)
        gs = mc.state_specific_(2).nuc_grad_method().as_scanner()
>       e, de = gs(mol)
                ^^^^^^^

pyscf/grad/test/test_casscf.py:150: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.        , -0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        , -0.        , -0. ...   [ 0.02485827,  0.25957075,  0.06390626, -0.43348853],
       [-0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_symmetrize __________________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_symmetrize>

    def test_symmetrize(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry=True, verbose=0)
>       g = mol.RHF.run().CASSCF(4, 4).run().Gradients().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casscf.py:327: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0. ...236454,  0.        ,  0.        , -0.2743266 ],
                [ 0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_qmmm_scanner ______________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_with_qmmm_scanner>

    def test_with_qmmm_scanner(self):
        from pyscf import qmmm
        mol = gto.Mole()
        mol.atom = ''' O                  0.00000000    0.00000000   -0.11081188
                       H                 -0.00000000   -0.84695236    0.59109389
                       H                 -0.00000000    0.89830571    0.52404783 '''
        mol.verbose = 0
        mol.basis = '6-31g'
        mol.build()
    
        coords = [(0.5,0.6,0.1)]
        #coords = [(0.0,0.0,0.0)]
        charges = [-0.1]
        mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
        mc = mcscf.CASSCF(mf, 4, 4).as_scanner()
>       e_tot, g = mc.nuc_grad_method().as_scanner()(mol)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_casscf.py:307: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00336389, -0.01499197,  0.01735614,  0.00290034, -0.00330789,  0.00481944, -0.00317719,  0.00723736, -0.0...   [ 0.21940386,  0.19565541, -0.37112692,  0.41781175],
       [ 0.15115412,  0.14858309, -0.28355867,  0.3721287 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_x2c_scanner _______________________

self = <pyscf.grad.test.test_casscf.KnownValues testMethod=test_with_x2c_scanner>

    def test_with_x2c_scanner(self):
        with lib.light_speed(20.):
            mc = mcscf.CASSCF(mf.x2c(), 4, 4).run(conv_tol=1e-9)
            gscan = mc.nuc_grad_method().as_scanner()
>           g1 = gscan(mol)[1]
                 ^^^^^^^^^^

pyscf/grad/test/test_casscf.py:284: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:119: in grad_elec
    h1ao = hcore_deriv(ia)
           ^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[-0.41141982,  0.41057717,  0.0388342 ,  0.0385504 ,  0.00056849, -0.00048345,  0.00000664,  0.00003217, -0.00...74,  0.28413821,  0.40621792,  0.74651575, -0.04599084, -0.07509461, -0.01135018, -0.01824541]],
      shape=(72, 72))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ccsd_frozen _________________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_ccsd_frozen>

    def test_ccsd_frozen(self):
        mycc = cc.ccsd.CCSD(mf)
        mycc.frozen = [0,1,10,11,12]
        mycc.diis_start_cycle = 1
        mycc.max_memory = 1
>       g1 = mycc.nuc_grad_method().kernel(atmlst=range(mol.natm))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:85: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:436: in kernel
    l1, l2 = mycc.solve_lambda(eris=eris)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.,  0., -0.,  0.,  0.],
       [ 0.,  0., -0., -0.,  0.],
       [-0., -0., -0., -0., -0.]]), array([[-0.  ...  ,  0.        , -0.        ,  0.0059558 ],
       [-0.        ,  0.        ,  0.        ,  0.00102941,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ccsd_grad __________________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_ccsd_grad>

    def test_ccsd_grad(self):
        mycc = cc.ccsd.CCSD(mf)
        mycc.max_memory = 1
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
        ecc, t1, t2 = mycc.kernel(eris=eris)
>       l1, l2 = mycc.solve_lambda(eris=eris)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0.,  0., -0.,  0.,  0.,  0.,  0.],
       [ 0.,  0., -0., -0., -0., -0.,  0.,  0.],
       [ 0.,  0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_rdm2_mo2ao __________________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_rdm2_mo2ao>

    def test_rdm2_mo2ao(self):
        mycc = cc.ccsd.CCSD(mf)
        mycc.conv_tol = 1e-10
        mycc.diis_start_cycle = 1
        eris = mycc.ao2mo()
        ecc, t1, t2 = mycc.kernel(eris=eris)
>       l1, l2 = mycc.solve_lambda(eris=eris)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:109: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0., -0., -0.,  0.,  0.,  0.,  0.],
       [ 0., -0.,  0., -0., -0., -0., -0.,  0.],
       [ 0.,  0., -...93],
       [ 0.        ,  0.        ,  0.        ,  0.0059843 ,  0.        ,  0.        , -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_symmetrize __________________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_symmetrize>

    def test_symmetrize(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry=True)
>       g = mol.RHF.run().CCSD().run().Gradients().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:173: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:436: in kernel
    l1, l2 = mycc.solve_lambda(eris=eris)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [NPArrayWithTag([[ 0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0.        ,  0.00000001,  0.      ...   ,  0.        ,  0.        ,  0.03071886,  0.        ,  0.        ,  0.        ,  0.        ,
         0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_qmmm_scanner ______________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_with_qmmm_scanner>

    def test_with_qmmm_scanner(self):
        from pyscf import qmmm
        mol = gto.Mole()
        mol.atom = ''' O                  0.00000000    0.00000000   -0.11081188
                       H                 -0.00000000   -0.84695236    0.59109389
                       H                 -0.00000000    0.89830571    0.52404783 '''
        mol.verbose = 0
        mol.basis = '6-31g'
        mol.build()
    
        coords = [(0.5,0.6,0.1)]
        #coords = [(0.0,0.0,0.0)]
        charges = [-0.1]
        mf = qmmm.add_mm_charges(scf.RHF(mol), coords, charges)
        ccs = cc.ccsd.CCSD(mf).as_scanner()
        e1 = ccs(''' O                  0.00100000    0.00000000   -0.11081188
                 H                 -0.00000000   -0.84695236    0.59109389
                 H                 -0.00000000    0.89830571    0.52404783 ''')
        e2 = ccs(''' O                 -0.00100000    0.00000000   -0.11081188
                 H                 -0.00000000   -0.84695236    0.59109389
                 H                 -0.00000000    0.89830571    0.52404783 ''')
        ref = (e1 - e2)/0.002 * lib.param.BOHR
>       g = ccs.nuc_grad_method().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:168: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:436: in kernel
    l1, l2 = mycc.solve_lambda(eris=eris)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.        ,  0.00000001, -0.        ,  0.00000001,  0.00000001,  0.        ,  0.00000001,  0.        ],
    ...82],
       [-0.00177507,  0.0016859 , -0.00018984,  0.00021701,  0.00691531, -0.00055246, -0.00094725, -0.00026347]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_x2c_scanner _______________________

self = <pyscf.grad.test.test_ccsd.KnownValues testMethod=test_with_x2c_scanner>

    def test_with_x2c_scanner(self):
        with lib.light_speed(20.):
            mycc = cc.ccsd.CCSD(mf.x2c())
            mycc.frozen = [0,1,10,11,12]
            gscan = mycc.nuc_grad_method().as_scanner().as_scanner()
>           e, g1 = gscan(mol)
                    ^^^^^^^^^^

pyscf/grad/test/test_ccsd.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:255: in __call__
    cc.solve_lambda(l1=cc.l1, l2=cc.l2, eris=eris)
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.,  0., -0.,  0., -0.],
       [-0.,  0.,  0.,  0., -0.],
       [-0., -0., -0., -0., -0.]]), array([[-0.  ...  ,  0.        , -0.        , -0.00377855],
       [-0.        , -0.        , -0.        ,  0.00203904,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_ccsd_t_frozen ________________________

self = <pyscf.grad.test.test_ccsd_t.KnownValues testMethod=test_ccsd_t_frozen>

    def test_ccsd_t_frozen(self):
        mycc = cc.ccsd.CCSD(mf)
        mycc.frozen = [0,1,10,11,12]
        mycc.diis_start_cycle = 1
        mycc.max_memory = 1
        eris = mycc.ao2mo()
        ecc, t1, t2 = mycc.kernel(eris=eris)
        e3ref = ccsd_t.kernel(mycc, eris, t1, t2)
>       conv, l1, l2 = ccsd_t_lambda.kernel(mycc, eris, t1, t2)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd_t.py:88: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_lambda.py:36: in kernel
    return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_t_lambda.py:45: in make_intermediates
    imds = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.,  0.,  0., -0.,  0.],
       [ 0., -0.,  0., -0.,  0.],
       [-0., -0.,  0., -0., -0.]]), array([[-0.  ...  , -0.        ,  0.        ,  0.0059558 ],
       [ 0.        ,  0.        , -0.        ,  0.00102941, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ccsd_t_grad _________________________

self = <pyscf.grad.test.test_ccsd_t.KnownValues testMethod=test_ccsd_t_grad>

    def test_ccsd_t_grad(self):
        mycc = cc.ccsd.CCSD(mf)
        mycc.max_memory = 1
        mycc.conv_tol = 1e-10
        eris = mycc.ao2mo()
        ecc, t1, t2 = mycc.kernel(eris=eris)
        e3ref = ccsd_t.kernel(mycc, eris, t1, t2)
>       conv, l1, l2 = ccsd_t_lambda.kernel(mycc, eris, t1, t2)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ccsd_t.py:57: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd_t_lambda.py:36: in kernel
    return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_t_lambda.py:45: in make_intermediates
    imds = ccsd_lambda.make_intermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0., -0., -0.,  0.,  0., -0.,  0.],
       [ 0.,  0.,  0., -0., -0., -0.,  0.,  0.],
       [ 0.,  0.,  ...93],
       [ 0.        ,  0.        , -0.        ,  0.0059843 , -0.        , -0.        ,  0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_diab_grad_sanity _______________________

self = <pyscf.grad.test.test_cmspdft.KnownValues testMethod=test_diab_grad_sanity>

    def test_diab_grad_sanity (self):
        for mcs, stype in zip (get_mc_list (), ('nosymm','symm')):
            for mca, atype in zip (mcs, ('nomix','mix')):
                for mc, itype in zip (mca, ('conv', 'DF')):
                    ci_arr = np.asarray (mc.ci)
                    if itype == 'conv': mc_grad = mc.nuc_grad_method ()
                    else: continue #mc_grad = dfsacasscf.Gradients (mc)
                    # TODO: proper DF functionality
                    eris = mc.ao2mo (mc.mo_coeff)
                    mf_grad = mc._scf.nuc_grad_method ()
                    with self.subTest (symm=stype, solver=atype, eri=itype):
                        dh_test = diab_grad (mc_grad, Lis, mo=mc.mo_coeff, ci=mc.ci, eris=eris, mf_grad=mf_grad)
>                       dh_ref = diab_grad_o0 (mc_grad, Lis, mo=mc.mo_coeff, ci=mc.ci, eris=eris, mf_grad=mf_grad)
                                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_cmspdft.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/cmspdft.py:341: in diab_grad_o0
    de = Lci_dot_dgci_dx (Lci, mc.weights, mc, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        , -0.        ,  0.        ,  0. ...  , -0.05092542,  0.22007884],
       [-0.06055989, -0.        ,  0.19443597, -0.        , -0.08049602,  0.5465795 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ccsd _____________________________

self = <pyscf.grad.test.test_h2o.KnownValues testMethod=test_ccsd>

    def test_ccsd(self):
        from pyscf import cc
        rhf = scf.RHF(h2o)
        rhf.kernel()
        mycc = cc.CCSD(rhf)
        mycc.kernel()
>       mycc.solve_lambda()

pyscf/grad/test/test_h2o.py:108: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.00000001,  0.        , -0.        , -0.        ,  0.        , -0.00000002,  0.        ,  0.00000002],
    ...99],
       [ 0.        , -0.        , -0.        ,  0.00598445,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ccsd _____________________________

self = <pyscf.grad.test.test_hf.KnownValues testMethod=test_ccsd>

    def test_ccsd(self):
        rhf = scf.RHF(mol)
        rhf.set(conv_tol=1e-10).scf()
        mycc = cc.CCSD(rhf)
        mycc.kernel()
>       mycc.solve_lambda()

pyscf/grad/test/test_hf.py:72: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.        ,  0.        , -0.        ,  0.        , -0.        ,  0.00000001],
       [-0.00000001, -0.      ...31,  0.        , -0.        ],
       [-0.        , -0.        ,  0.00421831,  0.00300548,  0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_ccsd_scanner _________________________

self = <pyscf.grad.test.test_hf.KnownValues testMethod=test_ccsd_scanner>

    def test_ccsd_scanner(self):
        mycc = cc.CCSD(scf.RHF(mol).set(conv_tol=1e-14))
        cc_scanner = mycc.nuc_grad_method().as_scanner()
>       e, de = cc_scanner(mol)
                ^^^^^^^^^^^^^^^

pyscf/grad/test/test_hf.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:255: in __call__
    cc.solve_lambda(l1=cc.l1, l2=cc.l2, eris=eris)
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0., -0.,  0., -0., -0.],
       [ 0.,  0.,  0.,  0.,  0.,  0.],
       [-0.,  0., -0.,  0., -0., -0.],
...44,  0.        ,  0.        ],
       [ 0.        ,  0.        ,  0.00496044, -0.00149039,  0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_dfrohf_sanity ________________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_dfrohf_sanity>

    def test_dfrohf_sanity (self):
        n_states = 3
        mc_grad = diatomic(
            "Li", "H", 1.4, "ftpbe", "6-31g", 4, 2, n_states, density_fit=True, spin=2
        )
        mc_grad_ref = diatomic(
            "Li", "H", 1.4, "ftpbe", "6-31g", 4, (2,0), n_states, density_fit=True,
        )
    
        # Numerical from this software
        # PySCF commit:         bee0ce288a655105e27fcb0293b203939b7aecc9
        # PySCF-forge commit:   50bc1da117ced9613948bee14a99a02c7b2c5769
        NUM_REF = [-0.062548, -0.058501, -0.058501]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:303: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/lpdft.py:34: in get_ham_response
    return lpdft_grad.Gradients.get_ham_response (self, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/lpdft.py:560: in get_ham_response
    return lpdft_HellmanFeynman_grad(
pyscf/grad/lpdft.py:318: in lpdft_HellmanFeynman_grad
    dvj_all = mf_grad.get_j(dm=[dm1, dm1_0])
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ... 0.        , -0.00168979,  0.01979124, -0.01456446,  0.0526614 ,  0.02501771,  0.07572359,  0.05545479,  0.03132718]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_hhe_lin2ftlda22_631g_slow ________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_hhe_lin2ftlda22_631g_slow>

    def test_grad_hhe_lin2ftlda22_631g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     yes
        """
        n_states = 2
        # The L-PDFT ground state is flat at 1.4, so shift it slightly
        mc_grad = diatomic(
            "He", "H", 1.2, "ftLDA,VWN3", "6-31G", 2, 2, n_states, charge=1
        )
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [0.012903562, -0.239149778]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:157: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.00030963, -0.00123108, -0.00040145,  0.00211105, -0.000163  ,  0.00218089,  0.00270041, -0.00008436,  0.0...0.2121942 ],
       [ 0.40501178, -0.34466201],
       [ 0.1050059 ,  0.51875629],
       [ 0.06985611,  0.66941017]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_hhe_lin2ftlda24_631g_slow ________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_hhe_lin2ftlda24_631g_slow>

    def test_grad_hhe_lin2ftlda24_631g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    no
        ci:     yes
        """
        n_states = 2
        mc_grad = diatomic(
            "He", "H", 1.4, "ftLDA,VWN3", "6-31G", 4, 2, n_states, charge=1
        )
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [0.0025153073, -0.1444551635]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.01692673, -0.00150781, -0.0077624 ,  0.02698298, -0.00074512,  0.02088282,  0.00669847, -0.00859965,  0.0...   [ 0.07233064,  0.42888868, -1.27104505, -0.04492987],
       [ 0.05682153,  0.7189443 ,  1.27160623, -0.2754204 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_hhe_lin3ftlda22_631g_slow ________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_hhe_lin3ftlda22_631g_slow>

    def test_grad_hhe_lin3ftlda22_631g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     no
        """
        n_states = 3
        mc_grad = diatomic(
            "He", "H", 1.4, "ftLDA,VWN3", "6-31G", 2, 2, n_states, charge=1
        )
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [-0.0744181053, -0.0840211222, -0.0936241392]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:118: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0., -0., -0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.],
        [-0., -0., -0.,  0.,  0., -0.,  0.,  0., -0., -0....0.26741049],
       [ 0.43612942, -0.16635486],
       [ 0.06022166,  0.37038942],
       [ 0.0794329 ,  0.74288537]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_lin2ftlda22_sto3g_slow _______________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_lih_lin2ftlda22_sto3g_slow>

    def test_grad_lih_lin2ftlda22_sto3g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     yes
        """
        n_states = 2
        mc_grad = diatomic("Li", "H", 1.4, "ftLDA,VWN3", "STO-3G", 2, 2, n_states)
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [-0.0302731558, -0.0528615182]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:208: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.0004522 , -0.00331167,  0.00606198,  0.0020453 , -0.00748328,  0.00230544,  0.        , -0.        ,  0. ...0.60664909],
       [ 0.        , -0.        ],
       [-0.        , -0.        ],
       [ 0.62784823, -0.13572903]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_lin2ftlda46_sto3g_slow _______________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_lih_lin2ftlda46_sto3g_slow>

    def test_grad_lih_lin2ftlda46_sto3g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    no
        ci:     yes
        """
        n_states = 2
        mc_grad = diatomic("Li", "H", 1.4, "ftLDA,VWN3", "STO-3G", 6, 4, n_states)
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [-0.0289711885, -0.0525535764]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:191: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.00650948,  0.04028065, -0.04725855, -0.01127788, -0.06538705, -0.0048155 ,  0.        , -0.        ,  0. ...11,  0.85065081,  0.        ],
       [ 0.01059277,  0.54085045, -0.12941812, -0.        ,  0.        ,  1.29097233]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_grad_lih_lin2ftpbe22_sto3g __________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_lih_lin2ftpbe22_sto3g>

    def test_grad_lih_lin2ftpbe22_sto3g(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     yes
        """
        n_states = 2
        mc_grad = diatomic("Li", "H", 1.4, "ftpbe", "STO-3G", 2, 2, n_states)
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [-0.0318512447, -0.0544779213]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:225: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.000384  , -0.00280265,  0.00511214,  0.00171391, -0.00624658,  0.00190295, -0.        ,  0.        , -0. ...0.60664909],
       [-0.        ,  0.        ],
       [ 0.        , -0.        ],
       [ 0.62784823, -0.13572903]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ KnownValues.test_grad_lih_lin2ftpbe22_sto3g_df ________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_lih_lin2ftpbe22_sto3g_df>

    def test_grad_lih_lin2ftpbe22_sto3g_df(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     yes
        """
        n_states = 2
        mc_grad = diatomic(
            "Li", "H", 1.4, "ftpbe", "STO-3G", 2, 2, n_states, density_fit=True
        )
    
        # Numerical from this software
        # PySCF commit:         eafc3575234aca3832d270f4e1193bec2119d2b4
        # PySCF-forge commit:   2e1596dc919783c751c3cf24bb776e4efcb51a34
        NUM_REF = [-0.03209560095886714, -0.05453488593608611]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:265: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/lpdft.py:34: in get_ham_response
    return lpdft_grad.Gradients.get_ham_response (self, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/lpdft.py:560: in get_ham_response
    return lpdft_HellmanFeynman_grad(
pyscf/grad/lpdft.py:318: in lpdft_HellmanFeynman_grad
    dvj_all = mf_grad.get_j(dm=[dm1, dm1_0])
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...   , -0.00127749,  0.        ,  0.00221268,
         0.06164539,  0.0185466 ,  0.08438679,  0.07373615,  0.02513397]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_lin3ftlda22_sto3g_slow _______________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_lih_lin3ftlda22_sto3g_slow>

    def test_grad_lih_lin3ftlda22_sto3g_slow(self):
        """System has the following Lagrange multiplier sectors:
        orb:    yes
        ci:     no
        """
        n_states = 3
        mc_grad = diatomic("Li", "H", 1.4, "ftLDA,VWN3", "STO-3G", 2, 2, n_states)
    
        # Numerical from this software
        # PySCF commit:         6c1ea86eb60b9527d6731efa65ef99a66b8f84d2
        # PySCF-forge commit:   ea0a4c164de21e84eeb30007afcb45344cfc04ff
        NUM_REF = [-0.0269959347, -0.052808735, -0.0785029927]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:174: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0., -0.,  0.,  0.,  0., -0.,  0., -0., -0.,  0.,  0., -0., -0.,  0.,  0.,  0.,  0., -0., -0., -0., -0.],
  ...0.39223961],
       [-0.        , -0.        ],
       [-0.        , -0.        ],
       [ 0.59088126, -0.3806714 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_grad_scanner _________________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_grad_scanner>

    def test_grad_scanner(self):
        # Tests API and Scanner capabilities
        n_states = 2
        mc_grad1 = diatomic(
            "Li", "H", 1.5, "ftLDA,VWN3", "STO-3G", 2, 2, n_states, grids_level=1
        )
        mol1 = mc_grad1.base.mol
        mc_grad2 = diatomic(
            "Li", "H", 1.6, "ftLDA,VWN3", "STO-3G", 2, 2, n_states, grids_level=1
        ).as_scanner()
    
        for state in range(n_states):
            with self.subTest(state=state):
>               de1 = mc_grad1.kernel(state=state)
                      ^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:241: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00048188, -0.00352065,  0.0064293 ,  0.00217203, -0.00792766,  0.00243795, -0.        ,  0.        , -0. ...0.60906114],
       [-0.        ,  0.        ],
       [-0.        ,  0.        ],
       [ 0.62929614, -0.13802018]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_rohf_sanity _________________________

self = <pyscf.grad.test.test_lpdft.KnownValues testMethod=test_rohf_sanity>

    def test_rohf_sanity (self):
        n_states = 3
        mc_grad = diatomic(
            "Li", "H", 1.4, "ftpbe", "6-31g", 4, 2, n_states, density_fit=False, spin=2
        )
        mc_grad_ref = diatomic(
            "Li", "H", 1.4, "ftpbe", "6-31g", 4, (2,0), n_states, density_fit=False
        )
    
        # Numerical from this software
        # PySCF commit:         bee0ce288a655105e27fcb0293b203939b7aecc9
        # PySCF-forge commit:   50bc1da117ced9613948bee14a99a02c7b2c5769
        NUM_REF = [-0.062533, -0.058472, -0.058472]
        for i in range(n_states):
            with self.subTest(state=i):
>               de = mc_grad.kernel(state=i)[1, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_lpdft.py:283: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/lpdft.py:414: in kernel
    return super().kernel(**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.        ,  0.        , -0.        ,  0.        , -0.        , -0.        ,  0.        , -0.        , -0. ...   [ 0.47062449, -0.10391681, -0.        , -0.        ],
       [ 0.53078262, -0.25794327,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_gradients __________________________

self = <pyscf.grad.test.test_mcpdft.KnownValues testMethod=test_gradients>

    def test_gradients (self):
        ref_ss = 5.29903936e-03
        ref_sa = [5.66392595e-03,3.67724051e-02,3.62698260e-02,2.53851408e-02,2.53848341e-02]
        # Source: numerical @ this program
        for mc, symm in zip (mcp[0], (False, True)):
            with self.subTest (case='SS', symmetry=symm):
>               de = mc.nuc_grad_method ().kernel ()[0,0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_mcpdft.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00080189, -0.00874307,  0.01786151, -0.01784971,  0.05677535,  0.03053303,  0.        , -0.        , -0. ...  ,  0.        ,  1.        ,  0.        ],
       [ 0.54406219, -0.13375688,  0.        , -0.        ,  1.23748831]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.grad.test.test_mcpdft.KnownValues testMethod=test_scanner>

    def test_scanner (self):
        mcp1 = auto_setup (xyz='Li 0 0 0\nH 1.55 0 0')[-1]
        for mol0, mc0, mc1 in zip ([mol_nosym, mol_sym], mcp[0], mcp1[0]):
            mc0_grad = mc0.nuc_grad_method ()
            mc1_gradscanner = mc1.nuc_grad_method ().as_scanner ()
>           de0 = lib.fp (mc0_grad.kernel ())
                          ^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_mcpdft.py:89: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00080189, -0.00874307,  0.01786151, -0.01784971,  0.05677535,  0.03053303,  0.        , -0.        , -0. ...  ,  0.        ,  1.        ,  0.        ],
       [ 0.54406219, -0.13375688,  0.        , -0.        ,  1.23748831]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_triplet_mol _________________________

self = <pyscf.grad.test.test_mcpdft.KnownValues testMethod=test_triplet_mol>

    def test_triplet_mol (self):
        '''Check that energies & gradients do not depend on if the parent MF is RHF or ROHF'''
        mc = mcpdft.CASSCF (mf_nosym, 'ftLDA,VWN3', 5, (2,0),
                            grids_level=1).run (mo_coeff=mcp[1][0].mo_coeff.copy ())
        mc_grad = mc.nuc_grad_method ()
        e_ref = mc.e_tot
>       de_ref = mc_grad.kernel ()
                 ^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_mcpdft.py:135: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00161952, -0.01675205,  0.04185119, -0.00245856,  0.00355172, -0.01335893, -0.        ,  0.        , -0. ...  , -0.        ,  1.        ,  0.        ],
       [ 0.54403315, -0.1337428 ,  0.        , -0.        ,  1.23750272]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_triplet_mol_df ________________________

self = <pyscf.grad.test.test_mcpdft.KnownValues testMethod=test_triplet_mol_df>

    def test_triplet_mol_df (self):
        '''Check that energies & gradients do not depend on if the parent MF is RHF or ROHF
        Density fitting can cause a weird interaction.'''
        mc = mcpdft.CASSCF (mf_nosym.density_fit ().run (), 'ftLDA,VWN3', 5, (2,0),
                            grids_level=1).run (mo_coeff=mcp[1][0].mo_coeff.copy ())
        mc_grad = mc.nuc_grad_method ()
        e_ref = mc.e_tot
>       de_ref = mc_grad.kernel ()
                 ^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_mcpdft.py:158: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/mcpdft.py:34: in get_ham_response
    return mcpdft_grad.Gradients.get_ham_response (self, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mcpdft.py:516: in get_ham_response
    return mcpdft_HellmanFeynman_grad(
pyscf/grad/mcpdft.py:221: in mcpdft_HellmanFeynman_grad
    vj = mf_grad.get_jk (dm=dm1)[0]
         ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -1.92072641, -0. ... 0.        ,  0.00005833,  0.        , -0.00010103,  0.        , -0.        , -0.00005722,  0.        ,  0.0000991 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_grad_lih_sa2mc2322_sto3g ___________________

self = <pyscf.grad.test.test_metagga_mcpdft.KnownValues testMethod=test_grad_lih_sa2mc2322_sto3g>

    def test_grad_lih_sa2mc2322_sto3g(self):
        mc = diatomic("Li", "H", 0.8, "MC23", "STO-3G", 2, 2, 2, grids_level=1)
    
        # Numerical from this software
        # PySCF commit:         f2c2d3f963916fb64ae77241f1b44f24fa484d96
        # PySCF-forge commit:   e82ba940654cd0b91f799e889136a316fda34b10
        DE_REF = [-1.0510225010, -0.8963063432]
    
        for state in range(2):
            with self.subTest(state=state):
>               de = mc.kernel(state=state)[1, 0] / BOHR
                     ^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_metagga_mcpdft.py:143: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mcpdft.py:516: in get_ham_response
    return mcpdft_HellmanFeynman_grad(
pyscf/grad/mcpdft.py:192: in mcpdft_HellmanFeynman_grad
    de_cas = cas_hyb * cas_grad.grad_elec(
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.24023445, -0.47481165,  0.23461051, -0.47134178,  0.46579199,  0.23119402,  0.        , -0.        , -0. ...0.56029073],
       [-0.        ,  0.        ],
       [ 0.        ,  0.        ],
       [ 0.62778498, -0.17091463]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_grad_lih_sa2mc2322_sto3g_df _________________

self = <pyscf.grad.test.test_metagga_mcpdft.KnownValues testMethod=test_grad_lih_sa2mc2322_sto3g_df>

    def test_grad_lih_sa2mc2322_sto3g_df(self):
        mc = diatomic(
            "Li", "H", 0.8, "MC23", "STO-3G", 2, 2, 2, grids_level=1, density_fit=df
        )
    
        # Numerical from this software
        # PySCF commit:         f2c2d3f963916fb64ae77241f1b44f24fa484d96
        # PySCF-forge commit:   ee6ac742fbc79d170bc4b63ef2b2c4b49478c53a
        DE_REF = [-1.0510303416, -0.8963992331]
    
        for state in range(2):
            with self.subTest(state=state):
>               de = mc.kernel(state=state)[1, 0] / BOHR
                     ^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_metagga_mcpdft.py:158: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/mcpdft.py:34: in get_ham_response
    return mcpdft_grad.Gradients.get_ham_response (self, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mcpdft.py:516: in get_ham_response
    return mcpdft_HellmanFeynman_grad(
pyscf/grad/mcpdft.py:192: in mcpdft_HellmanFeynman_grad
    de_cas = cas_hyb * cas_grad.grad_elec(
pyscf/df/grad/casscf.py:97: in grad_elec
    vj, vk = mc_grad.get_jk(mol, (dm_core, dm_cas))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/casscf.py:194: in get_jk
    vj, vk = dfrhf_grad.get_jk(self, mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...   , -0.00102305,  0.        ,  0.00177197,
         0.08290278,  0.02163422,  0.11197031,  0.10563832,  0.04914726]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_grad_lih_sa2tm06l22_sto3g __________________

self = <pyscf.grad.test.test_metagga_mcpdft.KnownValues testMethod=test_grad_lih_sa2tm06l22_sto3g>

    def test_grad_lih_sa2tm06l22_sto3g(self):
        mc = diatomic("Li", "H", 0.8, "tM06L", "STO-3G", 2, 2, 2, grids_level=1)
    
        # Numerical from this software
        # PySCF commit:         f2c2d3f963916fb64ae77241f1b44f24fa484d96
        # PySCF-forge commit:   4015363355dc691a80bc94d4b2b094318b213e36
        DE_REF = [-1.0351271000, -0.8919881992]
    
        for state in range(2):
            with self.subTest(state=state):
>               de = mc.kernel(state=state)[1, 0] / BOHR
                     ^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_metagga_mcpdft.py:119: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.00783892,  0.05349202, -0.04448202, -0.02339594, -0.01563564,  0.03125013, -0.        ,  0.        ,  0. ...0.56029073],
       [-0.        , -0.        ],
       [ 0.        ,  0.        ],
       [ 0.62778498, -0.17091463]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_grad_lih_ssmc2322_sto3g ___________________

self = <pyscf.grad.test.test_metagga_mcpdft.KnownValues testMethod=test_grad_lih_ssmc2322_sto3g>

    def test_grad_lih_ssmc2322_sto3g(self):
        mc = diatomic("Li", "H", 0.8, "MC23", "STO-3G", 2, 2, 1, grids_level=1)
>       de = mc.kernel()[1, 0] / BOHR
             ^^^^^^^^^^^

pyscf/grad/test/test_metagga_mcpdft.py:124: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mcpdft.py:516: in get_ham_response
    return mcpdft_HellmanFeynman_grad(
pyscf/grad/mcpdft.py:192: in mcpdft_HellmanFeynman_grad
    de_cas = cas_hyb * cas_grad.grad_elec(
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.14046833, -0.41838378,  0.31153817, -0.42701659,  0.63593271,  0.32452718,  0.        , -0.        , -0. ...0.76635092],
       [-0.        ,  0.        ],
       [ 0.        , -0.        ],
       [ 0.56317483, -1.45956459]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_grad_lih_sstm06l22_sto3g ___________________

self = <pyscf.grad.test.test_metagga_mcpdft.KnownValues testMethod=test_grad_lih_sstm06l22_sto3g>

    def test_grad_lih_sstm06l22_sto3g(self):
        mc = diatomic("Li", "H", 0.8, "tM06L", "STO-3G", 2, 2, 1, grids_level=1)
>       de = mc.kernel()[1, 0] / BOHR
             ^^^^^^^^^^^

pyscf/grad/test/test_metagga_mcpdft.py:100: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00632683,  0.01464222, -0.03583785,  0.00445141, -0.05752807, -0.02138305, -0.        ,  0.        ,  0. ...0.76635092],
       [ 0.        , -0.        ],
       [-0.        ,  0.        ],
       [ 0.56317483, -1.45956459]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_with_x2c_scanner _______________________

self = <pyscf.grad.test.test_mp2.KnownValues testMethod=test_with_x2c_scanner>

    def test_with_x2c_scanner(self):
        with lib.light_speed(20.):
            pt = mp.mp2.MP2(mf.x2c())
            pt.frozen = [0,1,10,11,12]
            gscan = pt.nuc_grad_method().as_scanner().as_scanner()
>           e, g1 = gscan(mol)
                    ^^^^^^^^^^

pyscf/grad/test/test_mp2.py:129: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mp2.py:244: in __call__
    de = self.kernel(mp_scanner.t2)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mp2.py:308: in kernel
    de = self.grad_elec(t2, atmlst, verbose=log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mp2.py:176: in grad_elec
    h1ao = hcore_deriv(ia)
           ^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.85265387,   0.07669934,   0.00488276,  -0.00030835,   0.00058379,  -0.        ,  -0.00000017,   0.       ...8302827,  -0.14191968,   0.08551087,   0.04135178,   0.01154354,  -0.00216251,
         -0.0042573 ]], shape=(60, 60))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_offdiag_grad_sanity _____________________

self = <pyscf.grad.test.test_mspdft.KnownValues testMethod=test_offdiag_grad_sanity>

    def test_offdiag_grad_sanity (self):
        for mcs, stype in zip (get_mc_list (), ('nosymm','symm')):
            for mca, atype in zip (mcs, ('nomix','mix')):
                if 'no' not in atype:
                    continue
                    # TODO: redesign this test case. MS-PDFT "_mix" is undefined except
                    # for L-PDFT and XMS-PDFT, whose gradients aren't implemented yet
                for mc, itype in zip (mca, ('conv', 'DF')):
                    ci_arr = np.asarray (mc.ci)
                    if itype == 'conv': mc_grad = mc.nuc_grad_method ()
                    else: continue #mc_grad = dfsacasscf.Gradients (mc)
                    # TODO: proper DF functionality
>                   de_ref = np.stack ([mc_grad.get_ham_response (state=i) for i in (0,1)], axis=0)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_mspdft.py:134: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/sacasscf.py:643: in get_ham_response
    return fcasscf_grad.kernel (mo_coeff=mo, ci=ci[state], atmlst=atmlst, verbose=verbose)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.01664394, -0.08155976,  0.10077547, -0.00027736,  0.00241041,  0.00087276,  0.14949695, -0.36774156, -0.0...  , -0.05092542, -0.22007884],
       [-0.06055989,  0.        ,  0.19443597,  0.        , -0.08049602, -0.5465795 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.grad.test.test_mspdft.KnownValues testMethod=test_scanner>

    def test_scanner (self):
        def get_lih (r):
            mol = gto.M (atom='Li 0 0 0\nH {} 0 0'.format (r), basis='sto3g',
                         output='/dev/null', verbose=0)
            mf = scf.RHF (mol).run ()
            mc = mcpdft.CASSCF (mf, 'ftLDA,VWN3', 2, 2, grids_level=1)
            mc.fix_spin_(ss=0)
            mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
            return mol, mc.nuc_grad_method ()
>       mol1, mc_grad1 = get_lih (1.5)
                         ^^^^^^^^^^^^^

pyscf/grad/test/test_mspdft.py:157: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_mspdft.py:155: in get_lih
    mc = mc.multi_state ([0.5,0.5], 'cms').run (conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_dfrohf_sanity ________________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_dfrohf_sanity>

    def test_dfrohf_sanity (self):
>       mc_grad = diatomic ('Li', 'H', 1.8, 'ftLDA,VWN3', '6-31g', 4, 2, 2, symmetry=True,
                            density_fit=True, cas_irrep={'A1': 4}, spin=2)

pyscf/grad/test/test_pdft_diatomic_gradients.py:206: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[1.25894582, 0.02431361],
         [0.02431361, 1.19244289]],

        [[0.02431361, 0.01727439],
         [...87316656],
       [-0.87316656,  0.48742194]]), array([[ 0.48742194,  0.87316656],
       [-0.87316656,  0.48742194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ KnownValues.test_grad_h2_cms2ftlda22_631g_slow ________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_h2_cms2ftlda22_631g_slow>

    def test_grad_h2_cms2ftlda22_631g_slow (self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     no
>       mc_grad = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', '6-31G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:106: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.99764075, -0.        ],
         [-0.        ,  1.88438256]],

        [[-0.        ,  0.14946626],
    ...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_h2_cms2ftlda22_sto3g_slow ________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_h2_cms2ftlda22_sto3g_slow>

    def test_grad_h2_cms2ftlda22_sto3g_slow (self):
        # z_orb:    no
        # z_ci:     yes
        # z_is:     no
>       mc_grad = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.31567201, 0.        ],
         [0.        , 2.3243598 ]],

        [[0.        , 0.20340799],
         [...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ KnownValues.test_grad_h2_cms3ftlda22_631g_slow ________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_h2_cms3ftlda22_631g_slow>

    def test_grad_h2_cms3ftlda22_631g_slow (self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     no
>       mc_grad = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', '6-31G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.98414506, -0.        ,  0.04610065],
         [-0.        ,  1.89275964, -0.        ],
         [ 0.0461...000001, -0.33191416],
       [-0.00000001,  1.        ,  0.        ],
       [ 0.33191416, -0.        ,  0.9433096 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_h2_cms3ftlda22_sto3g_slow ________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_h2_cms3ftlda22_sto3g_slow>

    def test_grad_h2_cms3ftlda22_sto3g_slow (self):
        # z_orb:    no
        # z_ci:     no
        # z_is:     no
>       mc_grad = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', 'STO-3G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:70: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.31567201,  0.        ,  0.00543069],
         [ 0.        ,  2.3243598 , -0.        ],
         [ 0.0054...000001,  0.49079075],
       [-0.00000001,  1.        , -0.00000001],
       [-0.49079075,  0.        ,  0.87127747]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________ KnownValues.test_grad_lih_cms2ftlda22_sto3g_df ________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms2ftlda22_sto3g_df>

    def test_grad_lih_cms2ftlda22_sto3g_df (self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2, density_fit=True)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:181: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59448221, -0.24786989],
         [-0.24786989,  1.50346521]],

        [[-0.24786989,  0.12118063],
    ...12526222],
       [-0.12526222,  0.99212367]]), array([[ 0.99212367,  0.12526222],
       [-0.12526222,  0.99212367]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_cms2ftlda22_sto3g_slow _______________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms2ftlda22_sto3g_slow>

    def test_grad_lih_cms2ftlda22_sto3g_slow (self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:142: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59222469, -0.24773984],
         [-0.24773984,  1.50490458]],

        [[-0.24773984,  0.1216801 ],
    ...12092239],
       [-0.12092239,  0.99266196]]), array([[ 0.99266196,  0.12092239],
       [-0.12092239,  0.99266196]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_cms2ftlda44_sto3g_slow _______________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms2ftlda44_sto3g_slow>

    def test_grad_lih_cms2ftlda44_sto3g_slow (self):
        # z_orb:    no
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 1.8, 'ftLDA,VWN3', 'STO-3G', 4, 4, 2, symmetry=True, cas_irrep={'A1': 4})
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:118: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[11.26065239, -0.09447237],
         [-0.09447237, 10.95773081]],

        [[-0.09447237,  0.02218102],
    ...39313965],
       [-0.39313965,  0.91947878]]), array([[ 0.91947878,  0.39313965],
       [-0.39313965,  0.91947878]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_grad_lih_cms2ftpbe22_sto3g __________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms2ftpbe22_sto3g>

    def test_grad_lih_cms2ftpbe22_sto3g (self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 2.5, 'ftPBE', 'STO-3G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:154: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59222469, -0.24773984],
         [-0.24773984,  1.50490458]],

        [[-0.24773984,  0.1216801 ],
    ...12092239],
       [-0.12092239,  0.99266196]]), array([[ 0.99266196,  0.12092239],
       [-0.12092239,  0.99266196]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_grad_lih_cms2tm06l22_sto3g __________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms2tm06l22_sto3g>

    def test_grad_lih_cms2tm06l22_sto3g (self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 0.8, 'tM06L', 'STO-3G', 2, 2, 2, grids_level=1)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:166: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.20557663, -0.13171378],
         [-0.13171378,  1.65108086]],

        [[-0.13171378,  0.02305298],
    ...22605744],
       [-0.22605744,  0.97411397]]), array([[ 0.97411397,  0.22605744],
       [-0.22605744,  0.97411397]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_grad_lih_cms3ftlda22_sto3g_slow _______________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_grad_lih_cms3ftlda22_sto3g_slow>

    def test_grad_lih_cms3ftlda22_sto3g_slow (self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     yes
>       mc_grad = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_diatomic_gradients.py:130: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.54728177, -0.21101854,  0.0074644 ],
         [-0.21101854,  1.58973415,  0.08792687],
         [ 0.0074...015242, -0.12033208],
       [ 0.14761893,  0.94371561, -0.29598902],
       [ 0.16984229,  0.27063427,  0.9475815 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_rohf_sanity _________________________

self = <pyscf.grad.test.test_pdft_diatomic_gradients.KnownValues testMethod=test_rohf_sanity>

    def test_rohf_sanity (self):
>       mc_grad = diatomic ('Li', 'H', 1.8, 'ftLDA,VWN3', '6-31g', 4, 2, 2, symmetry=True,
                            cas_irrep={'A1': 4}, spin=2)

pyscf/grad/test/test_pdft_diatomic_gradients.py:190: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/test/test_pdft_diatomic_gradients.py:46: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.259075  , -0.02441382],
         [-0.02441382,  1.19270248]],

        [[-0.02441382,  0.01733876],
    ...87940054],
       [ 0.87940054,  0.47608264]]), array([[ 0.47608264, -0.87940054],
       [ 0.87940054,  0.47608264]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_sa ______________________________

self = <pyscf.grad.test.test_pdft_h2co.KnownValues testMethod=test_sa>

    def test_sa (self):
        ref_nosymm = [-0.5126958322662911, -0.5156542636903004]
        ref_symm = [-0.512695920915627, -0.5156482433418408]
        for mol, ref in zip ((mol_nosymm, mol_symm), (ref_nosymm, ref_symm)):
            ref_conv, ref_df = ref
            mc_conv = get_mc_ref (mol, ri=False, sa2=True, mo0=mo0)
            mc_conv_grad = mc_conv.nuc_grad_method ()
            mc_df = get_mc_ref (mol, ri=True, sa2=True, mo0=mo0)
            mc_df_grad = mc_df.nuc_grad_method ()
            for lbl, mc_grad, ref in (('conv', mc_conv_grad, ref_conv), ('DF', mc_df_grad, ref_df)):
                with self.subTest (symm=mol.symmetry, eri=lbl):
>                   test = np.stack ((mc_grad.kernel (state=0),
                                      ^^^^^^^^^^^^^^^^^^^^^^^^
                                      mc_grad.kernel (state=1)), axis=0)

pyscf/grad/test/test_pdft_h2co.py:86: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.        ,  0.        , -0.        , -0.        ,  0.        , -0.        , -0.        ,  0.        , -0. ...  [ 0.95785604,  0.        ],
                [-0.26288592, -0.        ],
                [ 0.26288592,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_ss ______________________________

self = <pyscf.grad.test.test_pdft_h2co.KnownValues testMethod=test_ss>

    def test_ss (self):
        ref_nosymm = [-0.14738492029847025, -0.14788287172179898]
        ref_symm = [-0.14738492029577735, -0.14788570886155353]
        for mol, ref in zip ((mol_nosymm, mol_symm), (ref_nosymm, ref_symm)):
            ref_conv, ref_df = ref
            mc_conv = get_mc_ref (mol, ri=False, sa2=False, mo0=mo0)
            mc_conv_grad = mc_conv.nuc_grad_method ()
            mc_df = get_mc_ref (mol, ri=True, sa2=False, mo0=mo0)
            mc_df_grad = mc_df.nuc_grad_method ()
            for lbl, mc_grad, ref in (('conv', mc_conv_grad, ref_conv), ('DF', mc_df_grad, ref_df)):
                with self.subTest (symm=mol.symmetry, eri=lbl):
>                   test = mc_grad.kernel ()
                           ^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_pdft_h2co.py:72: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mcpdft.py:616: in kernel
    return super().kernel (**kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:166: in kernel
    LdotJnuc = self.get_LdotJnuc (self.Lvec, **kwargs)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:666: in get_LdotJnuc
    de_Lci = Lci_dot_dgci_dx(Lci, self.weights, self.base, mo_coeff=mo, ci=ci,
pyscf/grad/sacasscf.py:315: in Lci_dot_dgci_dx
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0.        ,  0. ...  [ 0.941392  ,  0.        ],
                [-0.29240936,  0.        ],
                [ 0.29240936,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_df_rhf_grad _________________________

self = <pyscf.grad.test.test_rhf.KnownValues testMethod=test_df_rhf_grad>

    def test_df_rhf_grad(self):
        g_scan = scf.RHF(mol).density_fit ().nuc_grad_method().as_scanner()
>       g = g_scan(mol)[1]
            ^^^^^^^^^^^

pyscf/grad/test/test_rhf.py:70: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:260: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:543: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...671,  0.00078095, -0.        ,
        -0.00647602,  0.        , -0.00251434, -0.00076189,  0.        ,  0.00144139]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_finite_diff_df_rhf_grad ___________________

self = <pyscf.grad.test.test_rhf.KnownValues testMethod=test_finite_diff_df_rhf_grad>

    def test_finite_diff_df_rhf_grad(self):
        mf = scf.RHF(mol).density_fit ()
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
>       g = mf.nuc_grad_method ().kernel(atmlst=range(mol.natm))
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_rhf.py:176: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:543: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...671,  0.00078095, -0.        ,
        -0.00647602,  0.        , -0.00251433, -0.00076188,  0.        ,  0.00144139]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_finite_diff_x2c_rhf_grad ___________________

self = <pyscf.grad.test.test_rhf.KnownValues testMethod=test_finite_diff_x2c_rhf_grad>

    def test_finite_diff_x2c_rhf_grad(self):
        mf = scf.RHF(mol).x2c()
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
>       g = grad.RHF(mf).kernel()
            ^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_rhf.py:126: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:64: in grad_elec
    h1ao = hcore_deriv(ia)
           ^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.51447848,   0.02135368,   0.00100961,  -0.00009752,  -0.00010958,   0.        ,   0.00000005,   0.       ...8669217,   0.14940985,  -0.09338241,   0.05538922,   0.02960141,   0.01241118,
          0.00265706]], shape=(60, 60))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_x2c_rhf_grad _________________________

self = <pyscf.grad.test.test_rhf.KnownValues testMethod=test_x2c_rhf_grad>

    def test_x2c_rhf_grad(self):
        h2o = gto.Mole()
        h2o.verbose = 0
        h2o.atom = [
            ['O' , (0. , 0.     , 0.)],
            [1   , (0. , -0.757 , 0.587)],
            [1   , (0. , 0.757  , 0.587)] ]
        h2o.basis = {'H': '631g',
                     'O': '631g',}
        h2o.symmetry = True
        h2o.build()
        mf = scf.RHF(h2o).x2c()
        mf.conv_tol = 1e-14
        e0 = mf.scf()
>       g1 = mf.Gradients().grad()
             ^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_rhf.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in grad
    ???
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:64: in grad_elec
    h1ao = hcore_deriv(ia)
           ^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.51447848,   0.02135368,   0.00100961,  -0.00009752,  -0.00010958,   0.        ,   0.00000005,   0.       ...8669217,   0.14940985,  -0.09338241,   0.05538922,   0.02960141,   0.01241118,
          0.00265706]], shape=(60, 60))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_finite_diff_df_rks_grad ___________________

self = <pyscf.grad.test.test_rks.KnownValues testMethod=test_finite_diff_df_rks_grad>

    def test_finite_diff_df_rks_grad(self):
        mf1 = mf.density_fit ().run ()
>       g = mf1.nuc_grad_method ().set (grid_response=True).kernel ()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_rks.py:233: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/rhf.py:53: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rks.py:75: in get_veff
    vj = ks_grad.get_j(mol, dm)
         ^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...978,  0.00073209,  0.        ,
        -0.00667478,  0.        , -0.00332939, -0.0009414 ,  0.        ,  0.00190354]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_finite_diff_df_rohf_grad ___________________

self = <pyscf.grad.test.test_rohf.KnownValues testMethod=test_finite_diff_df_rohf_grad>

    def test_finite_diff_df_rohf_grad(self):
        mf = scf.ROHF(mol).density_fit ()
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
        mf_grad = mf.nuc_grad_method ()
>       g = mf_grad.kernel()
            ^^^^^^^^^^^^^^^^

pyscf/grad/test/test_rohf.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uhf.py:48: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...815,  0.00146526,  0.0010564 , -0.00296381, -0.00023661,  0.00064697,  0.00029538,  0.00003009,
        -0.00040994]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_finite_diff_df_roks_grad ___________________

self = <pyscf.grad.test.test_roks.KnownValues testMethod=test_finite_diff_df_roks_grad>

    def test_finite_diff_df_roks_grad(self):
        mf = scf.ROKS(mol).density_fit ()
        mf.xc = 'b3lypg'
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
        mf_grad = mf.nuc_grad_method ()
>       g = mf_grad.kernel()
            ^^^^^^^^^^^^^^^^

pyscf/grad/test/test_roks.py:74: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uks.py:83: in get_veff
    vj, vk = ks_grad.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...146,  0.00148739,  0.00110205, -0.00316542, -0.00018432,  0.00069609,  0.00033161,  0.0000572 ,
        -0.000444  ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_symmetrize __________________________

self = <pyscf.grad.test.test_tdrhf_grad.KnownValues testMethod=test_symmetrize>

    def test_symmetrize(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry=True)
>       g = mol.RHF.run().TDA().run(nstates=1).Gradients().kernel(state=1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrhf_grad.py:204: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [...62,  0.        ],
       [ 0.00198915, -0.01060668, -0.05964006, -0.05813249, -0.39694226,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_tda_singlet _________________________

self = <pyscf.grad.test.test_tdrhf_grad.KnownValues testMethod=test_tda_singlet>

    def test_tda_singlet(self):
>       td = tdscf.TDA(mf).run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrhf_grad.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.18909082,  0.96145236],
       [-0.00271479,  0.09518426,  0.71615962, -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_tda_triplet _________________________

self = <pyscf.grad.test.test_tdrhf_grad.KnownValues testMethod=test_tda_triplet>

    def test_tda_triplet(self):
>       td = tdscf.TDA(mf).run(singlet=False, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrhf_grad.py:158: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.18909082,  0.96145236],
       [-0.00271479,  0.09518426,  0.71615962, -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_tdhf_singlet _________________________

self = <pyscf.grad.test.test_tdrhf_grad.KnownValues testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
>       td = tdscf.TDDFT(mf).run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrhf_grad.py:173: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.18909082,  0.96145236],
       [-0.00271479,  0.09518426,  0.71615962, -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_tdhf_triplet _________________________

self = <pyscf.grad.test.test_tdrhf_grad.KnownValues testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
>       td = tdscf.TDDFT(mf).run(singlet=False, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrhf_grad.py:188: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.18909082,  0.96145236],
       [-0.00271479,  0.09518426,  0.71615962, -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_tda_singlet_b3lyp_xcfun ___________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_singlet_b3lyp_xcfun>

    @unittest.skipIf(not hasattr(dft, 'xcfun'), 'xcfun not available')
    def test_tda_singlet_b3lyp_xcfun(self):
        mf = dft.RKS(mol)
        mf.xc = 'b3lyp5'
        mf._numint.libxc = dft.xcfun
        mf.conv_tol = 1e-14
        mf.scf()
    
        td = mf.TDA()
        td.nstates = nstates
>       e, z = td.kernel()
               ^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        ,  0.06067652,  0.97011741],
       [-0.00369089,  0.11456664,  0.64789329,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_tda_singlet_b88 _______________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_singlet_b88>

    def test_tda_singlet_b88(self):
>       td = tdscf.TDA(mf_gga).run(conv_tol=1e-6, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.        ,  0.8679309 , -0.44396293],
       [-0.0038855 ,  0.11715653,  0.62518172, -0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_tda_singlet_lda _______________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_singlet_lda>

    def test_tda_singlet_lda(self):
>       td = tdscf.TDA(mf_lda).run(conv_tol=1e-6, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:62: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.51403835,  0.84175544],
       [-0.00438958,  0.12909377,  0.64270028, -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_tda_singlet_mgga _______________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_singlet_mgga>

    def test_tda_singlet_mgga(self):
        mf = dft.RKS(mol)
        mf.xc = 'm06l'
        mf.conv_tol = 1e-14
        mf.kernel()
>       td = mf.TDA().run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:128: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.        , -0.20021211,  0.96357966],
       [-0.00329053,  0.12064273,  0.66505984,  0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_tda_triplet_b3lyp ______________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_triplet_b3lyp>

    def test_tda_triplet_b3lyp(self):
        mf = dft.RKS(mol)
        mf.xc = 'b3lyp5'
        mf.conv_tol = 1e-12
        mf.kernel()
>       td = tdscf.TDA(mf).run(singlet=False, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.26285476,  0.93579741],
       [-0.00369089,  0.11456664,  0.64789329,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_tda_triplet_lda _______________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tda_triplet_lda>

    def test_tda_triplet_lda(self):
>       td = tdscf.TDA(mf_lda).run(singlet=False, nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:68: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.        , -0.51403835,  0.84175544],
       [-0.00438958,  0.12909377,  0.64270028, -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tddft_lda __________________________

self = <pyscf.grad.test.test_tdrks_grad.KnownValues testMethod=test_tddft_lda>

    def test_tddft_lda(self):
>       td = tdscf.TDDFT(mf_lda).run(nstates=nstates, conv_tol=1e-8)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tdrks_grad.py:141: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rks.py:138: in kernel
    self.converged, w2, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rks.py:91: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs * (d_ia*2), orbv, orbo)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.        , 0.        , 0.        , 0.        , 0.        , 0.        ],
        [0.        , 0.        , 0....  , -0.        , -0.25701917,  0.42087772],
       [-0.00219479,  0.06454688,  0.32135014, -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_tda _____________________________

self = <pyscf.grad.test.test_tduhf_grad.KnownValues testMethod=test_tda>

    def test_tda(self):
>       td = tdscf.TDA(mf).run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduhf_grad.py:49: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.23259533,  0.20870411,  0.        ],
       [-0.00145851,  0.05829874,  0.        ,  0.        ,  0.29413557]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_tdhf _____________________________

self = <pyscf.grad.test.test_tduhf_grad.KnownValues testMethod=test_tdhf>

    def test_tdhf(self):
>       td = tdscf.TDDFT(mf).run(nstates=nstates, conv_tol=1e-6)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduhf_grad.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.23259533,  0.20870411,  0.        ],
       [-0.00145851,  0.05829874,  0.        ,  0.        ,  0.29413557]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_custom_xc __________________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_custom_xc>

    def test_custom_xc(self):
        mol = gto.Mole()
        mol.verbose = 0
        mol.atom = [
            ['H' , (0. , 0. , 1.804)],
            ['F' , (0. , 0. , 0.)], ]
        mol.unit = 'B'
        mol.basis = '631g'
        mol.charge = -2
        mol.spin = 2
        mol.build()
        mf = dft.UKS(mol).set(conv_tol=1e-14)
        mf.xc = '.2*HF + .8*b88, vwn'
        mf.grids.prune = False
        mf.kernel()
    
        td = mf.TDA()
        td.nstates = nstates
>       e, z = td.kernel()
               ^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:156: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0.],
        [0., 0., 0., 0.],
        [0., 0., 0., 0.],
        [0., 0., 0., 0.],
        [0., ...  ,  0.        ],
       [-0.0012717 , -0.02588963,  0.38105696, -0.        , -0.        , -0.4619898 , -0.0400476 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_range_separated _______________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_range_separated>

    def test_range_separated(self):
        mol = gto.M(atom="H; H 1 1.", basis='631g', verbose=0)
        mf = dft.UKS(mol).set(xc='CAMB3LYP')
        td = mf.apply(tdscf.TDA).set(nstates=nstates)
        tdg_scanner = td.nuc_grad_method().as_scanner()
>       g = tdg_scanner(mol, state=3)[1]
            ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/tdrhf.py:225: in __call__
    td_scanner(mol)
pyscf/tdscf/rhf.py:695: in __call__
    self.kernel(**kwargs)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[1., 0., 0.]],

       [[0., 1., 0.]],

       [[0., 0., 1.]],

       [[0., 0., 0.]],

       [[0., 0., 0.]]...497, -0.70240527, -1.26362619]]), array([[0.29773965],
       [0.32330336],
       [0.29773965],
       [0.32330336]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->opx', ['qo', 'opx']), ((1, 0), 'opx,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->opx', ['qo', 'opx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_tda_b88 ___________________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_tda_b88>

    def test_tda_b88(self):
>       td = tdscf.TDA(mf_gga).run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:73: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.30687962,  0.074059  , -0.        ],
       [-0.00201458,  0.06702981,  0.        ,  0.        ,  0.27323635]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_tda_lda ___________________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_tda_lda>

    def test_tda_lda(self):
>       td = tdscf.TDA(mf_lda).run(nstates=nstates)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:62: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.15087396,  0.28273449, -0.        ],
       [-0.00225069,  0.07067413,  0.        ,  0.        ,  0.27872952]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_tddft_b3lyp _________________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_tddft_b3lyp>

    def test_tddft_b3lyp(self):
        mf = dft.UKS(mol).set(conv_tol=1e-12)
        mf.xc = '.2*HF + .8*b88, vwn'
        mf.scf()
>       td = tdscf.TDDFT(mf).run(nstates=nstates, conv_tol=1e-6)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0....  ,  0.30813412,  0.04764416,  0.        ],
       [-0.00186943,  0.06470696, -0.        , -0.        ,  0.27474365]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tddft_lda __________________________

self = <pyscf.grad.test.test_tduks_grad.KnownValues testMethod=test_tddft_lda>

    def test_tddft_lda(self):
>       td = tdscf.TDDFT(mf_lda).run(nstates=nstates, conv_tol=1e-7)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_tduks_grad.py:84: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uks.py:152: in kernel
    self.converged, w2, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uks.py:102: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', dmsa, orbva, orboa)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [0., 0....  , -0.15087396,  0.28273449, -0.        ],
       [-0.00225069,  0.07067413,  0.        ,  0.        ,  0.27872952]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_finite_diff_df_uhf_grad ___________________

self = <pyscf.grad.test.test_uhf.KnownValues testMethod=test_finite_diff_df_uhf_grad>

    def test_finite_diff_df_uhf_grad(self):
        mf = scf.UHF(mol).density_fit ()
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
>       g = mf.nuc_grad_method ().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_uhf.py:149: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uhf.py:48: in get_veff
    vj, vk = self.get_jk(mol, dm)
             ^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:527: in get_jk
    return get_jk(self, mol, dm, hermi, with_j, with_k)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:212: in get_jk
    vjaux -= lib.einsum('xpq,mp,nq->mnxp', int2c_e1, rhoj, rhoj)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,mp,nq->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...048,  0.0003986 , -0.        , -0.0041744 , -0.        ,  0.00159044,
         0.00014052, -0.        , -0.00083451]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'nq,xpq->nxp', ['mp', 'nxp']), ((1, 0), 'nxp,mp->mnxp', ['mnxp'])]
contraction = ((2, 0), 'nq,xpq->nxp', ['mp', 'nxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_finite_diff_df_uks_grad ___________________

self = <pyscf.grad.test.test_uks.KnownValues testMethod=test_finite_diff_df_uks_grad>

    def test_finite_diff_df_uks_grad(self):
        mf1 = mf.density_fit ().run ()
>       g = mf1.nuc_grad_method().set(grid_response=True).kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_uks.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/rhf.py:409: in kernel
    de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/uhf.py:50: in grad_elec
    vhf = mf_grad.get_veff(mol, dm0)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/uks.py:77: in get_veff
    vj = ks_grad.get_j(mol, dm)
         ^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:534: in get_j
    return get_j(self, mol, dm, hermi)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/df/grad/rhf.py:293: in get_j
    vjaux[:,:,:,p0:p1] = lib.einsum('xwp,mw,np->mnxp',
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xwp,mw,np->mnxp'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ...312,  0.00049827, -0.        ,
        -0.00354548,  0.        , -0.0009129 , -0.00043953,  0.        ,  0.0002734 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mw,xwp->mxp', ['np', 'mxp']), ((1, 0), 'mxp,np->mnxp', ['mnxp'])]
contraction = ((1, 0), 'mw,xwp->mxp', ['np', 'mxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_as_scanner __________________________

self = <pyscf.grad.test.test_ump2.KnownValues testMethod=test_as_scanner>

    def test_as_scanner(self):
        pt = mp.MP2(mf)
        pt.frozen = [0,1,10,11,12]
        gscan = pt.nuc_grad_method().as_scanner()
>       e, g1 = gscan(mol)
                ^^^^^^^^^^

pyscf/grad/test/test_ump2.py:92: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mp2.py:244: in __call__
    de = self.kernel(mp_scanner.t2)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/mp2.py:308: in kernel
    de = self.grad_elec(t2, atmlst, verbose=log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/ump2.py:67: in grad_elec
    part_dm2ab = lib.einsum('ijab,pa,qb->ipqj', t2ab, orbva, orbvb)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijab,pa,qb->ipqj'
tensors = [array([[[[-0.        ,  0.        ,  0.03235336, -0.01126444,  0.        , -0.        ],
         [ 0.00155095, -0.  ...98,  0.09892495, -0.        ],
       [-0.        , -0.97692001,  1.33728916,  0.47519705, -0.24038947,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qb,ijab->jaiq', ['pa', 'jaiq']), ((1, 0), 'jaiq,pa->ipqj', ['ipqj'])]
contraction = ((2, 0), 'qb,ijab->jaiq', ['pa', 'jaiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_frozen ____________________________

self = <pyscf.grad.test.test_ump2.KnownValues testMethod=test_frozen>

    def test_frozen(self):
        pt = mp.MP2(mf)
        pt.frozen = [0,1,10,11,12]
        pt.max_memory = 1
        pt.kernel()
>       g1 = ump2_grad.Gradients(pt).kernel(pt.t2)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ump2.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mp2.py:308: in kernel
    de = self.grad_elec(t2, atmlst, verbose=log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/ump2.py:67: in grad_elec
    part_dm2ab = lib.einsum('ijab,pa,qb->ipqj', t2ab, orbva, orbvb)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijab,pa,qb->ipqj'
tensors = [array([[[[ 0.        ,  0.        ,  0.03235336, -0.01126444, -0.        ,  0.        ],
         [ 0.00155095,  0.  ...98,  0.09892494,  0.        ],
       [-0.        , -0.97692001,  1.33728916,  0.47519705, -0.24038946, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qb,ijab->jaiq', ['pa', 'jaiq']), ((1, 0), 'jaiq,pa->ipqj', ['ipqj'])]
contraction = ((2, 0), 'qb,ijab->jaiq', ['pa', 'jaiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_mp2_grad ___________________________

self = <pyscf.grad.test.test_ump2.KnownValues testMethod=test_mp2_grad>

    def test_mp2_grad(self):
        pt = mp.MP2(mf)
        pt.kernel()
>       g1 = pt.nuc_grad_method().kernel(pt.t2, atmlst=[0,1,2])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ump2.py:48: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mp2.py:308: in kernel
    de = self.grad_elec(t2, atmlst, verbose=log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/ump2.py:67: in grad_elec
    part_dm2ab = lib.einsum('ijab,pa,qb->ipqj', t2ab, orbva, orbvb)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijab,pa,qb->ipqj'
tensors = [array([[[[-0.        ,  0.        ,  0.00020805, -0.00003568, -0.        ,  0.        , -0.        ,  0.00050306, -0....-0.        , -0.97692001,  1.33728916,  0.47519705, -0.24038946, -0.        , -0.50799478, -0.99144411, -0.63119749]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qb,ijab->jiaq', ['pa', 'jiaq']), ((1, 0), 'jiaq,pa->ipqj', ['ipqj'])]
contraction = ((2, 0), 'qb,ijab->jiaq', ['pa', 'jiaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_mp2_grad_finite_diff _____________________

self = <pyscf.grad.test.test_ump2.KnownValues testMethod=test_mp2_grad_finite_diff>

    def test_mp2_grad_finite_diff(self):
        mol = gto.M(
            verbose = 0,
            atom = 'H 0 0 0; H 0 0 1.706',
            basis = '631g',
            unit='Bohr')
        mp_scanner = scf.UHF(mol).set(conv_tol=1e-14).apply(mp.MP2).as_scanner()
        e0 = mp_scanner(mol)
        mol = gto.M(
            verbose = 0,
            atom = 'H 0 0 0; H 0 0 1.704',
            basis = '631g',
            unit='Bohr')
        e1 = mp_scanner(mol)
        mol = gto.M(
            verbose = 0,
            atom = 'H 0 0 0; H 0 0 1.705',
            basis = '631g',
            unit='Bohr')
        mp_scanner(mol)
>       g1 = mp_scanner.nuc_grad_method().kernel()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/grad/test/test_ump2.py:74: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/mp2.py:308: in kernel
    de = self.grad_elec(t2, atmlst, verbose=log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/ump2.py:67: in grad_elec
    part_dm2ab = lib.einsum('ijab,pa,qb->ipqj', t2ab, orbva, orbvb)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijab,pa,qb->ipqj'
tensors = [array([[[[-0.06522171, -0.        ,  0.03206603],
         [-0.        , -0.03562838,  0.        ],
         [ 0.0320...513793,  1.24957185],
       [-0.15250383,  0.8335177 ,  1.02056428],
       [-1.37728191, -0.69513793, -1.24957185]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pa,ijab->ijbp', ['qb', 'ijbp']), ((1, 0), 'ijbp,qb->ipqj', ['ipqj'])]
contraction = ((1, 0), 'pa,ijab->ijbp', ['qb', 'ijbp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_gw_exact ___________________________

self = <pyscf.gw.test.test_gw.KnownValues testMethod=test_gw_exact>

    def test_gw_exact(self):
        mol = gto.Mole()
        mol.verbose = 7
        mol.output = '/dev/null'
        mol.atom = [
            ['O' , (0. , 0.     , 0.)],
            ['H' , (0. , -0.757 , 0.587)],
            ['H' , (0. , 0.757 , 0.587)]]
        mol.basis = 'cc-pvdz'
        mol.build()
    
        mf = dft.RKS(mol)
        mf.xc = 'hf'
        mf.kernel()
    
        nocc = mol.nelectron // 2
        nvir = mf.mo_energy.size - nocc
        td = tdscf.dRPA(mf)
        td.nstates = min(100, nocc*nvir)
>       td.kernel()

pyscf/gw/test/test_gw.py:68: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rks.py:138: in kernel
    self.converged, w2, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rks.py:91: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs * (d_ia*2), orbv, orbo)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[9.10736727, 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , ...97, -0.02328554, -0.03177645,  0.        ],
       [ 0.00048119, -0.02050168, -0.03267559,  0.00748959, -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->opx', ['qo', 'opx']), ((1, 0), 'opx,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->opx', ['qo', 'opx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_finite_diff_x2c_rhf_hess ___________________

self = <pyscf.hessian.test.test_rhf.KnownValues testMethod=test_finite_diff_x2c_rhf_hess>

    def test_finite_diff_x2c_rhf_hess(self):
        mf = scf.RHF(mol).x2c()
        mf.conv_tol = 1e-14
        e0 = mf.kernel()
>       hess = hessian.RHF(mf).kernel()
               ^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/hessian/test/test_rhf.py:67: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/hessian/rhf.py:94: in partial_hess_elec
    e1, ej, ek = _partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/hessian/rhf.py:168: in _partial_hess_ejk
    h1ao = hcore_deriv(ia, ja)
           ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_hess.py:44: in hcore_deriv
    h1 = get_h1_xmol(ia, ja)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_hess.py:195: in hcore_deriv
    h1i, s1i, e1i, c1i, x1i, s_nesc1i, R1i, c_fw1i = get_h1_etc(ia)
                                                     ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.61493508,  -0.02762147,  -0.0015746 ,  -0.00009346,   0.00012158,  -0.        ,  -0.00000022,   0.       ...9327144,   0.12925751,   0.04846175,   0.02076039,   0.00945827,   0.00376626,
          0.00088942]], shape=(80, 80))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________ KnownValues.test_vv10_only_hessian_density_fitting ______________

self = <pyscf.hessian.test.test_vv10_hessian.KnownValues testMethod=test_vv10_only_hessian_density_fitting>

    def test_vv10_only_hessian_density_fitting(self):
        mf = make_mf(mol, nlcgrid=(6, 50), vv10_only = True, density_fitting = True)
    
        print('test_vv10_only_hessian_density_fitting')
        # reference_hessian = numerical_d2enlc(mf)
        reference_hessian = np.array([[[[ 0.542168430863188 ,  0.0609222841019275,  0.405984842392626 ],
         [ 0.0608663024931344,  0.2411645990134659,  0.0172038828970544],
         [ 0.4059818139032778,  0.0171681571874416,  0.071982739693055 ]],
    
        [[ 0.0138624531238994, -0.030753281953011 , -0.011391700686314 ],
         [-0.0046718942045276, -0.3668973349446603, -0.0329731695137836],
         [-0.0077417098879456, -0.0420075016576149,  0.0212935375722978]],
    
        [[-0.5638612124752029, -0.0127755047237832, -0.4031785618546779],
         [-0.0421554120917378,  0.1456378880321796, -0.0166844553116663],
         [-0.4027474975891732, -0.0044523772413929, -0.0915300473287584]],
    
        [[ 0.0078303284871684, -0.0173934974137535,  0.008585420150975 ],
         [-0.0140389961968967, -0.0199051521382332,  0.032453741928784 ],
         [ 0.0045073935751039,  0.0292917217102895, -0.0017462299338744]]],
    
    
       [[[ 0.0138627725791984, -0.0044830416854325, -0.0077689479912046],
         [-0.0307033815374336, -0.3668782336108123, -0.0420316349443173],
         [-0.011416036342915 , -0.0329680821886669,  0.0213094739394681]],
    
        [[-0.0267047939085836,  0.0278498880152966,  0.0028205881821286],
         [ 0.0280123104940827,  0.4306583716680024,  0.0713229735657128],
         [ 0.002716706747629 ,  0.0713137343293369, -0.0188255899165046]],
    
        [[ 0.0216086238817859, -0.031129264683738 ,  0.0035280544075089],
         [-0.0042696833535416, -0.0574589407569825, -0.0113311991081222],
         [ 0.0060647834763117, -0.02382966993697  ,  0.0092297279771225]],
    
        [[-0.0087666025508359,  0.0077624183455471,  0.0014203053994022],
         [ 0.0069607543997652, -0.0063211972930188, -0.0179601395100537],
         [ 0.0026345461165422, -0.01451598221619  , -0.0117136120006411]]],
    
    
       [[[-0.5638547756169343, -0.0421853018996998, -0.4027489367187109],
         [-0.0127656104511598,  0.1456436572109254, -0.0044564700579786],
         [-0.4031782977184095, -0.0166777303007848, -0.0915248894605147]],
    
        [[ 0.0216136396733041, -0.0042396699795333,  0.0060505042513981],
         [-0.0310972333722112, -0.0574617112567566, -0.0238279645358164],
         [ 0.0034860909206118, -0.0113321365784458,  0.0092292669409133]],
    
        [[ 0.5454448936412781,  0.0467928278031216,  0.3963708627952034],
         [ 0.0467864996647194, -0.0872893943619224,  0.026974441280414 ],
         [ 0.3963719738691029,  0.0269737337457165,  0.0825801313625307]],
    
        [[-0.0032037577029076, -0.0003678559157838,  0.0003275696731087],
         [-0.0029236558411472, -0.000892551613535 ,  0.0013099933099392],
         [ 0.0033202329213777,  0.0010361331211073, -0.0002845088384884]]],
    
    
       [[[ 0.0078053031556946, -0.0140306109983612,  0.0045168348619118],
         [-0.0174043414807867, -0.0197821597556214,  0.0292915769945501],
         [ 0.0086166148194344,  0.0324541742315887, -0.0017644739562228]],
    
        [[-0.008832216989163 ,  0.0069423500521637,  0.0026415983758188],
         [ 0.0077126990719739, -0.0064333042244513, -0.0144527745323808],
         [ 0.00154617825978  , -0.0179540412803547, -0.0117113252550149]],
    
        [[-0.0031904972070951, -0.0029275652797534,  0.0033219078221514],
         [-0.0003700651405314, -0.000914282871356 ,  0.0010491373123589],
         [ 0.0003082802009224,  0.0013125269376357, -0.000284007220519 ]],
    
        [[ 0.0042174110524429,  0.010015826224008 , -0.0104803410539422],
         [ 0.0100617075471376,  0.0271297468399656, -0.0158879397739731],
         [-0.0104710732851121, -0.0158126598952257,  0.0137598064317013]]]])
    
>       test_hessian = analytical_d2enlc(mf)
                       ^^^^^^^^^^^^^^^^^^^^^

pyscf/hessian/test/test_vv10_hessian.py:565: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/test/test_vv10_hessian.py:110: in analytical_d2enlc
    analytical_hessian = hess_obj.kernel()
                         ^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:189: in _partial_hess_ejk
    int2c_ip_ip  = lib.einsum('xpq,qr,ysr->xyps', int2c_ip1, int2c_inv, int2c_ip1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xpq,qr,ysr->xyps'
tensors = [array([[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0. ....        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ,  0.        ]]],
      shape=(3, 190, 190))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'qr,xpq->xpr', ['ysr', 'xpr']), ((1, 0), 'xpr,ysr->xyps', ['xyps'])]
contraction = ((1, 0), 'qr,xpq->xpr', ['ysr', 'xpr'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_wb97xv_hessian ________________________

self = <pyscf.hessian.test.test_vv10_hessian.KnownValues testMethod=test_wb97xv_hessian>

    def test_wb97xv_hessian(self):
        mf = make_mf(mol, nlcgrid=(6, 50), vv10_only = False, density_fitting = True)
        # reference_hessian = numerical_d2enlc(mf)
        reference_hessian = np.array([[[[ 0.4988631231107599,  0.0489672839414368,  0.2660577198785319],
         [ 0.0489734877394676,  0.1897255830431988, -0.0078101261571928],
         [ 0.2660599405173159, -0.0078137822629998,  0.1868350936873875]],
    
        [[-0.051771569530977 , -0.0366657150712157, -0.0084571181140358],
         [ 0.0115135376406936, -0.1374562090887821,  0.0051198866219959],
         [-0.0021482104426498, -0.0056229068539082, -0.0457791297491239]],
    
        [[-0.4511626969443405, -0.0005718768824048, -0.2611939416498066],
         [-0.0440763711142544, -0.0213677280480606, -0.0269206001783928],
         [-0.2624601358143241, -0.0027332207694353, -0.1460975133965592]],
    
        [[ 0.0040769871449409, -0.0117313768899785,  0.0036000488370935],
         [-0.0164145086085088, -0.0309006412363977,  0.0296110518733794],
         [-0.0014482905957292,  0.0161724903490201,  0.0050415106733204]]],
    
    
       [[[-0.0517810751464731,  0.0115134106239978, -0.0021413970734963],
         [-0.0366680715491174, -0.137456690429083 , -0.0056334229160959],
         [-0.0084643006763585,  0.0051188671124081, -0.045771603517375 ]],
    
        [[ 0.0605579536767445,  0.0148391214169763,  0.0368378070428887],
         [ 0.0148416118147185,  0.1872218688099281,  0.0352017457353471],
         [ 0.0368422860602124,  0.03519618041814  ,  0.015470289529862 ]],
    
        [[ 0.0066125287137009, -0.0361419880820502, -0.0023317625458263],
         [ 0.0062373106164415, -0.0364063830698425,  0.0001598393409852],
         [ 0.0037036923532519, -0.0227040970159353,  0.001451774162442 ]],
    
        [[-0.0153913803045969,  0.0097899022819259, -0.0323681063152392],
         [ 0.0155889141273957, -0.0133553522042584, -0.0297307874967956],
         [-0.0320854087921818, -0.0176186038926551,  0.0288496001697447]]],
    
    
       [[[-0.451159345403962 , -0.0440801979015859, -0.2624618870713524],
         [-0.0005596911450967, -0.0213675101683464, -0.0027215831065464],
         [-0.2612002796613666, -0.0269246484547736, -0.1460934137018088]],
    
        [[ 0.0066130286903998,  0.0062411816443841,  0.003706422429528 ],
         [-0.0361560863584784, -0.0364033278010822, -0.0227120261816482],
         [-0.0023337153170974,  0.0001573468182414,  0.001453759111425 ]],
    
        [[ 0.4451884345406665,  0.0380248152018758,  0.2600027132105831],
         [ 0.0380226037735021,  0.058595325462707 ,  0.0247693793083981],
         [ 0.2600041998666036,  0.0247752873194784,  0.1450814677061985]],
    
        [[-0.0006382995647036, -0.0001875031252485, -0.001245653350801 ],
         [-0.001302387582558 , -0.0008200772848854,  0.0006668422152245],
         [ 0.0035264024371151,  0.0019895196946285, -0.0004391935750081]]],
    
    
       [[[ 0.0040892562166439, -0.0164117955323562, -0.0014552053189121],
         [-0.0117341212848565, -0.0308982989043471,  0.0161749134836575],
         [ 0.0036021915061912,  0.0296147042568862,  0.0050379575677328]],
    
        [[-0.015389526193503 ,  0.0156001358382341, -0.0320831071690675],
         [ 0.009787943389114 , -0.0133567006015411, -0.0176186446311233],
         [-0.0323661340360867, -0.0297316096826705,  0.0288474367043934]],
    
        [[-0.0006373766803236, -0.0013134771926215,  0.0035267654011628],
         [-0.000186969273841 , -0.0008195549733858,  0.0019887957584119],
         [-0.0012462138236913,  0.0006628131786202, -0.0004407752141056]],
    
        [[ 0.0119453748912424,  0.0021267717670859,  0.0300156238953186],
         [ 0.0021290136149599,  0.0450750641534936, -0.0005457257277741],
         [ 0.0300147763035441, -0.0005453235773223, -0.0334444976666792]]]])
    
>       test_hessian = analytical_d2enlc(mf)
                       ^^^^^^^^^^^^^^^^^^^^^

pyscf/hessian/test/test_vv10_hessian.py:639: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/hessian/test/test_vv10_hessian.py:110: in analytical_d2enlc
    analytical_hessian = hess_obj.kernel()
                         ^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.        , -0.... 0.00159291,  0.0001051 , -0.00249504, -0.00647684, -0.00181934, -0.01175745, -0.00699625,  0.00362396,  0.00717785]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_3operands __________________________

self = <pyscf.lib.test.test_einsum.KnownValues testMethod=test_3operands>

    def test_3operands(self):
        a = numpy.random.random((7,1,3,4)) + 1j
        b = numpy.random.random((2,4,5,7))
        c = numpy.random.random((2,8,3,6))
        c0 = numpy.einsum('abcd,fdea,ficj->iebj', a, b, c)
>       c1 = einsum('abcd,fdea,ficj->iebj', a, b, c)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lib/test/test_einsum.py:124: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'abcd,fdea,ficj->iebj'
tensors = [array([[[[0.41584872+1.j, 0.61668507+1.j, 0.23366614+1.j, 0.10196726+1.j],
         [0.51585702+1.j, 0.47714099+1.j, ...825859, 0.03972871, 0.07033344],
         [0.47400629, 0.34916741, 0.93725206, 0.48956496, 0.53964911, 0.89526037]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'fdea,abcd->bfce', ['ficj', 'bfce']), ((1, 0), 'bfce,ficj->iebj', ['iebj'])]
contraction = ((1, 0), 'fdea,abcd->bfce', ['ficj', 'bfce'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_3operands1 __________________________

self = <pyscf.lib.test.test_einsum.KnownValues testMethod=test_3operands1>

    def test_3operands1(self):
        a = numpy.random.random((2,2,2,2)) + 1j
        b = numpy.random.random((2,2,2,2))
        c = numpy.random.random((2,2,2,2))
        c0 = numpy.einsum('abcd,acde,adef->ebf', a, b, c)
>       c1 = einsum('abcd,acde,adef->ebf', a, b, c)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lib/test/test_einsum.py:133: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'abcd,acde,adef->ebf'
tensors = [array([[[[0.44663505+1.j, 0.87703439+1.j],
         [0.25358175+1.j, 0.2738097 +1.j]],

        [[0.32836139+1.j, 0.5...600849],
         [0.03985993, 0.13479312]],

        [[0.1934164 , 0.3356638 ],
         [0.05231295, 0.60511678]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'acde,abcd->abde', ['adef', 'abde']), ((1, 0), 'abde,adef->ebf', ['ebf'])]
contraction = ((1, 0), 'acde,abcd->abde', ['adef', 'abde'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_3operands2 __________________________

self = <pyscf.lib.test.test_einsum.KnownValues testMethod=test_3operands2>

    def test_3operands2(self):
        a = numpy.random.random(4)
        ab = numpy.random.rand(4, 5)
        b = numpy.random.random(5)
        c0 = numpy.einsum('i,ij,j->ij', a, ab, b)
>       c1 = einsum('i,ij,j->ij', a, ab, b)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lib/test/test_einsum.py:142: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'i,ij,j->ij'
tensors = [array([0.51206103, 0.61746101, 0.43235559, 0.84770047]), array([[0.45405906, 0.01540352, 0.87306815, 0.65620155, 0.82...0.04329094, 0.48644074, 0.23941104, 0.95247378]]), array([0.94389263, 0.613934  , 0.9734874 , 0.34486134, 0.89785072])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1, 0), 'j,ij,i->ij', ['ij'])]
contraction = ((2, 1, 0), 'j,ij,i->ij', ['ij'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_4operands __________________________

self = <pyscf.lib.test.test_einsum.KnownValues testMethod=test_4operands>

    def test_4operands(self):
        a = numpy.random.random((30,40,5,10))
        b = numpy.random.random((10,30,5,20))
        c = numpy.random.random((10,20,20))
        d = numpy.random.random((20,10))
>       f = lib.einsum('ijkl,xiky,ayp,px->ajl', a,b,c,d, optimize=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lib/test/test_einsum.py:236: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijkl,xiky,ayp,px->ajl'
tensors = [array([[[[0.43459497, 0.23581464, 0.94082796, 0.68421805, 0.06491159, 0.87042486, 0.70138029, 0.60492687, 0.7323749 ,...2125907, 0.36054459, 0.34156214, 0.08498324, 0.86527843, 0.96558069, 0.96139102, 0.74496124, 0.80788408, 0.93299308]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((3, 2), 'px,ayp->axy', ['ijkl', 'xiky', 'axy']), ((2, 1), 'axy,xiky->kai', ['ijkl', 'kai']), ((1, 0), 'kai,ijkl->ajl', ['ajl'])]
contraction = ((3, 2), 'px,ayp->axy', ['ijkl', 'xiky', 'axy'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_ibo_PM ____________________________

self = <pyscf.lo.test.test_ibo.KnownValues testMethod=test_ibo_PM>

    def test_ibo_PM(self):
        mf = scf.RHF(mol).run()
>       b = ibo.ibo(mol, mf.mo_coeff[:,mf.mo_occ>0], locmethod='PM', exponent=4).kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lo/test/test_ibo.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/boys.py:63: in kernel
    u, g_orb, stat = next(rotaiter)
                     ^^^^^^^^^^^^^^
pyscf/soscf/ciah.py:123: in rotate_orb_cc
    in davidson_cc(h_op, g_op, precond, x0_guess,
pyscf/soscf/ciah.py:222: in davidson_cc
    ax.append(h_op(x0))
              ^^^^^^^^
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[ 1.00087829,  0.85448942,  1.        ,  0.25649668,  0.5610601 ],
       [-0.        ,  0.00001665, -0.      ...  , -0.        ,  0.        , -0.        ],
       [ 0.04451056, -0.31630602, -0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kj,xik->xij', ['xj', 'xij']), ((1, 0), 'xij,xj->ij', ['ij'])]
contraction = ((2, 1), 'kj,xik->xij', ['xj', 'xij'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_pipek ____________________________

self = <pyscf.lo.test.test_localizer.KnownValues testMethod=test_pipek>

    def test_pipek(self):
        idx = numpy.array([17,20,21,22,23,30,36,41,42,47,48,49])-1
        # Initial guess from Boys localization. Otherwise uncertainty between
        # two solutions found in PM kernel
        mo = boys.Boys(mol, mf.mo_coeff[:,idx]).kernel()
        loc = pipek.PipekMezey(mol, mo)
        loc.max_cycle = 100
>       mo = loc.kernel()
             ^^^^^^^^^^^^

pyscf/lo/test/test_localizer.py:86: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/boys.py:63: in kernel
    u, g_orb, stat = next(rotaiter)
                     ^^^^^^^^^^^^^^
pyscf/soscf/ciah.py:123: in rotate_orb_cc
    in davidson_cc(h_op, g_op, precond, x0_guess,
pyscf/soscf/ciah.py:222: in davidson_cc
    ax.append(h_op(x0))
              ^^^^^^^^
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0.        , 0...369,  0.02613749,  0.00000013, -0.00206889,  0.00424117,  0.00692391,  0.0048476 ,
        -0.00448304,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xik,xj->ijk', ['kj', 'ijk']), ((1, 0), 'ijk,kj->ij', ['ij'])]
contraction = ((1, 0), 'xik,xj->ijk', ['kj', 'ijk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_pipek_becke_scheme ______________________

self = <pyscf.lo.test.test_localizer.KnownValues testMethod=test_pipek_becke_scheme>

    def test_pipek_becke_scheme(self):
        loc = pipek.PipekMezey(h2o, mf_h2o.mo_coeff[:,3:8])
        loc.pop_method = 'becke'
>       mo = loc.kernel()
             ^^^^^^^^^^^^

pyscf/lo/test/test_localizer.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/boys.py:63: in kernel
    u, g_orb, stat = next(rotaiter)
                     ^^^^^^^^^^^^^^
pyscf/soscf/ciah.py:123: in rotate_orb_cc
    in davidson_cc(h_op, g_op, precond, x0_guess,
pyscf/soscf/ciah.py:222: in davidson_cc
    ax.append(h_op(x0))
              ^^^^^^^^
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[0.83786353, 0.79624422, 0.22174502, 0.25217888, 0.14588192],
       [0.0810682 , 0.12183445, 0.73112766, 0.08...85, -0.15312548,  0.        , -0.22024624],
       [ 0.        , -0.03470319, -0.27933718,  0.22024624,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kj,xik->xij', ['xj', 'xij']), ((1, 0), 'xij,xj->ij', ['ij'])]
contraction = ((2, 1), 'kj,xik->xij', ['xj', 'xij'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_pipek_exp4 __________________________

self = <pyscf.lo.test.test_localizer.KnownValues testMethod=test_pipek_exp4>

    def test_pipek_exp4(self):
        loc = pipek.PipekMezey(h2o, mf_h2o.mo_coeff[:,3:8])
        loc.exponent = 4
        loc.max_cycle = 100
>       mo = loc.kernel()
             ^^^^^^^^^^^^

pyscf/lo/test/test_localizer.py:108: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/boys.py:63: in kernel
    u, g_orb, stat = next(rotaiter)
                     ^^^^^^^^^^^^^^
pyscf/soscf/ciah.py:123: in rotate_orb_cc
    in davidson_cc(h_op, g_op, precond, x0_guess,
pyscf/soscf/ciah.py:222: in davidson_cc
    ax.append(h_op(x0))
              ^^^^^^^^
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[1.        , 0.87561492, 0.02853584, 0.03482476, 0.0000311 ],
       [0.        , 0.00004241, 0.32513859, 0.00...09, -0.15668413,  0.        , -0.17489153],
       [ 0.        , -0.34872412, -0.31818743,  0.17489153,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kj,xik->xij', ['xj', 'xij']), ((1, 0), 'xij,xj->ij', ['ij'])]
contraction = ((2, 1), 'kj,xik->xij', ['xj', 'xij'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ Water.test_grad_hess _____________________________

self = <pyscf.lo.test.test_pipek.Water testMethod=test_grad_hess>

    def test_grad_hess(self):
        ''' Test for `get_grad` and `gen_g_hop`
        '''
        mol = self.mol
        s = mol.intor_symmetric('int1e_ovlp')
        mo_coeff = lo.orth.schmidt(s)
    
        mo_idx = [1,6,9]
        mo_coeff = mo_coeff[:,mo_idx]
        norb = mo_coeff.shape[1]
        u0 = np.eye(norb)
    
        mlo = lo.pipek.PipekMezey(mol, mo_coeff)
        x0 = mlo.pack_uniq_var(np.zeros((norb,norb)))
    
        step_length = 1e-3
        precision = 4
    
        for exponent in [2,3,4]:
            mlo.set(exponent=exponent)
            g = mlo.get_grad(u0)
            g1, h_op, h_diag = mlo.gen_g_hop(u0)
    
            self.assertAlmostEqual(abs(g-g1).max(), 0, 6)
    
            H = np.zeros((norb,norb))
            for i in range(norb):
                xi = np.zeros(norb)
                xi[i] = 1
>               H[:,i] = h_op(xi)
                         ^^^^^^^^

pyscf/lo/test/test_pipek.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[0.91936586, 0.01696848, 0.02551951],
       [0.01629409, 0.92096626, 0.96965883],
       [0.06334554, 0.00003...  [ 0.00218541,  0.01725941,  0.00480237]]]), array([[ 0., -1.,  0.],
       [ 1.,  0.,  0.],
       [ 0.,  0.,  0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xik,xj->ijk', ['kj', 'ijk']), ((1, 0), 'ijk,kj->ij', ['ij'])]
contraction = ((1, 0), 'xik,xj->ijk', ['kj', 'ijk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_livvo_PM ___________________________

self = <pyscf.lo.test.test_vvo.KnownValues testMethod=test_livvo_PM>

    def test_livvo_PM(self):
        mf = scf.RHF(mol).run()
        nocc = numpy.sum(mf.mo_occ>0)
>       b = vvo.livvo(mol, mf.mo_coeff[:,0:nocc], mf.mo_coeff[:,nocc:], locmethod='PM', exponent=4).kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/lo/test/test_vvo.py:71: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lo/boys.py:63: in kernel
    u, g_orb, stat = next(rotaiter)
                     ^^^^^^^^^^^^^^
pyscf/soscf/ciah.py:123: in rotate_orb_cc
    in davidson_cc(h_op, g_op, precond, x0_guess,
pyscf/soscf/ciah.py:222: in davidson_cc
    ax.append(h_op(x0))
              ^^^^^^^^
pyscf/lo/pipek.py:248: in h_op
    j1 = lib.einsum('xj,xik,kj->ij', popexp1, projR, xR)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xj,xik,kj->ij'
tensors = [array([[0.01154281, 0.04847902],
       [0.05762956, 0.0322865 ],
       [0.058294  , 0.03183876]]), array([[[ 0.2259...963134],
        [ 0.36963134,  0.31694606]]]), array([[ 0.        ,  0.00321971],
       [-0.00321971,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xik,xj->ijk', ['kj', 'ijk']), ((1, 0), 'ijk,kj->ij', ['ij'])]
contraction = ((1, 0), 'xik,xj->ijk', ['kj', 'ijk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_lih_cms2ftlda22 _______________________

self = <pyscf.mcpdft.test.test_cmspdft.KnownValues testMethod=test_lih_cms2ftlda22>

    def test_lih_cms2ftlda22(self):
        # Reference values from OpenMolcas v22.02, tag 177-gc48a1862b
        # Ignoring the PDFT energies and final states because of grid nonsense
>       mc = get_lih(1.5)
             ^^^^^^^^^^^^

pyscf/mcpdft/test/test_cmspdft.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_cmspdft.py:62: in get_lih
    mc = mc.multi_state([0.5, 0.5], "cms").run(conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_lih_cms2mc2322 ________________________

self = <pyscf.mcpdft.test.test_cmspdft.KnownValues testMethod=test_lih_cms2mc2322>

    def test_lih_cms2mc2322(self):
>       mc = get_lih(1.5, fnal="MC23")
             ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_cmspdft.py:155: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_cmspdft.py:62: in get_lih
    mc = mc.multi_state([0.5, 0.5], "cms").run(conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.mcpdft.test.test_cmspdft.KnownValues testMethod=test_scanner>

    def test_scanner(self):
>       mc1 = get_lih(1.5)
              ^^^^^^^^^^^^

pyscf/mcpdft/test/test_cmspdft.py:146: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_cmspdft.py:62: in get_lih
    mc = mc.multi_state([0.5, 0.5], "cms").run(conv_tol=1e-8)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.09509972, 0.18299461],
         [0.18299461, 1.56156176]],

        [[0.18299461, 0.03646495],
         [...46891756],
       [ 0.46891756,  0.88324194]]), array([[ 0.88324194, -0.46891756],
       [ 0.46891756,  0.88324194]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_h2_cms2ftlda22_631g _____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_h2_cms2ftlda22_631g>

    def test_h2_cms2ftlda22_631g (self):
>       e = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', '6-31G', 2, 2, 2)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[1.99764075, 0.        ],
         [0.        , 1.88438256]],

        [[0.        , 0.14946626],
         [...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_h2_cms2ftlda22_sto3g _____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_h2_cms2ftlda22_sto3g>

    def test_h2_cms2ftlda22_sto3g (self):
>       e = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:109: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.31567201, 0.        ],
         [0.        , 2.3243598 ]],

        [[0.        , 0.20340799],
         [...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_h2_cms3ftlda22_631g _____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_h2_cms3ftlda22_631g>

    def test_h2_cms3ftlda22_631g (self):
>       e = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', '6-31G', 2, 2, 3)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:120: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.98414506,  0.        , -0.04610065],
         [ 0.        ,  1.89275964, -0.        ],
         [-0.0461...000001,  0.33191416],
       [-0.00000001,  1.        , -0.00000001],
       [-0.33191416,  0.00000001,  0.9433096 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_h2_cms3ftlda22_sto3g _____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_h2_cms3ftlda22_sto3g>

    def test_h2_cms3ftlda22_sto3g (self):
>       e = diatomic ('H', 'H', 1.3, 'ftLDA,VWN3', 'STO-3G', 2, 2, 3)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:98: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.31567201,  0.        ,  0.00543069],
         [ 0.        ,  2.3243598 , -0.        ],
         [ 0.0054...000001,  0.49079075],
       [-0.00000001,  1.        , -0.00000001],
       [-0.49079075,  0.        ,  0.87127747]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_lih_cms2ftlda22_sto3g ____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_lih_cms2ftlda22_sto3g>

    def test_lih_cms2ftlda22_sto3g (self):
>       e = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:153: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59222469, -0.24773984],
         [-0.24773984,  1.50490458]],

        [[-0.24773984,  0.1216801 ],
    ...12092239],
       [-0.12092239,  0.99266196]]), array([[ 0.99266196,  0.12092239],
       [-0.12092239,  0.99266196]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_lih_cms2ftlda22_sto3g_df ___________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_lih_cms2ftlda22_sto3g_df>

    def test_lih_cms2ftlda22_sto3g_df (self):
>       e = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 2, density_fit=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:175: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59448221, -0.24786989],
         [-0.24786989,  1.50346521]],

        [[-0.24786989,  0.12118063],
    ...12526222],
       [-0.12526222,  0.99212367]]), array([[ 0.99212367,  0.12526222],
       [-0.12526222,  0.99212367]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_lih_cms2ftlda44_sto3g ____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_lih_cms2ftlda44_sto3g>

    def test_lih_cms2ftlda44_sto3g (self):
>       e = diatomic ('Li', 'H', 1.8, 'ftLDA,VWN3', 'STO-3G', 4, 4, 2, symmetry=True, cas_irrep={'A1': 4})
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:142: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[11.26065239, -0.09447237],
         [-0.09447237, 10.95773081]],

        [[-0.09447237,  0.02218102],
    ...39313965],
       [-0.39313965,  0.91947878]]), array([[ 0.91947878,  0.39313965],
       [-0.39313965,  0.91947878]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_lih_cms2ftpbe22_sto3g ____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_lih_cms2ftpbe22_sto3g>

    def test_lih_cms2ftpbe22_sto3g (self):
>       e = diatomic ('Li', 'H', 2.5, 'ftPBE', 'STO-3G', 2, 2, 2)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:164: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.59222469, -0.24773984],
         [-0.24773984,  1.50490458]],

        [[-0.24773984,  0.1216801 ],
    ...12092239],
       [-0.12092239,  0.99266196]]), array([[ 0.99266196,  0.12092239],
       [-0.12092239,  0.99266196]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_lih_cms3ftlda22_sto3g ____________________

self = <pyscf.mcpdft.test.test_diatomic_energies.KnownValues testMethod=test_lih_cms3ftlda22_sto3g>

    def test_lih_cms3ftlda22_sto3g (self):
>       e = diatomic ('Li', 'H', 2.5, 'ftLDA,VWN3', 'STO-3G', 2, 2, 3)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcpdft/test/test_diatomic_energies.py:183: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcpdft/test/test_diatomic_energies.py:88: in diatomic
    mc.kernel (mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.54728179, -0.21101851,  0.0074644 ],
         [-0.21101851,  1.58973443,  0.08792695],
         [ 0.0074...01531 , -0.12033229],
       [ 0.14761945,  0.9437154 , -0.29598944],
       [ 0.16984274,  0.27063454,  0.94758134]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________ KnownValues.test_make_natural_orbitals_from_restricted ____________

self = <pyscf.mcscf.test.test_addons.KnownValues testMethod=test_make_natural_orbitals_from_restricted>

    def test_make_natural_orbitals_from_restricted(self):
        from pyscf import mp, ci, cc
        npt = numpy.testing
    
        mol = gto.M(atom = 'C 0 0 0; O 0 0 1.2', basis = '3-21g', spin = 0)
        myhf = scf.RHF(mol).run()
        ncas, nelecas = (8, 10)
        mymc = mcscf.CASCI(myhf, ncas, nelecas)
    
        # Test MP2
        # Trusted results from ORCA v4.2.1
        rmp2_noons = [1.99992732,1.99989230,1.99204357,1.98051334,1.96825487,1.94377615,1.94376239,0.05792320,0.05791037,0.02833335,0.00847013,0.00531989,0.00420320,0.00420280,0.00257965,0.00101638,0.00101606,0.00085503]
        mymp = mp.MP2(myhf).run()
>       noons, natorbs = mcscf.addons.make_natural_orbitals(mymp)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcscf/test/test_addons.py:215: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcscf/addons.py:327: in make_natural_orbitals
    rdm1 = method_obj.make_rdm1(ao_repr=True)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/mp2.py:171: in make_rdm1
    return ccsd_rdm._make_rdm1(mp, (doo, dov, dvo, dvv), with_frozen=with_frozen,
pyscf/cc/ccsd_rdm.py:275: in _make_rdm1
    dm1 = lib.einsum('pi,ij,qj->pq', mo, dm1, mo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,ij,qj->pq'
tensors = [array([[ 0.0002504 ,  0.98626273, -0.1112472 ,  0.15018705, -0.        ,  0.        , -0.14232497,  0.        , -0.  ...767,
         0.        ,  0.        ,  0.45854705,  0.00332605,  0.        ,  0.        ,  1.31767527, -0.95333686]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ij,pi->jp', ['qj', 'jp']), ((1, 0), 'jp,qj->pq', ['pq'])]
contraction = ((1, 0), 'ij,pi->jp', ['qj', 'jp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________ KnownValues.test_make_natural_orbitals_from_unrestricted ___________

self = <pyscf.mcscf.test.test_addons.KnownValues testMethod=test_make_natural_orbitals_from_unrestricted>

    def test_make_natural_orbitals_from_unrestricted(self):
        from pyscf import mp, ci, cc
        npt = numpy.testing
    
        mol = gto.M(atom = 'O 0 0 0; O 0 0 1.2', basis = '3-21g', spin = 2)
        myhf = scf.UHF(mol).run()
        ncas, nelecas = (8, 12)
        mymc = mcscf.CASCI(myhf, ncas, nelecas)
    
        # Test UHF
        # The tests below are only to ensure that `make_natural_orbitals` can
        # run at all since we've confirmed above that the NOONs are correct for MP2
        mcscf.addons.make_natural_orbitals(myhf)
    
        # Test MP2
        # Trusted results from ORCA v4.2.1
        rmp2_noons = [1.99992786,1.99992701,1.99414062,1.98906552,1.96095173,1.96095165,1.95280755,1.02078458,1.02078457,0.04719006,0.01274288,0.01274278,0.00728679,0.00582683,0.00543964,0.00543962,0.00290772,0.00108258]
        mymp = mp.UMP2(myhf).run()
>       noons, natorbs = mcscf.addons.make_natural_orbitals(mymp)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mcscf/test/test_addons.py:249: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mcscf/addons.py:327: in make_natural_orbitals
    rdm1 = method_obj.make_rdm1(ao_repr=True)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/ump2.py:266: in make_rdm1
    return uccsd_rdm._make_rdm1(mp, d1, with_frozen=with_frozen, ao_repr=ao_repr)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd_rdm.py:437: in _make_rdm1
    dm1a = lib.einsum('pi,ij,qj->pq', mo_a, dm1a, mo_a)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,ij,qj->pq'
tensors = [array([[-0.69518127,  0.69473368, -0.16908481, -0.18493255, -0.        ,  0.        , -0.05889934, -0.        , -0.  ...414,
         0.        ,  0.        ,  1.32315367,  0.        ,  0.        , -0.72779217,  0.18144185,  1.07199345]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ij,pi->jp', ['qj', 'jp']), ((1, 0), 'jp,qj->pq', ['pq'])]
contraction = ((1, 0), 'ij,pi->jp', ['qj', 'jp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________ KnownValues.test_ss_s0_ethylene_zero_init_veloc ________________

self = <pyscf.md.test.test_velocverlet.KnownValues testMethod=test_ss_s0_ethylene_zero_init_veloc>

    def test_ss_s0_ethylene_zero_init_veloc(self):
        driver = md.NVE(casscf_scanner, dt=5, steps=10)
    
>       driver.kernel()

pyscf/md/test/test_velocverlet.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/md/integrators.py:307: in kernel
    return kernel(self, verbose=log)
           ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/md/integrators.py:103: in kernel
    for iteration, frame in enumerate(integrator):
                            ^^^^^^^^^^^^^^^^^^^^^
pyscf/md/integrators.py:360: in __next__
    current_frame = self._next()
                    ^^^^^^^^^^^^
pyscf/md/integrators.py:464: in _next
    next_epot, next_accel = self._compute_accel()
                            ^^^^^^^^^^^^^^^^^^^^^
pyscf/md/integrators.py:481: in _compute_accel
    e_tot, grad = self.scanner(self.mol)
                  ^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.00000217,  0.00009361,  0.0010108 ,  0.00010683,  0.00230706,  0.00131642, -0.00000141, -0.00003056, -0.0...0.01095665],
       [-0.00030528, -0.00047374],
       [ 0.01347588,  0.01166587],
       [-0.00047053,  0.00134125]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_fock_response ________________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_fock_response>

    def test_fock_response(self):
        nmo = mf.mo_coeff.shape[1]
        nocc = numpy.count_nonzero(mf.mo_occ > 0)
        eri = mf.mol.ao2mo(mo_coeffs=mf.mo_coeff, intor='int2e', aosym=1).reshape((nmo,)*4)
        # test Fock response of a fully dimensioned density matrix
        dmfull = numpy.random.random((nmo, nmo))
>       Rvo = fock_response_rhf(self.mf, dmfull)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:148: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70069598,  0.70055352, -0.19976736,  0.15270697, -0.        ,  0.01319626,  0.        ,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_memory ____________________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_memory>

    def test_memory(self):
        # Dummy class to set a very low memory limit.
        class fakeDFMP2(DFMP2):
            _mem_kb = 0
            @property
            def max_memory(self):
                return lib.current_memory()[0] + 1e-3 * self._mem_kb
            @max_memory.setter
            def max_memory(self, val):
                pass
        with fakeDFMP2(self.mf) as pt:
            E, natocc_ur, natocc_re = None, None, None
            pt.cphf_tol = 1e-12
            # Try very low amounts of memory (in kB) until there is no failure.
            # Assume it should certainly work before 1 MB is reached.
            for m in range(20, 1000, 20):
                pt._mem_kb = m
                try:
                    E = pt.kernel()
                except MemoryError:
                    pass
                else:
                    break
            for m in range(4, 1000, 4):
                pt._mem_kb = m
                try:
                    natocc_ur = pt.make_natorbs()[0]
                except MemoryError:
                    pass
                else:
                    break
            for m in range(20, 1000, 20):
                pt._mem_kb = m
                try:
>                   natocc_re = pt.make_natorbs(relaxed=True)[0]
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:256: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:195: in make_natorbs
    dm = self.make_rdm1(relaxed=relaxed, ao_repr=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:167: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:465: in make_rdm1
    Lvo -= fock_response_rhf(mp2._scf, rdm1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70069598,  0.70055352, -0.19976736,  0.15270697, -0.        ,  0.01319626,  0.        ,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_natorbs_relaxed _______________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_natorbs_relaxed>

    def test_natorbs_relaxed(self):
        mol = self.mf.mol
        with DFMP2(self.mf) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:178: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:195: in make_natorbs
    dm = self.make_rdm1(relaxed=relaxed, ao_repr=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:167: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:465: in make_rdm1
    Lvo -= fock_response_rhf(mp2._scf, rdm1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70069598,  0.70055352, -0.19976736,  0.15270697, -0.        ,  0.01319626,  0.        ,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_natorbs_relaxed_fc ______________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_natorbs_relaxed_fc>

    def test_natorbs_relaxed_fc(self):
        mol = self.mf.mol
        with DFMP2(self.mf, frozen=2) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:193: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:195: in make_natorbs
    dm = self.make_rdm1(relaxed=relaxed, ao_repr=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:167: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:465: in make_rdm1
    Lvo -= fock_response_rhf(mp2._scf, rdm1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70069598,  0.70055352, -0.19976736,  0.15270697, -0.        ,  0.01319626,  0.        ,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_natorbs_relaxed_fclist ____________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_natorbs_relaxed_fclist>

    def test_natorbs_relaxed_fclist(self):
        for arr in self.mf.mo_coeff.T, self.mf.mo_occ, self.mf.mo_energy:
            arr[[0, 2]] = arr[[2, 0]]
            arr[[1, 6]] = arr[[6, 1]]
        mol = self.mf.mol
        with DFMP2(self.mf, frozen=[2, 6]) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:211: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:195: in make_natorbs
    dm = self.make_rdm1(relaxed=relaxed, ao_repr=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:167: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:465: in make_rdm1
    Lvo -= fock_response_rhf(mp2._scf, rdm1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[-0.19976736,  0.        ,  0.70069598,  0.15270697, -0.        ,  0.01319626,  0.70055352,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_scs_natorbs_relaxed _____________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_scs_natorbs_relaxed>

    def test_scs_natorbs_relaxed(self):
        mol = self.mf.mol
        with SCSMP2(self.mf) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:289: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:195: in make_natorbs
    dm = self.make_rdm1(relaxed=relaxed, ao_repr=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:167: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:465: in make_rdm1
    Lvo -= fock_response_rhf(mp2._scf, rdm1)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:743: in fock_response_rhf
    dmao = lib.einsum('xp,pq,yq->xy', mo_coeff, dm, mo_coeff)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70069598,  0.70055352, -0.19976736,  0.15270697, -0.        ,  0.01319626,  0.        ,  0.        ,  0.  ...4 ,  0.        ,  0.        , -0.47498646,  0.41216157, -0.03739739, -0.51110057, -0.16183004]],
      shape=(48, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_solve_cphf __________________________

self = <pyscf.mp.test.test_dfmp2_native.KnownValues testMethod=test_solve_cphf>

    def test_solve_cphf(self):
        nmo = mf.mo_coeff.shape[1]
        nocc = numpy.count_nonzero(self.mf.mo_occ > 0)
        nvirt = nmo - nocc
        # test if the CPHF solution is valid
        Lai = numpy.random.random((nvirt, nocc))
        logger = lib.logger.new_logger(self.mf)
>       zai = solve_cphf_rhf(self.mf, Lai, max_cycle=50, tol=1e-12, logger=logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfmp2_native.py:167: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfmp2_native.py:775: in solve_cphf_rhf
    zvo = cphf.solve(fvind, mf.mo_energy, mf.mo_occ, Lvo,
pyscf/scf/cphf.py:44: in solve
    return solve_nos1(fvind, mo_energy, mo_occ, h1,
pyscf/scf/cphf.py:79: in solve_nos1
    mo1 = lib.krylov(vind_vo, mo1base.reshape(-1, nvir*nocc),
pyscf/lib/linalg_helper.py:1310: in krylov
    axt = aop(x1)
          ^^^^^^^
pyscf/scf/cphf.py:74: in vind_vo
    v = fvind(mo1).reshape(-1, nvir, nocc)
        ^^^^^^^^^^
pyscf/mp/dfmp2_native.py:773: in fvind
    return fock_response_rhf(mf, z.reshape(Lvo.shape), full=False)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfmp2_native.py:745: in fock_response_rhf
    dmao = lib.einsum('xa,ai,yi->xy', Ca, dm, Ci)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xa,ai,yi->xy'
tensors = [array([[ 0.        , -0.07321029,  0.        , -0.09325645, -0.        , -0.05745504,  0.08902076,  0.08421266, -0.  ...  ],
       [-0.00009394,  0.00082012,  0.00944404,  0.00719751, -0.00952685, -0.00140468, -0.00916875,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ai,xa->ix', ['yi', 'ix']), ((1, 0), 'ix,yi->xy', ['xy'])]
contraction = ((1, 0), 'ai,xa->ix', ['yi', 'ix'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_memory ____________________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_memory>

    def test_memory(self):
        # Dummy class to set a very low memory limit.
        class fakeDFUMP2(DFUMP2):
            _mem_kb = 0
            @property
            def max_memory(self):
                return lib.current_memory()[0] + 1e-3 * self._mem_kb
            @max_memory.setter
            def max_memory(self, val):
                pass
        with fakeDFUMP2(self.mf) as pt:
            E, natocc_ur, natocc_re = None, None, None
            pt.cphf_tol = 1e-12
            # Try very low amounts of memory (in kB) until there is no failure.
            # Assume it should certainly work before 1 MB is reached.
            for m in range(8, 1000, 8):
                pt._mem_kb = m
                try:
                    E = pt.kernel()
                except MemoryError:
                    pass
                else:
                    break
            for m in range(4, 1000, 4):
                pt._mem_kb = m
                try:
>                   natocc_ur = pt.make_natorbs()[0]
                                ^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:233: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:200: in make_natorbs
    Sab = lib.einsum('xp,xy,yq->pq', self.mo_coeff[0, :, :], SAO, self.mo_coeff[1, :, :])
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,xy,yq->pq'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.1267544 ,  0.6803526 ,  0.36196665, -0.62607497,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xy,xp->py', ['yq', 'py']), ((1, 0), 'py,yq->pq', ['pq'])]
contraction = ((1, 0), 'xy,xp->py', ['yq', 'py'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_natorbs ___________________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs>

    def test_natorbs(self):
        mol = self.mf.mol
        with DFUMP2(self.mf) as pt:
>           natocc, natorb = pt.make_natorbs()
                             ^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:89: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:200: in make_natorbs
    Sab = lib.einsum('xp,xy,yq->pq', self.mo_coeff[0, :, :], SAO, self.mo_coeff[1, :, :])
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,xy,yq->pq'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.1267544 ,  0.6803526 ,  0.36196665, -0.62607497,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xy,xp->py', ['yq', 'py']), ((1, 0), 'py,yq->pq', ['pq'])]
contraction = ((1, 0), 'xy,xp->py', ['yq', 'py'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_natorbs_fc __________________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs_fc>

    def test_natorbs_fc(self):
        mol = self.mf.mol
        with DFUMP2(self.mf, frozen=2) as pt:
>           natocc, natorb = pt.make_natorbs()
                             ^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:105: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:200: in make_natorbs
    Sab = lib.einsum('xp,xy,yq->pq', self.mo_coeff[0, :, :], SAO, self.mo_coeff[1, :, :])
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,xy,yq->pq'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.1267544 ,  0.6803526 ,  0.36196665, -0.62607497,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xy,xp->py', ['yq', 'py']), ((1, 0), 'py,yq->pq', ['pq'])]
contraction = ((1, 0), 'xy,xp->py', ['yq', 'py'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_natorbs_fclist ________________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs_fclist>

    def test_natorbs_fclist(self):
        self.mf.mo_coeff[0, :, [1, 3]] = self.mf.mo_coeff[0, :, [3, 1]]
        self.mf.mo_energy[0, [1, 3]] = self.mf.mo_energy[0, [3, 1]]
        self.mf.mo_coeff[1, :, [0, 4]] = self.mf.mo_coeff[1, :, [4, 0]]
        self.mf.mo_energy[1, [0, 4]] = self.mf.mo_energy[1, [4, 0]]
        with DFUMP2(self.mf, frozen=[[0, 3], [1, 4]]) as pt:
            # also check the density matrix
            rdm1 = pt.make_rdm1()
            self.assertAlmostEqual(rdm1[0, 0, 0], 1.0, delta=1.0e-12)
            self.assertAlmostEqual(rdm1[0, 3, 3], 1.0, delta=1.0e-12)
            self.assertAlmostEqual(rdm1[1, 1, 1], 1.0, delta=1.0e-12)
            self.assertAlmostEqual(rdm1[1, 4, 4], 1.0, delta=1.0e-12)
            # now calculate the natural orbitals
>           natocc, natorb = pt.make_natorbs()
                             ^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:133: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:200: in make_natorbs
    Sab = lib.einsum('xp,xy,yq->pq', self.mo_coeff[0, :, :], SAO, self.mo_coeff[1, :, :])
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,xy,yq->pq'
tensors = [array([[ 0.70029104,  0.22409936,  0.2118673 ,  0.6999525 ,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.1267544 ,  0.6803526 ,  0.36196665, -0.62607497,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xy,xp->py', ['yq', 'py']), ((1, 0), 'py,yq->pq', ['pq'])]
contraction = ((1, 0), 'xy,xp->py', ['yq', 'py'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_natorbs_relaxed _______________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs_relaxed>

    def test_natorbs_relaxed(self):
        mol = self.mf.mol
        with DFUMP2(self.mf) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:152: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:192: in make_natorbs
    dm = self.make_rdm1(ao_repr=False, relaxed=relaxed)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:171: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:399: in make_rdm1
    Lvo_a, Lvo_b = fock_response_uhf(mp2._scf, rdm1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:597: in fock_response_uhf
    dmao[s, :, :] = lib.einsum('xp,pq,yq->xy', mo_coeff[s], dm[s], mo_coeff[s])
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.22022121,  0.65608609,  0.44653003, -0.56885909,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_natorbs_relaxed_fc ______________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs_relaxed_fc>

    def test_natorbs_relaxed_fc(self):
        mol = self.mf.mol
        with DFUMP2(self.mf, frozen=2) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:169: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:192: in make_natorbs
    dm = self.make_rdm1(ao_repr=False, relaxed=relaxed)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:171: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:399: in make_rdm1
    Lvo_a, Lvo_b = fock_response_uhf(mp2._scf, rdm1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:597: in fock_response_uhf
    dmao[s, :, :] = lib.einsum('xp,pq,yq->xy', mo_coeff[s], dm[s], mo_coeff[s])
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.22022121,  0.65608609,  0.44653003, -0.56885909,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_natorbs_relaxed_fclist ____________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_natorbs_relaxed_fclist>

    def test_natorbs_relaxed_fclist(self):
        self.mf.mo_coeff[0, :, [0, 5]] = self.mf.mo_coeff[0, :, [5, 0]]
        self.mf.mo_energy[0, [0, 5]] = self.mf.mo_energy[0, [5, 0]]
        self.mf.mo_coeff[1, :, [1, 4]] = self.mf.mo_coeff[1, :, [4, 1]]
        self.mf.mo_energy[1, [1, 4]] = self.mf.mo_energy[1, [4, 1]]
        mol = self.mf.mol
        with DFUMP2(self.mf, frozen=[[1, 5], [0, 4]]) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:192: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:192: in make_natorbs
    dm = self.make_rdm1(ao_repr=False, relaxed=relaxed)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:171: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:399: in make_rdm1
    Lvo_a, Lvo_b = fock_response_uhf(mp2._scf, rdm1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:597: in fock_response_uhf
    dmao[s, :, :] = lib.einsum('xp,pq,yq->xy', mo_coeff[s], dm[s], mo_coeff[s])
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.        ,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.70029104,  0.06702464,  0.        , -0.  ...   ,
        -0.22022121,  0.65608609,  0.44653003, -0.56885909,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_scs_natorbs _________________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_scs_natorbs>

    def test_scs_natorbs(self):
        mol = self.mf.mol
        with SCSUMP2(self.mf) as pt:
>           natocc, natorb = pt.make_natorbs()
                             ^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:263: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:200: in make_natorbs
    Sab = lib.einsum('xp,xy,yq->pq', self.mo_coeff[0, :, :], SAO, self.mo_coeff[1, :, :])
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,xy,yq->pq'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.1267544 ,  0.6803526 ,  0.36196665, -0.62607497,  0.        ,  0.        , -0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xy,xp->py', ['yq', 'py']), ((1, 0), 'py,yq->pq', ['pq'])]
contraction = ((1, 0), 'xy,xp->py', ['yq', 'py'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_scs_natorbs_relaxed _____________________

self = <pyscf.mp.test.test_dfump2_native.KnownValues testMethod=test_scs_natorbs_relaxed>

    def test_scs_natorbs_relaxed(self):
        mol = self.mf.mol
        with SCSUMP2(self.mf) as pt:
            pt.cphf_tol = 1e-12
>           natocc, natorb = pt.make_natorbs(relaxed=True)
                             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_dfump2_native.py:277: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/dfump2_native.py:192: in make_natorbs
    dm = self.make_rdm1(ao_repr=False, relaxed=relaxed)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:171: in make_rdm1
    rdm1_mo = make_rdm1(self, relaxed, logger)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:399: in make_rdm1
    Lvo_a, Lvo_b = fock_response_uhf(mp2._scf, rdm1)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mp/dfump2_native.py:597: in fock_response_uhf
    dmao[s, :, :] = lib.einsum('xp,pq,yq->xy', mo_coeff[s], dm[s], mo_coeff[s])
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xp,pq,yq->xy'
tensors = [array([[ 0.70029104,  0.6999525 ,  0.2118673 ,  0.22409936,  0.        ,  0.        ,  0.06702464,  0.        , -0.  ...   ,
        -0.22022121,  0.65608609,  0.44653003, -0.56885909,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,xp->qx', ['yq', 'qx']), ((1, 0), 'qx,yq->xy', ['xy'])]
contraction = ((1, 0), 'pq,xp->qx', ['yq', 'qx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_mp2_dm ____________________________

self = <pyscf.mp.test.test_mp2.KnownValues testMethod=test_mp2_dm>

    def test_mp2_dm(self):
        nocc = mol.nelectron//2
        nmo = mf.mo_energy.size
        nvir = nmo - nocc
    
        co = mf.mo_coeff[:,:nocc]
        cv = mf.mo_coeff[:,nocc:]
        g = ao2mo.incore.general(mf._eri, (co,cv,co,cv)).ravel()
        eia = mf.mo_energy[:nocc,None] - mf.mo_energy[nocc:]
        t2ref0 = g/(eia.reshape(-1,1)+eia.reshape(-1)).ravel()
        t2ref0 = t2ref0.reshape(nocc,nvir,nocc,nvir).transpose(0,2,3,1)
    
        pt = mp.mp2.MP2(mf)
        emp2, t2 = pt.kernel()
    
        t2s = numpy.zeros((nocc*2,nocc*2,nvir*2,nvir*2))
        t2s[ ::2, ::2, ::2, ::2] = t2ref0 - t2ref0.transpose(0,1,3,2)
        t2s[1::2,1::2,1::2,1::2] = t2ref0 - t2ref0.transpose(0,1,3,2)
        t2s[ ::2,1::2,1::2, ::2] = t2ref0
        t2s[1::2, ::2, ::2,1::2] = t2ref0
        t2s[ ::2,1::2, ::2,1::2] = -t2ref0.transpose(0,1,3,2)
        t2s[1::2, ::2,1::2, ::2] = -t2ref0.transpose(0,1,3,2)
        dm1occ =-.5 * numpy.einsum('ikab,jkab->ij', t2s, t2s)
        dm1vir = .5 * numpy.einsum('ijac,ijbc->ab', t2s, t2s)
        dm1ref = numpy.zeros((nmo,nmo))
        dm1ref[:nocc,:nocc] = dm1occ[ ::2, ::2]+dm1occ[1::2,1::2]
        dm1ref[nocc:,nocc:] = dm1vir[ ::2, ::2]+dm1vir[1::2,1::2]
        for i in range(nocc):
            dm1ref[i,i] += 2
        dm1refao = reduce(numpy.dot, (mf.mo_coeff, dm1ref, mf.mo_coeff.T))
>       rdm1 = mp.mp2.make_rdm1(pt, t2ref0, ao_repr=True)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/mp/test/test_mp2.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/mp/mp2.py:171: in make_rdm1
    return ccsd_rdm._make_rdm1(mp, (doo, dov, dvo, dvv), with_frozen=with_frozen,
pyscf/cc/ccsd_rdm.py:275: in _make_rdm1
    dm1 = lib.einsum('pi,ij,qj->pq', mo, dm1, mo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,ij,qj->pq'
tensors = [array([[ 1.00089835, -0.00818269,  0.        ,  0.00217106,  0.        , -0.05204657,  0.        ,  0.        , -0.06...043,  0.69344802,  0.55440149,  0.5376666 ,  0.        ,
         0.        , -0.31550343,  0.49272073,  0.49430114]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ij,pi->jp', ['qj', 'jp']), ((1, 0), 'jp,qj->pq', ['pq'])]
contraction = ((1, 0), 'ij,pi->jp', ['qj', 'jp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_cms2ftlsda22_631g ___________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_h2_cms2ftlsda22_631g>

    def test_nac_h2_cms2ftlsda22_631g(self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     no
>       mc_grad = diatomic('H', 'H', 1.3, '6-31G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[1.99764075, 0.        ],
         [0.        , 1.88438256]],

        [[0.        , 0.14946626],
         [...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_cms2ftlsda22_sto3g __________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_h2_cms2ftlsda22_sto3g>

    def test_nac_h2_cms2ftlsda22_sto3g(self):
        # z_orb:    no
        # z_ci:     yes
        # z_is:     no
>       mc_grad = diatomic('H', 'H', 1.3, 'STO-3G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:92: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.31567201, 0.        ],
         [0.        , 2.3243598 ]],

        [[0.        , 0.20340799],
         [...00000001],
       [-0.00000001,  1.        ]]), array([[ 1.        ,  0.00000001],
       [-0.00000001,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_cms3ftlsda22_631g ___________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_h2_cms3ftlsda22_631g>

    def test_nac_h2_cms3ftlsda22_631g(self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     no
>       mc_grad = diatomic('H', 'H', 1.3, '6-31G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:152: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.98414506, -0.        ,  0.04610065],
         [-0.        ,  1.89275964,  0.        ],
         [ 0.0461...000001, -0.33191416],
       [-0.00000001,  1.        ,  0.00000001],
       [ 0.33191416, -0.00000001,  0.9433096 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_cms3ftlsda22_sto3g __________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_h2_cms3ftlsda22_sto3g>

    def test_nac_h2_cms3ftlsda22_sto3g(self):
        # z_orb:    no
        # z_ci:     no
        # z_is:     no
>       mc_grad = diatomic('H', 'H', 1.3, 'STO-3G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 2.31567201,  0.        ,  0.00543069],
         [ 0.        ,  2.3243598 , -0.        ],
         [ 0.0054...000001,  0.49079075],
       [-0.00000001,  1.        , -0.00000001],
       [-0.49079075,  0.        ,  0.87127747]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_nac_lih_cms2ftlsda22_sto3g __________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_lih_cms2ftlsda22_sto3g>

    def test_nac_lih_cms2ftlsda22_sto3g(self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
>       mc_grad = diatomic('Li', 'H', 1.5, 'STO-3G', 2, 2, 2)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:172: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[2.0950961 , 0.18299995],
         [0.18299995, 1.56156628]],

        [[0.18299995, 0.03646712],
         [...46896178],
       [ 0.46896178,  0.88321846]]), array([[ 0.88321846, -0.46896178],
       [ 0.46896178,  0.88321846]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________ KnownValues.test_nac_lih_cms3ftlsda22_sto3g __________________

self = <pyscf.nac.test.test_cmspdft.KnownValues testMethod=test_nac_lih_cms3ftlsda22_sto3g>

    def test_nac_lih_cms3ftlsda22_sto3g(self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     yes
>       mc_grad = diatomic('Li', 'H', 2.5, 'STO-3G', 2, 2, 3)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_cmspdft.py:191: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/test/test_cmspdft.py:73: in diatomic
    mc.kernel(mo)
pyscf/mcpdft/mspdft.py:370: in kernel
    diab_conv, self.ci = self.diabatize (ci=self.ci, ci0=ci0, **kwargs)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:429: in diabatize
    return self._diabatize (self, ci=ci, **kwargs)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/mcpdft/mspdft.py:188: in si_newton
    f, df, d2f = f_update (u)
                 ^^^^^^^^^^^^
pyscf/mcpdft/cmspdft.py:99: in Qaa_update
    w1 = ao2mo.incore.full (w0, u, compact=False)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:64: in full
    return general(eri_ao, (mo_coeff,)*4, verbose, compact)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/ao2mo/incore.py:125: in general
    return lib.einsum('pqrs,pi,qj,rk,sl->ijkl', eri_ao.reshape([nao]*4),
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pqrs,pi,qj,rk,sl->ijkl'
tensors = [array([[[[ 1.54728175,  0.21101855,  0.00746439],
         [ 0.21101855,  1.58973398, -0.08792682],
         [ 0.0074...015201, -0.12033195],
       [-0.14761862,  0.94371574,  0.29598876],
       [ 0.16984202, -0.2706341 ,  0.94758159]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs']), ((3, 0), 'iqrs,qj->ijrs', ['rk', 'sl', 'ijrs']), ((2, 0), 'ijrs,rk->ijks', ['sl', 'ijks']), ((1, 0), 'ijks,sl->ijkl', ['ijkl'])]
contraction = ((1, 0), 'pi,pqrs->iqrs', ['qj', 'rk', 'sl', 'iqrs'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_nac_h2_sa2caasf22_631g ____________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_h2_sa2caasf22_631g>

    def test_nac_h2_sa2caasf22_631g(self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     no
        mc_grad = diatomic('H', 'H', 1.3, '6-31G', 2, 2, 2)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[2.63335709207419E-01,2.63335709207420E-01],
                           [-4.13635186565710E-16,4.47060252146777E-16 ]])
    
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:111: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.07470617,  0.43053559,  0.48575543, -0.        ,  0.20051228, -0.07470617, -0.20051228, -0.        , -0.4...0.21506701],
       [ 0.3878307 ,  0.90834244],
       [ 0.25191663, -0.21506701],
       [ 0.3878307 , -0.90834244]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_sa2casscf22_sto3g ___________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_h2_sa2casscf22_sto3g>

    def test_nac_h2_sa2casscf22_sto3g(self):
        # z_orb:    no
        # z_ci:     yes
        # z_is:     no
        mc_grad = diatomic('H', 'H', 1.3, 'STO-3G', 2, 2, 2)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[2.24611972496341E-01, 2.24611972496341E-01],
                           [3.91518173397213E-18, -3.91518173397213E-18]])
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:75: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.72249772,  0.        , -0.72249772],
        [ 0.10630775,  0.80256829,  0.10630775]],

       [[ 0.10630...0723613]]]), array([[0.61106028, 0.86977288]]), array([[ 0.61106028,  0.86977288],
       [ 0.61106028, -0.86977288]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_nac_h2_sa3casscf22_631g ___________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_h2_sa3casscf22_631g>

    def test_nac_h2_sa3casscf22_631g(self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     no
        mc_grad = diatomic('H', 'H', 1.3, '6-31G', 2, 2, 3)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[-2.61263051047980E-01,-2.61263051047980E-01],
                           [-5.77124316768522E-17,2.47338992900795E-17 ]])
    
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:130: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[-0.01985904, -0.10106412, -0.11178384, -0.        , -0.0365278 ,  0.01985904,  0.0365278 ,  0.        ,  0.1...0.2428503 ],
       [-0.86533082,  0.39459786],
       [ 0.24979135,  0.2428503 ],
       [ 0.86533082,  0.39459786]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_h2_sa3casscf22_sto3g ___________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_h2_sa3casscf22_sto3g>

    def test_nac_h2_sa3casscf22_sto3g(self):
        # z_orb:    no
        # z_ci:     no
        # z_is:     no
        mc_grad = diatomic('H', 'H', 1.3, 'STO-3G', 2, 2, 3)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[2.24611972496341E-01,2.24611972496341E-01 ],
                           [3.91518173397213E-18, -3.91518173397213E-18]])
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:93: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.02498557,  0.59566226,  0.13281661],
        [ 0.41626769,  0.53786833, -0.27377622]],

       [[ 0.41626...480782 ]]]), array([[1.04297242, 0.20520248]]), array([[ 1.04297242,  0.20520248],
       [-0.54668302,  0.91161242]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_lih_cms3ftlda22_sto3g __________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_lih_cms3ftlda22_sto3g>

    def test_nac_lih_cms3ftlda22_sto3g(self):
        # z_orb:    yes
        # z_ci:     no
        # z_is:     yes
        mc_grad = diatomic('Li', 'H', 2.5, 'STO-3G', 2, 2, 3)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[2.68015835251472E-01, -6.48474666167559E-02],
                           [1.24870721811750E-01, -1.24870721811750E-01]])
    
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:165: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.01521983, -0.10620536,  0.18506684, -0.0570329 ,  0.20324229,  0.03199508,  0.        , -0.        , -0. ...0.39094189],
       [-0.        ,  0.        ],
       [ 0.        , -0.        ],
       [ 0.04884439,  0.82273254]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_nac_lih_sa2casscf22_sto3g __________________

self = <pyscf.nac.test.test_sacasscf.KnownValues testMethod=test_nac_lih_sa2casscf22_sto3g>

    def test_nac_lih_sa2casscf22_sto3g(self):
        # z_orb:    yes
        # z_ci:     yes
        # z_is:     yes
        mc_grad = diatomic('Li', 'H', 1.5, 'STO-3G', 2, 2, 2)
    
        # OpenMolcas v23.02 - PC
        de_ref = np.array([[1.83701729060390E-01, -6.91462064586138E-02],
                           [9.14842536971979E-02, -9.14842536971979E-02]])
        for i in range(2):
            with self.subTest(use_etfs=bool(i)):
>               de = mc_grad.kernel(state=(0, 1), use_etfs=bool(i))[:, 0]
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/nac/test/test_sacasscf.py:147: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/nac/sacasscf.py:244: in kernel
    nac = sacasscf_grad.Gradients.kernel (self, *args, **kwargs)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/sacasscf.py:586: in kernel
    return lagrange.Gradients.kernel (
pyscf/grad/lagrange.py:158: in kernel
    ham_response = self.get_ham_response (**kwargs)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/nac/sacasscf.py:215: in get_ham_response
    nac = grad_elec_active (fcasscf_grad, mo_coeff=mo, ci=ci[ket],
pyscf/nac/sacasscf.py:55: in grad_elec_active
    de = mc_grad.grad_elec (mo_coeff=mo_coeff, ci=ci, atmlst=atmlst,
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.04411311, -0.28927037,  0.43671456,  0.10573437, -0.1351899 , -0.23476812, -0.        ,  0.        , -0. ...0.57511412],
       [ 0.        ,  0.        ],
       [-0.        ,  0.        ],
       [ 0.64059413, -0.06857374]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->jpw', ['qj', 'jpw']), ((1, 0), 'jpw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->jpw', ['qj', 'jpw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_ea_adc3_supercell_vs_k ____________________

self = <pyscf.pbc.adc.test.test_k_vs_supercell_ea.KnownValues testMethod=test_ea_adc3_supercell_vs_k>

    def test_ea_adc3_supercell_vs_k(self):
    
        myadc.method = 'adc(3)'
>       e1,v1,p1,x1 = myadc.kernel(nroots=3)
                      ^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/adc/test/test_k_vs_supercell_ea.py:98: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/adc/radc.py:390: in kernel
    e_exc, v_exc, spec_fac, x, adc_es = self.ea_adc(nroots=nroots, guess=guess, eris=eris)
                                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc.py:416: in ea_adc
    e_exc, v_exc, spec_fac, x = adc_es.kernel(nroots, guess, eris)
                                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/adc/radc.py:64: in kernel
    imds = adc.get_imds(eris)
           ^^^^^^^^^^^^^^^^^^
pyscf/adc/radc_ea.py:259: in get_imds
    temp[a:b] -= lib.einsum('mldf,mled,aebf->ab',t2_1, t2_1,  vvvv, optimize=True)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'mldf,mled,aebf->ab'
tensors = [array([[[[-0.02017038,  0.        , -0.        ,  0.        ],
         [ 0.        , -0.01658407,  0.        , -0.  ... 0.        ,  0.        ,  0.04584872, -0.00000001],
         [-0.        ,  0.        , -0.00000001,  0.02176406]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mled,mldf->ef', ['aebf', 'ef']), ((1, 0), 'ef,aebf->ab', ['ab'])]
contraction = ((1, 0), 'mled,mldf->ef', ['aebf', 'ef'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_he_112_diag _________________________

self = <pyscf.pbc.cc.test.test_eom_kgccsd_diag.KnownValues testMethod=test_he_112_diag>

    def test_he_112_diag(self):
        kpts = cell.make_kpts([1,1,2])
        kmf = pbcscf.KGHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
        cc = kccsd.KGCCSD(kmf)
>       Ecc = cc.kernel()[0]
              ^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kgccsd_diag.py:96: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+...,  0.        -0.j, -0.        +0.j],
         [ 0.        -0.j, -0.00000001+0.j, -0.        +0.j, -0.00992141-0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_he_131_diag _________________________

self = <pyscf.pbc.cc.test.test_eom_kgccsd_diag.KnownValues testMethod=test_he_131_diag>

    def test_he_131_diag(self):
        kpts = cell.make_kpts([1,3,1])
        kmf = pbcscf.KGHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
        cc = kccsd.KGCCSD(kmf)
>       Ecc = cc.kernel()[0]
              ^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kgccsd_diag.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+..., -0.        -0.j, -0.        -0.j],
         [-0.        +0.j, -0.00000001+0.j,  0.        +0.j, -0.00661427-0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_supercell_vs_kpt _______________________

self = <pyscf.pbc.cc.test.test_eom_kgccsd_diag.KnownValues testMethod=test_supercell_vs_kpt>

    def test_supercell_vs_kpt(self):
        # Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
        kmf = pbcscf.KGHF(cell, kpts=cell.make_kpts(KGCCSD_TEST_NMP), exxdiv=None)
        kmf.kernel()
        mycc = pbcc.KGCCSD(kmf)
        mycc.conv_tol = 1e-12
        mycc.conv_tol_normt = 1e-10
>       ecc2, t1, t2 = mycc.kernel()
                       ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kgccsd_diag.py:128: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+..., -0.        +0.j, -0.        +0.j],
         [-0.        -0.j, -0.00000001+0.j,  0.        -0.j, -0.00992141+0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_eomea_l_matvec ________________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_eomea_l_matvec>

        def test_eomea_l_matvec(self):
            np.random.seed(2)
    # Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
            kmf = pbcscf.KRHF(cell, kpts=cell.make_kpts([1, 1, 3]), exxdiv=None)
            nmo = cell.nao_nr()
            kmf.mo_occ = np.zeros((3, nmo))
            kmf.mo_occ[:, :2] = 2
            kmf.mo_energy = np.arange(nmo) + np.random.random((3, nmo)) * .3
            kmf.mo_energy[kmf.mo_occ == 0] += 2
            kmf.mo_coeff = (np.random.random((3, nmo, nmo)) +
                            np.random.random((3, nmo, nmo)) * 1j - .5 - .5j)
    
            mycc = pbcc.KRCCSD(kmf)
            t1, t2 = rand_t1_t2(kmf, mycc)
            mycc.t1 = t1
            mycc.t2 = t2
    
            eris = mycc.ao2mo()
            eom = EOMEA(mycc)
>           imds = eom.make_imds(eris)
                   ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:528: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/eom_kccsd_rhf.py:815: in make_imds
    imds.make_ea()
pyscf/pbc/cc/eom_kccsd_rhf.py:1595: in make_ea
    self._make_shared_1e()
pyscf/pbc/cc/eom_kccsd_rhf.py:1522: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris, kconserv)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:86: in Loo
    Lki = cc_Foo(t1,t2,eris,kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.00281668+0.0001208j ,  0.00349808+0.0050177j ],
         [ 0.00349808+0.0050177j , -0.00124074+0.010289j...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [-0.49988563-0.47261241j, -0.19766743+0.17046751j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_eomea_matvec _________________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_eomea_matvec>

        def test_eomea_matvec(self):
            np.random.seed(2)
    # Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
            kmf = pbcscf.KRHF(cell, kpts=cell.make_kpts([1, 1, 3]), exxdiv=None)
            nmo = cell.nao_nr()
            kmf.mo_occ = np.zeros((3, nmo))
            kmf.mo_occ[:, :2] = 2
            kmf.mo_energy = np.arange(nmo) + np.random.random((3, nmo)) * .3
            kmf.mo_energy[kmf.mo_occ == 0] += 2
            kmf.mo_coeff = (np.random.random((3, nmo, nmo)) +
                            np.random.random((3, nmo, nmo)) * 1j - .5 - .5j)
    
            mycc = pbcc.KRCCSD(kmf)
            t1, t2 = rand_t1_t2(kmf, mycc)
            mycc.t1 = t1
            mycc.t2 = t2
    
            eris = mycc.ao2mo()
            eom = EOMEA(mycc)
>           imds = eom.make_imds(eris)
                   ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:475: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/eom_kccsd_rhf.py:815: in make_imds
    imds.make_ea()
pyscf/pbc/cc/eom_kccsd_rhf.py:1595: in make_ea
    self._make_shared_1e()
pyscf/pbc/cc/eom_kccsd_rhf.py:1522: in _make_shared_1e
    self.Loo = imd.Loo(t1, t2, eris, kconserv)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:86: in Loo
    Lki = cc_Foo(t1,t2,eris,kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.00281668+0.0001208j ,  0.00349808+0.0050177j ],
         [ 0.00349808+0.0050177j , -0.00124074+0.010289j...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [-0.49988563-0.47261241j, -0.19766743+0.17046751j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_n3_diffuse __________________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_n3_diffuse>

    def test_n3_diffuse(self):
        nk = (1, 1, 2)
        ehf_bench = -6.1870676561720721
        ecc_bench = -0.06764836939412185
    
        cc = pbcc.kccsd_rhf.RCCSD(kmf)
        cc.conv_tol = 1e-9
        eris = cc.ao2mo()
>       ecc, t1, t2 = cc.kernel(eris=eris)
                      ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.03150926-0.00000004j, -0.00000002-0.j        , -0.        -0.j        , -0.00009076-0.j        ],
      ...  [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_n3_diffuse_Ta ________________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_n3_diffuse_Ta>

    def test_n3_diffuse_Ta(self):
        nk = (1, 1, 2)
        ehf_bench = -6.1870676561720721
        ecc_bench = -0.06764836939412185
    
        cc = pbcc.kccsd_rhf.RCCSD(kmf)
        cc.conv_tol = 1e-8
        eris = cc.ao2mo()
        eris.mo_energy = [eris.fock[ikpt].diagonal().real for ikpt in range(cc.nkpts)]
>       ecc, t1, t2 = cc.kernel(eris=eris)
                      ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:209: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.03150926-0.00000004j, -0.00000002-0.j        , -0.        -0.j        , -0.00009076-0.j        ],
      ...  [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________ KnownValues.test_n3_diffuse_Ta_against_so ___________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_n3_diffuse_Ta_against_so>

    def test_n3_diffuse_Ta_against_so(self):
        ehf_bench = -6.1870676561720721
        ecc_bench = -0.06764836939412185
    
        cc = pbcc.kccsd_rhf.RCCSD(kmf)
        cc.conv_tol = 1e-10
        eris = cc.ao2mo()
        eris.mo_energy = [eris.fock[ikpt].diagonal().real for ikpt in range(cc.nkpts)]
>       ecc, t1, t2 = cc.kernel(eris=eris)
                      ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:237: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.03150926-0.00000004j, -0.00000002-0.j        , -0.        -0.j        , -0.00009076-0.j        ],
      ...  [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_n3_diffuse_frozen ______________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_n3_diffuse_frozen>

    def test_n3_diffuse_frozen(self):
        nk = (1, 1, 2)
        ehf_bench = -6.1870676561720721
        ecc_bench = -0.0442506265840587
    
        cc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=[[0],[0,1]])
        cc.conv_tol = 1e-10
        eris = cc.ao2mo()
>       ecc, t1, t2 = cc.kernel(eris=eris)
                      ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:181: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.0211641 +0.00005718j,  0.01009451+0.00052897j, -0.00000002+0.j        , -0.00257379-0.00000696j],
      ...([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_n3_ee ____________________________

self = <pyscf.pbc.cc.test.test_eom_krccsd.KnownValues testMethod=test_n3_ee>

    def test_n3_ee(self):
        n = 15
        cell_n3 = make_test_cell.test_cell_n3([n]*3)
        kmf_n3 = pbcscf.KRHF(cell_n3, cell_n3.make_kpts([2,1,1]), exxdiv=None)
        kmf_n3.kernel()
        kmf_n3_ewald = pbcscf.KRHF(cell_n3, cell_n3.make_kpts([2,1,1]), exxdiv='ewald')
        kmf_n3_ewald.kernel()
        ehf_bench = [-8.651923514149, -10.530905169078]
        ecc_bench = [-0.155298299344, -0.093617975270]
    
        ekrhf = kmf_n3.e_tot
        self.assertAlmostEqual(ekrhf, ehf_bench[0], 3)
        ekrhf = kmf_n3_ewald.e_tot
        self.assertAlmostEqual(ekrhf, ehf_bench[1], 3)
    
        mycc = pbcc.KRCCSD(kmf_n3)
>       ekrcc, t1, t2 = mycc.kernel()
                        ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_krccsd.py:287: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.02897239-0.00000108j,  0.00000024-0.j        ,  0.        -0.j        ,  0.00077127-0.00000001j],
      ...  [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_eomea_matvec _________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd.KnownValues testMethod=test_eomea_matvec>

    def test_eomea_matvec(self):
        cell = gto.Cell()
        cell.atom='''
        He 0.000000000000   0.000000000000   0.000000000000
        He 1.685068664391   1.685068664391   1.685068664391
        '''
        cell.basis = [[0, (1., 1.)], [0, (.5, 1.)]]
        cell.a = '''
        0.000000000, 3.370137329, 3.370137329
        3.370137329, 0.000000000, 3.370137329
        3.370137329, 3.370137329, 0.000000000'''
        cell.unit = 'B'
        cell.mesh = [13]*3
        cell.precision = 1e-10
        cell.build()
    
        np.random.seed(2)
        kmf = pbcscf.KUHF(cell, kpts=cell.make_kpts([1,1,3]), exxdiv=None)
        nmo = cell.nao_nr()
        kmf.mo_occ = np.zeros((2,3,nmo))
        kmf.mo_occ[0,:,:3] = 1
        kmf.mo_occ[1,:,:1] = 1
        kmf.mo_energy = np.arange(nmo) + np.random.random((2,3,nmo)) * .3
        kmf.mo_energy[kmf.mo_occ == 0] += 2
    
        mo = (np.random.random((2,3,nmo,nmo)) +
              np.random.random((2,3,nmo,nmo))*1j - .5-.5j)
        s = kmf.get_ovlp()
        kmf.mo_coeff = np.empty_like(mo)
        nkpts = len(kmf.kpts)
        for k in range(nkpts):
            kmf.mo_coeff[0,k] = lo.orth.vec_lowdin(mo[0,k], s[k])
            kmf.mo_coeff[1,k] = lo.orth.vec_lowdin(mo[1,k], s[k])
    
        def rand_t1_t2(mycc):
            nkpts = mycc.nkpts
            nocca, noccb = mycc.nocc
            nmoa, nmob = mycc.nmo
            nvira, nvirb = nmoa - nocca, nmob - noccb
            np.random.seed(1)
            t1a = (np.random.random((nkpts,nocca,nvira)) +
                   np.random.random((nkpts,nocca,nvira))*1j - .5-.5j)
            t1b = (np.random.random((nkpts,noccb,nvirb)) +
                   np.random.random((nkpts,noccb,nvirb))*1j - .5-.5j)
            t2aa = (np.random.random((nkpts,nkpts,nkpts,nocca,nocca,nvira,nvira)) +
                    np.random.random((nkpts,nkpts,nkpts,nocca,nocca,nvira,nvira))*1j - .5-.5j)
            kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts)
            t2aa = t2aa - t2aa.transpose(1,0,2,4,3,5,6)
            tmp = t2aa.copy()
            for ki, kj, kk in kpts_helper.loop_kkk(nkpts):
                kl = kconserv[ki, kk, kj]
                t2aa[ki,kj,kk] = t2aa[ki,kj,kk] - tmp[ki,kj,kl].transpose(0,1,3,2)
            t2ab = (np.random.random((nkpts,nkpts,nkpts,nocca,noccb,nvira,nvirb)) +
                    np.random.random((nkpts,nkpts,nkpts,nocca,noccb,nvira,nvirb))*1j - .5-.5j)
            t2bb = (np.random.random((nkpts,nkpts,nkpts,noccb,noccb,nvirb,nvirb)) +
                    np.random.random((nkpts,nkpts,nkpts,noccb,noccb,nvirb,nvirb))*1j - .5-.5j)
            t2bb = t2bb - t2bb.transpose(1,0,2,4,3,5,6)
            tmp = t2bb.copy()
            for ki, kj, kk in kpts_helper.loop_kkk(nkpts):
                kl = kconserv[ki, kk, kj]
                t2bb[ki,kj,kk] = t2bb[ki,kj,kk] - tmp[ki,kj,kl].transpose(0,1,3,2)
    
            t1 = (t1a, t1b)
            t2 = (t2aa, t2ab, t2bb)
            return t1, t2
    
    
        mycc = pbcc.KUCCSD(kmf)
        t1, t2 = rand_t1_t2(mycc)
        mycc.t1 = t1
        mycc.t2 = t2
    
        eris = mycc.ao2mo()
        eom = EOMEA(mycc)
>       imds = eom.make_imds(eris)
               ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kuccsd.py:167: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/eom_kccsd_uhf.py:1036: in make_imds
    imds.make_ea()
pyscf/pbc/cc/eom_kccsd_uhf.py:1112: in make_ea
    self.Wvvvo, self.WvvVO, self.WVVvo, self.WVVVO = kintermediates_uhf.Wvvvo(self._cc, t1, t2, eris)
                                                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_uhf.py:795: in Wvvvo
    Wvvvv, WvvVV, WVVVV = get_Wvvvv(cc, t1, t2, eris, ka, kb, ke)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_uhf.py:367: in get_Wvvvv
    vvvv += einsum('mcnf,ma,nb->acbf', eris.ovov[ka,kc,kb], t1a[ka], t1a[kb])
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'mcnf,ma,nb->acbf'
tensors = [array([[[[ 0.00177037+0.01232812j],
         [-0.01205267-0.01709868j],
         [ 0.01408047+0.00707302j]]],


     ...0.1852195j ]]), array([[-0.082978  +0.03881673j],
       [ 0.22032449-0.08080549j],
       [-0.49988563+0.1852195j ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ma,mcnf->acfn', ['nb', 'acfn']), ((1, 0), 'acfn,nb->acbf', ['acbf'])]
contraction = ((1, 0), 'ma,mcnf->acfn', ['nb', 'acfn'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_n3_diffuse __________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd.KnownValues testMethod=test_n3_diffuse>

    def test_n3_diffuse(self):
        self.assertAlmostEqual(kmf.e_tot, -6.1870676561721227, 6)
        mycc = pbcc.KUCCSD(kmf)
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       ecc2, t1, t2 = mycc.kernel()
                       ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kuccsd.py:32: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00864392-0.00000001j,  0.        -0.j        ,  0.        +0.j        ,  0.00002369-0.j        ],
   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->wxyzai', ['xyzw', 'wxyzai']), ((1, 0), 'wxyzai,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->wxyzai', ['xyzw', 'wxyzai'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_n3_diffuse_frozen ______________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd.KnownValues testMethod=test_n3_diffuse_frozen>

    def test_n3_diffuse_frozen(self):
        ehf2 = kmf.e_tot
        self.assertAlmostEqual(ehf2, -6.1870676561725695, 6)
    
        mycc = pbcc.KUCCSD(kmf, frozen=([[0,],[0,1]],[[0],[0,1]]))
        mycc.conv_tol = 1e-7
        mycc.conv_tol_normt = 1e-7
>       ecc2, t1, t2 = mycc.kernel()
                       ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_eom_kuccsd.py:66: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.01758051+0.00006584j, -0.00833113+0.00044528j,  0.00000001+0.j        ,  0.00185231-0.00000694j],
   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->wxyzia', ['xyzw', 'wxyzia']), ((1, 0), 'wxyzia,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->wxyzia', ['xyzw', 'wxyzia'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_he_112_ea_diag ________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_112_ea_diag>

    def test_he_112_ea_diag(self):
        kpts = cell.make_kpts([1,1,2])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ea_diag(kmf)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:119: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:66: in _test_ea_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00747362+0.j, -0.        +0.j],
            [-0.        +0.j, -0.00185859+0.j]],

           [[ 0.   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_he_112_ea_diag_shift _____________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_112_ea_diag_shift>

    def test_he_112_ea_diag_shift(self):
        kpts = cell.make_kpts([1,1,2])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ea_diag(kmf,kshift=1)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:125: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:66: in _test_ea_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00747362+0.j, -0.        +0.j],
            [-0.        +0.j, -0.00185859+0.j]],

           [[ 0.   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_he_112_ip_diag ________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_112_ip_diag>

    def test_he_112_ip_diag(self):
        kpts = cell.make_kpts([1,1,2])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ip_diag(kmf)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:95: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:40: in _test_ip_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00747362+0.j, -0.        +0.j],
            [-0.        +0.j, -0.00185859+0.j]],

           [[ 0.   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_he_112_ip_diag_shift _____________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_112_ip_diag_shift>

    def test_he_112_ip_diag_shift(self):
        kpts = cell.make_kpts([1,1,2])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ip_diag(kmf,kshift=1)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:40: in _test_ip_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00747362+0.j, -0.        +0.j],
            [-0.        +0.j, -0.00185859+0.j]],

           [[ 0.   ...    [[0., 1.],
         [1., 0.]]],


       [[[0., 1.],
         [1., 0.]],

        [[1., 0.],
         [0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_he_131_ea_diag ________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_131_ea_diag>

    def test_he_131_ea_diag(self):
        kpts = cell.make_kpts([1,3,1])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ea_diag(kmf)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:66: in _test_ea_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00499116+0.j        , -0.        +0.j        ],
            [-0.        +0.j        , -0.00125175+0.j...        [0., 0., 1.],
         [0., 1., 0.]],

        [[0., 1., 0.],
         [1., 0., 0.],
         [0., 0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_he_131_ip_diag ________________________

self = <pyscf.pbc.cc.test.test_eom_kuccsd_diag.KnownValues testMethod=test_he_131_ip_diag>

    def test_he_131_ip_diag(self):
        kpts = cell.make_kpts([1,3,1])
        kmf = pbcscf.KUHF(cell, kpts, exxdiv=None)
        Escf = kmf.scf()
>       self._test_ip_diag(kmf)

pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:113: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_eom_kuccsd_diag.py:40: in _test_ip_diag
    Ecc = cc.kernel()[0]
          ^^^^^^^^^^^
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[-0.00499116+0.j        , -0.        +0.j        ],
            [-0.        +0.j        , -0.00125175+0.j...        [0., 0., 1.],
         [0., 1., 0.]],

        [[0., 1., 0.],
         [1., 0., 0.],
         [0., 0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz']), ((1, 0), 'aiwxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->aiwxyz', ['xyzw', 'aiwxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n0 ____________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_111_n0>

    def test_111_n0(self):
        L = 10.0
        n = 11
        cell = make_test_cell.test_cell_n0(L,[n]*3)
        nk = (1, 1, 1)
        hf_111 = -0.73491491306419987
        cc_111 = -1.1580008204825658e-05
>       escf, ecc = run_kcell(cell,n,nk)
                    ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:204: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_kgccsd.py:192: in run_kcell
    ecc, t1, t2 = cc.kernel()
                  ^^^^^^^^^^^
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j]]), array([[0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j]]), array([[[[-0....-0.j, -0.        -0.j]],

        [[-0.        -0.j, -0.        -0.j],
         [-0.        -0.j, -0.05421805-0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n1 ____________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_111_n1>

    def test_111_n1(self):
        L = 7.0
        n = 9
        cell = make_test_cell.test_cell_n1(L,[n]*3)
        nk = (1, 1, 1)
        hf_111 = -0.73506011036963814
        cc_111 = -0.023265431169472835
>       escf, ecc = run_kcell(cell,n,nk)
                    ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:215: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_kgccsd.py:192: in run_kcell
    ecc, t1, t2 = cc.kernel()
                  ^^^^^^^^^^^
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...  -0.j, -0.        -0.j],
         [-0.        -0.j, -0.        -0.j],
         [-0.        -0.j, -0.03608783-0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb']), ((1, 0), 'ijmb,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n3 ____________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_111_n3>

    def test_111_n3(self):
        n = 11
        cell = make_test_cell.test_cell_n3([n]*3)
        nk = (1, 1, 1)
        hf_111 = -7.4117951240232118
        cc_111 = -0.19468901057053406
>       escf, ecc = run_kcell(cell,n,nk)
                    ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:225: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_kgccsd.py:192: in run_kcell
    ecc, t1, t2 = cc.kernel()
                  ^^^^^^^^^^^
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0....j,  0.        -0.j, -0.        -0.j, -0.        -0.j, -0.        -0.j, -0.00557415-0.j]]]],
      shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_211_n3 ____________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_211_n3>

    def test_211_n3(self):
        cell = make_test_cell.test_cell_n3_diffuse(precision=1e-9)
        nk = (2, 1, 1)
    
        abs_kpts = cell.make_kpts(nk, wrap_around=True)
    
        # GHF calculation
        kmf = pbcscf.KGHF(cell, abs_kpts, exxdiv=None)
        kmf.conv_tol = 1e-14
        escf = kmf.scf()
        self.assertAlmostEqual(escf, -6.1870676561726574, 6)
    
        # GCCSD calculation
        cc = pbcc.kccsd.CCSD(kmf)
        cc.conv_tol = 1e-8
>       ecc, t1, t2 = cc.kernel()
                      ^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:255: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
          -0.00000001-0.j        , -0.00057209-0.00000001j,  0.01294329-0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_h4_fcc_k2 __________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_h4_fcc_k2>

    def test_h4_fcc_k2(self):
        '''Metallic hydrogen fcc lattice.  Checks versus a corresponding
        supercell calculation.
    
        NOTE: different versions of the davidson may converge to a different
        solution for the k-point IP/EA eom.  If you're getting the wrong
        root, check to see if it's contained in the supercell set of
        eigenvalues.'''
        cell = pbcgto.Cell()
        cell.atom = [['H', (0.000000000, 0.000000000, 0.000000000)],
                     ['H', (0.000000000, 0.500000000, 0.250000000)],
                     ['H', (0.500000000, 0.500000000, 0.500000000)],
                     ['H', (0.500000000, 0.000000000, 0.750000000)]]
        cell.unit = 'Bohr'
        cell.a = [[1.,0.,0.],[0.,1.,0],[0,0,2.2]]
        cell.verbose = 7
        cell.spin = 0
        cell.charge = 0
        cell.basis = [[0, [1.0, 1]],]
        cell.pseudo = 'gth-pade'
        cell.output = '/dev/null'
        cell.max_memory = 1000
        for i in range(len(cell.atom)):
            cell.atom[i][1] = tuple(np.dot(np.array(cell.atom[i][1]),np.array(cell.a)))
        cell.build()
    
        nmp = [2, 1, 1]
    
        kmf = pbcscf.KRHF(cell)
        kmf.kpts = cell.make_kpts(nmp, scaled_center=[0.0,0.0,0.0])
        e = kmf.kernel()
    
        #mymp = pbmp.KMP2(kmf)
        #ekmp2, _ = mymp.kernel()
        #print("KMP2 corr energy (per cell) = ", ekmp2)
    
        mycc = pbcc.KGCCSD(kmf)
>       ekccsd, t1, t2 = mycc.kernel()
                         ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:677: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
   ...    -0.j,  0.        +0.j, -0.        -0.j,  0.        -0.j, -0.        -0.j,  0.19437526-0.j]]]], shape=(6, 6, 6, 6))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_h4_fcc_k2_frozen _______________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_h4_fcc_k2_frozen>

    def test_h4_fcc_k2_frozen(self):
        '''Metallic hydrogen fcc lattice with frozen lowest lying occupied
        and highest lying virtual orbitals.  Checks versus a corresponding
        supercell calculation.
    
        NOTE: different versions of the davidson may converge to a different
        solution for the k-point IP/EA eom.  If you're getting the wrong
        root, check to see if it's contained in the supercell set of
        eigenvalues.'''
        cell = pbcgto.Cell()
        cell.atom = [['H', (0.000000000, 0.000000000, 0.000000000)],
                     ['H', (0.000000000, 0.500000000, 0.250000000)],
                     ['H', (0.500000000, 0.500000000, 0.500000000)],
                     ['H', (0.500000000, 0.000000000, 0.750000000)]]
        cell.unit = 'Bohr'
        cell.a = [[1.,0.,0.],[0.,1.,0],[0,0,2.2]]
        cell.verbose = 7
        cell.spin = 0
        cell.charge = 0
        cell.basis = [[0, [1.0, 1]],]
        cell.pseudo = 'gth-pade'
        cell.output = '/dev/null'
        cell.max_memory = 1000
        for i in range(len(cell.atom)):
            cell.atom[i][1] = tuple(np.dot(np.array(cell.atom[i][1]),np.array(cell.a)))
        cell.build()
    
        nmp = [2, 1, 1]
    
        kmf = pbcscf.KRHF(cell)
        kmf.kpts = cell.make_kpts(nmp, scaled_center=[0.0,0.0,0.0])
        e = kmf.kernel()
    
        #mymp = pbmp.KMP2(kmf)
        #ekmp2, _ = mymp.kernel()
        #print("KMP2 corr energy (per cell) = ", ekmp2)
    
        # By not applying a level-shift, one gets a different initial CCSD answer.
        # One can check however that the t1/t2 from level-shifting are a solution
        # of the CCSD equations done without level-shifting.
        frozen = [[0, 1, 6, 7], []]
        mycc = pbcc.KGCCSD(kmf, frozen=frozen)
>       ekccsd, t1, t2 = mycc.kernel()
                         ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:765: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
   ...j, -0.-0.j, -0.-0.j],
         [-0.-0.j, -0.-0.j, -0.-0.j, -0.-0.j],
         [-0.-0.j, -0.-0.j, -0.-0.j, -0.-0.j]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb']), ((1, 0), 'ijmb,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rand_ccsd __________________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_rand_ccsd>

    def test_rand_ccsd(self):
        '''Single (eom-)ccsd iteration with random t1/t2.'''
        kmf = pbcscf.addons.convert_to_ghf(rand_kmf)
        # Round to make this insensitive to small changes between PySCF versions
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        rand_cc = pbcc.KGCCSD(kmf)
        eris = rand_cc.ao2mo(rand_cc.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:409: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[-0.082978  -0.21222466j,  0.22032449-0.36997143j, -0.49988563-0.48063304j, -0.19766743+0.17883553j],
       [...  ],
         [-0.        -0.j        ,  0.00207246-0.00162131j, -0.        -0.j        ,  0.00320465+0.j        ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen0 ______________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_rand_ccsd_frozen0>

    def test_rand_ccsd_frozen0(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and lowest lying orbital
        at multiple k-points frozen.'''
        kmf = pbcscf.addons.convert_to_ghf(rand_kmf)
        # Round to make this insensitive to small changes between PySCF versions
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        # frozen = 1
        rand_cc = pbcc.KGCCSD(kmf, frozen=1)
        eris = rand_cc.ao2mo(rand_cc.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:449: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[-0.082978  +0.18650093j,  0.22032449+0.33462567j, -0.49988563-0.48171172j, -0.19766743+0.25014431j],
       [...  , -0.        -0.j        ],
         [ 0.00207246-0.00162131j, -0.        -0.j        ,  0.00320465+0.j        ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb']), ((1, 0), 'ijmb,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->ijmb', ['ma', 'ijmb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen1 ______________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_rand_ccsd_frozen1>

    def test_rand_ccsd_frozen1(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and single frozen occupied
        orbital.'''
        kmf = pbcscf.addons.convert_to_ghf(rand_kmf)
        # Round to make this insensitive to small changes between PySCF versions
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        frozen = [[0,],[],[]]
        rand_cc = pbcc.KGCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(rand_cc.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        # N.B. the 0'th element frozen means we are freezing the 1'th
        #      element in the current padding scheme
        t1[0, 1] = 0.0
        t2[0, :, :, 1, :] = 0.0
        t2[:, 0, :, :, 1] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:506: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[-0.082978  -0.21222466j,  0.22032449-0.36997143j, -0.49988563-0.48063304j, -0.19766743+0.17883553j],
       [...  ],
         [-0.        -0.j        , -0.        -0.j        , -0.        -0.j        , -0.        -0.j        ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen2 ______________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_rand_ccsd_frozen2>

    def test_rand_ccsd_frozen2(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and full occupied frozen
        at a single k-point.'''
        kmf = pbcscf.addons.convert_to_ghf(rand_kmf)
        # Round to make this insensitive to small changes between PySCF versions
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        frozen = [[],[0,1,2,3],[]]
        rand_cc = pbcc.KGCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(rand_cc.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        # N.B. the 0'th element frozen means we are freezing the 1'th
        #      element in the current padding scheme
        t1[1, [0,1,2,3]] = 0.0
        t2[1, :, :, [0,1,2,3], :] = 0.0
        t2[:, 1, :, :, [0,1,2,3]] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:552: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[-0.082978  -0.21222466j,  0.22032449-0.36997143j, -0.49988563-0.48063304j, -0.19766743+0.17883553j],
       [...  ],
         [-0.        -0.j        ,  0.00207246-0.00162131j, -0.        -0.j        ,  0.00320465+0.j        ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen3 ______________________

self = <pyscf.pbc.cc.test.test_kgccsd.KnownValues testMethod=test_rand_ccsd_frozen3>

    def test_rand_ccsd_frozen3(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and single frozen virtual
        orbital.'''
        kconserv = kpts_helper.get_kconserv(rand_kmf.cell, rand_kmf.kpts)
    
        kmf = pbcscf.addons.convert_to_ghf(rand_kmf)
        # Round to make this insensitive to small changes between PySCF versions
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        frozen = [[],[],[5]]  # freezing one virtual
        rand_cc = pbcc.KGCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(rand_cc.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal() for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        t1[2, :, 0] = 0.0
        for ki in range(rand_cc.nkpts):
            for kj in range(rand_cc.nkpts):
                for ka in range(rand_cc.nkpts):
                    kb = kconserv[ki, ka, kj]
                    if ka == 2:
                        t2[ki, kj, ka, :, :, 0] = 0.0
                    if kb == 2:
                        t2[ki, kj, ka, :, :, :, 0] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kgccsd.py:604: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[-0.082978  -0.21222466j,  0.22032449-0.36997143j, -0.49988563-0.48063304j, -0.19766743+0.17883553j],
       [...  ],
         [-0.        -0.j        ,  0.00207246-0.00162131j, -0.        -0.j        ,  0.00320465+0.j        ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_ccsd_t_non_hf_frozen _____________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_ccsd_t_non_hf_frozen>

    def test_ccsd_t_non_hf_frozen(self):
        '''Tests ccsd and ccsd_t for non-Hartree-Fock references with frozen orbitals
        using supercell vs k-point calculation.'''
        n = 15
        cell = make_test_cell.test_cell_n3([n]*3)
        #import sys
        #cell.stdout = sys.stdout
        #cell.verbose = 7
    
        nk = [2, 1, 1]
        kpts = cell.make_kpts(nk)
        kpts -= kpts[0]
        kks = pbcdft.KRKS(cell, kpts=kpts)
        ekks = kks.kernel()
    
        khf = pbcscf.KRHF(cell)
        khf.__dict__.update(kks.__dict__)
    
        mycc = pbcc.KRCCSD(khf, frozen=1)
        eris = mycc.ao2mo()
>       ekcc, t1, t2 = mycc.kernel(eris=eris)
                       ^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:504: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.0650787 -0.j, -0.000639  -0.j,  0.        -0.j, -0.00556981+0.j],
         [-0.000639  +0.j,  0.01434536...([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_frozen_n3 __________________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_frozen_n3>

    def test_frozen_n3(self):
        mesh = 12
        cell = make_test_cell.test_cell_n3([mesh]*3)
        nk = (1, 1, 2)
        ehf_bench = -8.648503065380389
        ecc_bench = -0.100045112503651
    
        abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
    
        # RHF calculation
        kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
        kmf.conv_tol = 1e-9
        ehf = kmf.scf()
    
        # KRCCSD calculation, equivalent to running supercell
        # calculation with frozen=[0,1,2] (if done with larger mesh)
        cc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=[[0],[0,1]])
        cc.diis_start_cycle = 1
>       ecc, t1, t2 = cc.kernel()
                      ^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:223: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.01463554-0.01340389j,  0.01112936-0.01049205j, -0.00000068-0.00000012j,  0.00388173-0.00356656j],
      ...([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_h4_fcc_k2 __________________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_h4_fcc_k2>

    def test_h4_fcc_k2(self):
        '''Metallic hydrogen fcc lattice.  Checks versus a corresponding
        supercell calculation.
    
        NOTE: different versions of the davidson may converge to a different
        solution for the k-point IP/EA eom.  If you're getting the wrong
        root, check to see if it's contained in the supercell set of
        eigenvalues.'''
        cell = pbcgto.Cell()
        cell.atom = [['H', (0.000000000, 0.000000000, 0.000000000)],
                     ['H', (0.000000000, 0.500000000, 0.250000000)],
                     ['H', (0.500000000, 0.500000000, 0.500000000)],
                     ['H', (0.500000000, 0.000000000, 0.750000000)]]
        cell.unit = 'Bohr'
        cell.a = [[1.,0.,0.],[0.,1.,0],[0,0,2.2]]
        cell.verbose = 7
        cell.spin = 0
        cell.charge = 0
        cell.basis = [[0, [1.0, 1]],]
        cell.pseudo = 'gth-pade'
        cell.output = '/dev/null'
        #cell.max_memory = 1000
        for i in range(len(cell.atom)):
            cell.atom[i][1] = tuple(np.dot(np.array(cell.atom[i][1]),np.array(cell.a)))
        cell.build()
    
        nmp = [2, 1, 1]
    
        kmf = pbcscf.KRHF(cell)
        kmf.kpts = cell.make_kpts(nmp, scaled_center=[0.0,0.0,0.0])
        e = kmf.kernel()
    
        mycc = pbcc.KCCSD(kmf)
>       ekccsd, _, _ = mycc.kernel()
                       ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:1001: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.        +0.j,  0.        +0.j,  0.        +0.j],
         [ 0.        +0.j,  0.        +0.j,  0.        ...0.+0.j, 0.+0.j]]), array([[0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_h4_fcc_k2_frozen _______________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_h4_fcc_k2_frozen>

    def test_h4_fcc_k2_frozen(self):
        '''Metallic hydrogen fcc lattice with frozen lowest lying occupied
        and highest lying virtual orbitals.  Checks versus a corresponding
        supercell calculation.
    
        NOTE: different versions of the davidson may converge to a different
        solution for the k-point IP/EA eom.  If you're getting the wrong
        root, check to see if it's contained in the supercell set of
        eigenvalues.'''
        cell = pbcgto.Cell()
        cell.atom = [['H', (0.000000000, 0.000000000, 0.000000000)],
                     ['H', (0.000000000, 0.500000000, 0.250000000)],
                     ['H', (0.500000000, 0.500000000, 0.500000000)],
                     ['H', (0.500000000, 0.000000000, 0.750000000)]]
        cell.unit = 'Bohr'
        cell.a = [[1.,0.,0.],[0.,1.,0],[0,0,2.2]]
        cell.verbose = 7
        cell.spin = 0
        cell.charge = 0
        cell.basis = [[0, [1.0, 1]],]
        cell.pseudo = 'gth-pade'
        cell.output = '/dev/null'
        #cell.max_memory = 1000
        for i in range(len(cell.atom)):
            cell.atom[i][1] = tuple(np.dot(np.array(cell.atom[i][1]),np.array(cell.a)))
        cell.build()
    
        nmp = [2, 1, 1]
    
        kmf = pbcscf.KRHF(cell)
        kmf.kpts = cell.make_kpts(nmp, scaled_center=[0.0,0.0,0.0])
        e = kmf.kernel()
    
        frozen = [[0, 3], []]
        mycc = pbcc.KCCSD(kmf, frozen=frozen)
>       ekccsd, _, _ = mycc.kernel()
                       ^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:1074: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[0.+0.j, 0.+0.j, 0.+0.j],
         [0.+0.j, 0.+0.j, 0.+0.j],
         [0.+0.j, 0.+0.j, 0.+0.j]],

        [[...0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j]]), array([[0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rand_ccsd __________________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rand_ccsd>

    def test_rand_ccsd(self):
        '''Single (eom-)ccsd iteration with random t1/t2.'''
        kmf = rand_kmf.copy()
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        rand_cc = pbcc.KRCCSD(kmf)
        eris = rand_cc.ao2mo(kmf.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal().real for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
    
        t1, t2 = rand_cc.t1, rand_cc.t2
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:764: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.00281668+0.0001208j ,  0.00349808+0.0050177j ],
         [ 0.00349808+0.0050177j , -0.00124074+0.010289j...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [-0.49988563-0.47261241j, -0.19766743+0.17046751j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen0 ______________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rand_ccsd_frozen0>

    def test_rand_ccsd_frozen0(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and lowest lying orbital
        at multiple k-points frozen.'''
        kmf = rand_kmf.copy()
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        rand_cc = pbcc.KRCCSD(kmf, frozen=1)
        eris = rand_cc.ao2mo(kmf.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal().real for k in range(rand_cc.nkpts)]
    
        t1, t2 = rand_t1_t2(kmf, rand_cc)
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:794: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[-0.00218323-0.00205632j,  0.00020738-0.00684358j],
         [ 0.00020738-0.00684358j,  0.01267165-0.0087230...ray([[-0.082978  -0.31373979j,  0.22032449-0.15443927j]]), array([[-0.082978  -0.31373979j,  0.22032449-0.15443927j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ic,klcd->ikld', ['ld', 'ikld']), ((1, 0), 'ikld,ld->ki', ['ki'])]
contraction = ((1, 0), 'ic,klcd->ikld', ['ld', 'ikld'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen1 ______________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rand_ccsd_frozen1>

    def test_rand_ccsd_frozen1(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and single frozen occupied
        orbital.'''
        kmf = rand_kmf.copy()
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        frozen = [[0,],[],[]]
        rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(kmf.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal().real for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        # N.B. the 0'th element frozen means we are freezing the 1'th
        #      element in the current padding scheme
        t1[0, 1] = 0.0
        t2[0, :, :, 1, :] = 0.0
        t2[:, 0, :, :, 1] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:842: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[-0.00218323-0.00205632j,  0.00020738-0.00684358j],
         [ 0.00020738-0.00684358j,  0.01267165-0.0087230...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [ 0.        +0.j        ,  0.        +0.j        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen2 ______________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rand_ccsd_frozen2>

    def test_rand_ccsd_frozen2(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and full occupied frozen
        at a single k-point.'''
        kmf = rand_kmf.copy()
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        frozen = [[],[0,1],[]]
        rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(kmf.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal().real for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        # N.B. the 0'th element frozen means we are freezing the 1'th
        #      element in the current padding scheme
        t1[1, [0,1]] = 0.0
        t2[1, :, :, [0,1], :] = 0.0
        t2[:, 1, :, :, [0,1]] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:885: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.00281668+0.0001208j ,  0.00349808+0.0050177j ],
         [ 0.00349808+0.0050177j , -0.00124074+0.010289j...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [-0.49988563-0.47261241j, -0.19766743+0.17046751j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_rand_ccsd_frozen3 ______________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rand_ccsd_frozen3>

    def test_rand_ccsd_frozen3(self):
        '''Single (eom-)ccsd iteration with random t1/t2 and single frozen virtual
        orbital.'''
        kmf = rand_kmf.copy()
        mat_veff = kmf.get_veff().round(4)
        mat_hcore = kmf.get_hcore().round(4)
        kmf.get_veff = lambda *x: mat_veff
        kmf.get_hcore = lambda *x: mat_hcore
    
        kconserv = kpts_helper.get_kconserv(kmf.cell, kmf.kpts)
    
        frozen = [[],[],[3]]  # freezing one virtual
        rand_cc = pbcc.KRCCSD(kmf, frozen=frozen)
        eris = rand_cc.ao2mo(kmf.mo_coeff)
        eris.mo_energy = [eris.fock[k].diagonal().real for k in range(rand_cc.nkpts)]
        t1, t2 = rand_t1_t2(kmf, rand_cc)
        # Manually zero'ing out the frozen elements of the t1/t2
        t1[2, :, 0] = 0.0
        for ki in range(rand_cc.nkpts):
            for kj in range(rand_cc.nkpts):
                for ka in range(rand_cc.nkpts):
                    kb = kconserv[ki, ka, kj]
                    if ka == 2:
                        t2[ki, kj, ka, :, :, 0] = 0.0
                    if kb == 2:
                        t2[ki, kj, ka, :, :, :, 0] = 0.0
    
>       Ht1, Ht2 = rand_cc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:934: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.00281668+0.0001208j ,  0.00349808+0.0050177j ],
         [ 0.00349808+0.0050177j , -0.00124074+0.010289j...array([[-0.082978  -0.29554775j,  0.22032449+0.37811744j],
       [-0.49988563-0.47261241j, -0.19766743+0.17046751j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_rccsd_t_hf_against_so ____________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_rccsd_t_hf_against_so>

    def test_rccsd_t_hf_against_so(self):
        '''Tests restricted ccsd and ccsd_t for Hartree-Fock references against
        the general spin-orbital implementation.'''
        n = 15
        cell = make_test_cell.test_cell_n3([n]*3)
        #import sys
        #cell.stdout = sys.stdout
        #cell.verbose = 7
    
        nk = [2, 1, 1]
        kpts = cell.make_kpts(nk)
        kpts -= kpts[0]
        kks = pbcscf.KRHF(cell, kpts=kpts)
        ekks = kks.kernel()
        self.assertAlmostEqual(ekks, -10.530978858287662, 5)
    
        khf = pbcscf.KRHF(cell)
        khf.__dict__.update(kks.__dict__)
    
        mycc = pbcc.KGCCSD(khf, frozen=None)
        eris = mycc.ao2mo()
>       ekgcc, t1, t2 = mycc.kernel(eris=eris)
                        ^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:623: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/gccsd.py:139: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:394: in ccsd
    e_corr, self.t1, self.t2 = ccsd.CCSD.ccsd(self, t1, t2, eris)
                               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd.py:173: in update_amps
    tmp -= einsum('ie,ma,mbej->ijab', t1[ki], t1[km], eris_ovvo[km, kb, ke])
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ie,ma,mbej->ijab'
tensors = [array([[0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j],
       [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0...        ,
           0.        -0.j        , -0.        -0.j        , -0.00029349+0.j        ]]]], shape=(8, 8, 8, 8))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'mbej,ie->bijm', ['ma', 'bijm']), ((1, 0), 'bijm,ma->ijab', ['ijab'])]
contraction = ((2, 0), 'mbej,ie->bijm', ['ma', 'bijm'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_single_kpt __________________________

self = <pyscf.pbc.cc.test.test_krccsd.KnownValues testMethod=test_single_kpt>

    def test_single_kpt(self):
        cell = pbcgto.Cell()
        cell.atom = '''
        H 0 0 0
        H 1 0 0
        H 0 1 0
        H 0 1 1
        '''
        cell.a = np.eye(3)*2
        cell.basis = [[0, [1.2, 1]], [1, [1.0, 1]]]
        cell.verbose = 0
        cell.build()
    
        kpts = cell.get_abs_kpts([.5,.5,.5]).reshape(1,3)
        mf = pbcscf.KRHF(cell, kpts=kpts).run(conv_tol=1e-9)
        kcc = pbcc.kccsd_rhf.RCCSD(mf)
        kcc.level_shift = .05
>       e0 = kcc.kernel()[0]
             ^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd.py:198: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_rhf.py:601: in kernel
    return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:623: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_rhf.py:71: in update_amps
    Foo = imdk.cc_Foo(t1, t2, eris, kconserv)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kintermediates_rhf.py:51: in cc_Foo
    Fki[ki] += einsum('klcd,ic,ld->ki',Soovv,t1[ki],t1[kl])
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'klcd,ic,ld->ki'
tensors = [array([[[[ 0.04816196-0.j        , -0.00000036+0.j        ,  0.0000001 -0.j        , -0.01025719+0.j        , -0.0000...    [0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j, 0.+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,klcd->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,klcd->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n0 ____________________________

self = <pyscf.pbc.cc.test.test_krccsd_gamma.KnownValues testMethod=test_111_n0>

    def test_111_n0(self):
        L = 10.0
        n = 11
        cell = make_test_cell.test_cell_n0(L,[n]*3)
        nk = (1, 1, 1)
        hf_111 = -0.73491491306419987
        cc_111 = -1.1580008204825658e-05
>       escf,ecc=run_cell(cell,n,nk)
                 ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd_gamma.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_krccsd_gamma.py:49: in run_cell
    ecc, t1, it2 = cc.kernel()
                   ^^^^^^^^^^^
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:33: in ccsd
    return rccsd.RCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[0.0131256]]]]), array([[-0.]]), array([[-0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ic,kcld->dikl', ['ld', 'dikl']), ((1, 0), 'dikl,ld->ki', ['ki'])]
contraction = ((1, 0), 'ic,kcld->dikl', ['ld', 'dikl'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n1 ____________________________

self = <pyscf.pbc.cc.test.test_krccsd_gamma.KnownValues testMethod=test_111_n1>

    def test_111_n1(self):
        L = 7.0
        n = 9
        cell = make_test_cell.test_cell_n1(L,[n]*3)
        nk = (1, 1, 1)
        hf_111 = -0.73506011036963814
        cc_111 = -0.023265431169472835
>       escf,ecc=run_cell(cell,n,nk)
                 ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd_gamma.py:72: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_krccsd_gamma.py:49: in run_cell
    ecc, t1, it2 = cc.kernel()
                   ^^^^^^^^^^^
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:33: in ccsd
    return rccsd.RCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.07153345,  0.        , -0.        ,  0.        ]],

        [[ 0.        ,  0.07153345, -0.        ,  0....[ 0.        ,  0.        , -0.        ,  0.01638805]]]]), array([[ 0.,  0., -0.,  0.]]), array([[ 0.,  0., -0.,  0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ic,kcld->ikld', ['ld', 'ikld']), ((1, 0), 'ikld,ld->ki', ['ki'])]
contraction = ((1, 0), 'ic,kcld->ikld', ['ld', 'ikld'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_111_n3 ____________________________

self = <pyscf.pbc.cc.test.test_krccsd_gamma.KnownValues testMethod=test_111_n3>

    def test_111_n3(self):
        L = 10.0
        n = 11
        cell = make_test_cell.test_cell_n3([n]*3)
        nk = (1, 1, 1)
        hf_111 = -7.4117951240232118
        cc_111 = -0.19468901057053406
>       escf,ecc=run_cell(cell,n,nk)
                 ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd_gamma.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_krccsd_gamma.py:49: in run_cell
    ecc, t1, it2 = cc.kernel()
                   ^^^^^^^^^^^
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:33: in ccsd
    return rccsd.RCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.05794962, -0.        , -0.        , -0.0000398 ],
         [ 0.01979099,  0.        ,  0.        ,  0.05...   [ 0.        ,  0.        , -0.00000001,  0.        ],
       [ 0.        ,  0.00000001,  0.        , -0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->ck', ['ic', 'ck']), ((1, 0), 'ck,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->ck', ['ic', 'ck'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_311_n1 ____________________________

self = <pyscf.pbc.cc.test.test_krccsd_gamma.KnownValues testMethod=test_311_n1>

    def test_311_n1(self):
        L = 7.0
        n = 9
        cell = make_test_cell.test_cell_n1(L,[n]*3)
        nk = (3, 1, 1)
        hf_311 = -0.92687629918229486
        cc_311 = -0.042702177586414237
>       escf,ecc=run_cell(cell,n,nk)
                 ^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_krccsd_gamma.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_krccsd_gamma.py:49: in run_cell
    ecc, t1, it2 = cc.kernel()
                   ^^^^^^^^^^^
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:33: in ccsd
    return rccsd.RCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.03913443,  0.        , -0.        ,  0.        ,  0.        , -0.        , -0.        , -0.        , -0.....,  0.,  0., -0.,  0., -0., -0., -0., -0., -0.],
       [ 0.,  0., -0.,  0., -0.,  0., -0.,  0., -0.,  0., -0.,  0.]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_kuccsd_rdm_slow _______________________

self = <pyscf.pbc.cc.test.test_kuccsd.KnownValues testMethod=test_kuccsd_rdm_slow>

    def test_kuccsd_rdm_slow(self):
        a0 = 3.0
        nmp = [3,1,1]
        vec = [[ 3.0/2.0*a0,np.sqrt(3.0)/2.0*a0,  0],
               [-3.0/2.0*a0,np.sqrt(3.0)/2.0*a0,  0],
               [          0,                  0,a0]]
        bas = [[0, [2., 1.]], [0, [.4, 1.]]]
        pos = [['H',(-a0/2.0,0,0)],
               ['H',( a0/2.0,0,0)]]
    
        cell = gto.M(unit='B',a=vec,atom=pos,basis=bas,verbose=4,output='/dev/null')
    
        kpts = cell.make_kpts(nmp)
        kmf = scf.KUHF(cell,kpts,exxdiv=None).density_fit()
    
        dm = kmf.get_init_guess()
        aoind = cell.aoslice_by_atom()
        idx0, idx1 = aoind
        dm[0,:,idx0[2]:idx0[3], idx0[2]:idx0[3]] = 0
        dm[0,:,idx1[2]:idx1[3], idx1[2]:idx1[3]] = dm[0,:,idx1[2]:idx1[3], idx1[2]:idx1[3]] * 2
        dm[1,:,idx0[2]:idx0[3], idx0[2]:idx0[3]] = dm[1,:,idx0[2]:idx0[3], idx0[2]:idx0[3]] * 2
        dm[1,:,idx1[2]:idx1[3], idx1[2]:idx1[3]] = 0
    
        ehf = kmf.kernel(dm)
    
        kcc = kmf.CCSD()
>       ecc, t1, t2 = kcc.kernel()
                      ^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kuccsd.py:391: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[ 0.02167534+0.j        , -0.0009079 -0.j        ,  0.00123809-0.j        ],
            [-0.0009079 +0.j...        [0., 0., 1.],
         [0., 1., 0.]],

        [[0., 1., 0.],
         [1., 0., 0.],
         [0., 0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->iawxyz', ['xyzw', 'iawxyz']), ((1, 0), 'iawxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->iawxyz', ['xyzw', 'iawxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_update_amps _________________________

self = <pyscf.pbc.cc.test.test_kuccsd.KnownValues testMethod=test_update_amps>

    def test_update_amps(self):
        np.random.seed(2)
        # Running HF and CCSD with 1x1x2 Monkhorst-Pack k-point mesh
        kmf = scf.KUHF(cell, kpts=cell.make_kpts([1,1,3]), exxdiv=None)
        nmo = cell.nao_nr()
        kmf.mo_occ = np.zeros((2,3,nmo))
        kmf.mo_occ[0,:,:3] = 1
        kmf.mo_occ[1,:,:1] = 1
        kmf.mo_energy = np.arange(nmo) + np.random.random((2,3,nmo)) * .3
        kmf.mo_energy[kmf.mo_occ == 0] += 2
    
        mo = (np.random.random((2,3,nmo,nmo)) +
              np.random.random((2,3,nmo,nmo))*1j - .5-.5j)
        s = kmf.get_ovlp()
        kmf.mo_coeff = np.empty_like(mo)
        nkpts = len(kmf.kpts)
        for k in range(nkpts):
            kmf.mo_coeff[0,k] = lo.orth.vec_lowdin(mo[0,k], s[k])
            kmf.mo_coeff[1,k] = lo.orth.vec_lowdin(mo[1,k], s[k])
    
        mycc = kccsd_uhf.KUCCSD(kmf)
        eris = mycc.ao2mo()
        np.random.seed(1)
        nocc = mycc.nocc
        nvir = nmo - nocc[0], nmo - nocc[1]
        t1, t2 = rand_t1_t2(cell, kmf.kpts, nocc, nvir)
>       Ht1, Ht2 = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kuccsd.py:151: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/kccsd_uhf.py:119: in update_amps
    Ht1b -= einsum('yxwnmea,xzymine,xyzw->zia', t2ab, eris.OOov, P)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'yxwnmea,xzymine,xyzw->zia'
tensors = [array([[[[[[[ 0.47598907-0.48590771j,  0.40156258+0.2159457j ,  0.09560793+0.06449832j]]],


          [[[-0.46757367...        [0., 0., 1.],
         [0., 1., 0.]],

        [[0., 1., 0.],
         [1., 0., 0.],
         [0., 0., 1.]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xzymine,yxwnmea->iawxyz', ['xyzw', 'iawxyz']), ((1, 0), 'iawxyz,xyzw->zia', ['zia'])]
contraction = ((1, 0), 'xzymine,yxwnmea->iawxyz', ['xyzw', 'iawxyz'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ test_kuccsd_openshell _____________________________

    def test_kuccsd_openshell():
        cell = gto.M(
            unit = 'B',
            a = [[ 0.,          6.74027466,  6.74027466],
                 [ 6.74027466,  0.,          6.74027466],
                 [ 6.74027466,  6.74027466,  0.        ]],
            mesh = [13]*3,
            atom = '''H 0 0 0
                      H 1.68506866 1.68506866 1.68506866
                      H 3.37013733 3.37013733 3.37013733''',
            basis = [[0, (1., 1.)], [0, (.5, 1.)]],
            verbose = 1,
            charge = 0,
            spin = 1,
        )
    
        nmp = [3,1,1]
        # cell spin multiplied by nkpts
        cell.spin = cell.spin*3
    
        # treating 3*1*1 supercell at gamma point
        supcell = super_cell(cell,nmp)
        umf  = scf.UHF(supcell,exxdiv=None)
        umf.conv_tol = 1e-11
        ehf  = umf.kernel()
    
        ucc  = cc.UCCSD(umf)
        ucc.conv_tol = 1e-12
>       ecc, t1, t2 = ucc.kernel()
                      ^^^^^^^^^^^^

pyscf/pbc/cc/test/test_kuccsd_openshell.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/cc/uccsd.py:597: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:72: in ccsd
    return uccsd.UCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:613: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:56: in kernel
    eccsd = mycc.energy(t1, t2, eris)
            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/uccsd.py:363: in energy
    e += 0.5*lib.einsum('ia,jb,iajb',t1a, t1a, eris_ovov)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ia,jb,iajb'
tensors = [array([[-0., -0.,  0., -0.,  0., -0.,  0., -0.,  0., -0., -0.,  0.],
       [ 0., -0., -0., -0.,  0., -0., -0., -0., ...   ,  0.        , -0.00486322,  0.0033916 , -0.        ,
           0.        ,  0.0034918 ]]]], shape=(6, 12, 6, 12))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'iajb,ia->jb', ['jb', 'jb']), ((1, 0), 'jb,jb->', [''])]
contraction = ((2, 0), 'iajb,ia->jb', ['jb', 'jb'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_water ____________________________

self = <pyscf.pbc.cc.test.test_rccsd_t_shift.KnownValues testMethod=test_water>

    def test_water(self):
        atom = '''
        O          0.00000        0.00000        0.11779
        H          0.00000        0.75545       -0.47116
        H          0.00000       -0.75545       -0.47116
        '''
        basis = 'gth-dzvp'
        pseudo = 'gth-hf-rev'
        a = np.eye(3) * 30
        cell = gto.M(atom=atom, basis=basis, a=a, pseudo=pseudo)
    
>       eccsd_gamma, et_gamma = run_cell(cell, [0,0,0])
                                ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/cc/test/test_rccsd_t_shift.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/cc/test/test_rccsd_t_shift.py:34: in run_cell
    mcc.kernel(eris=eris)
pyscf/cc/rccsd.py:171: in kernel
    return self.ccsd(t1, t2, eris, mbpt2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/cc/ccsd.py:33: in ccsd
    return rccsd.RCCSD.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:188: in ccsd
    return ccsd.CCSDBase.ccsd(self, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1098: in ccsd
    kernel(self, eris, t1, t2, max_cycle=self.max_cycle,
pyscf/cc/ccsd.py:70: in kernel
    t1new, t2new = mycc.update_amps(t1, t2, eris)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rccsd.py:54: in update_amps
    Foo = imd.cc_Foo(t1,t2,eris)
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/rintermediates.py:35: in cc_Foo
    Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kcld,ic,ld->ki'
tensors = [array([[[[ 0.04054949, -0.        ,  0.        ,  0.0194989 , -0.        ,  0.02928249,  0.        , -0.0237685 ,  0....-0.        , -0.        ,  0.        ,  0.        ,  0.00000002,  0.        ,  0.        ,  0.        ,  0.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'ld,kcld->kc', ['ic', 'kc']), ((1, 0), 'kc,ic->ki', ['ki'])]
contraction = ((2, 0), 'ld,kcld->kc', ['ic', 'kc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_convert_from _________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_convert_from>

    def test_convert_from(self):
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kumf = pscf.KUKS(cell, kpts=kpts)
        kumf.xc = 'lda'
>       kumf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:304: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_get_bands __________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_get_bands>

    def test_get_bands(self):
        kpts = cell.make_kpts(nk,
                              space_group_symmetry=True,
                              time_reversal_symmetry=True)
        kumf = pscf.KUKS(cell, kpts=kpts)
        kumf.xc = 'lda'
        kumf.chkfile = 'test_get_bands_ksymm.chk'
>       kumf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:326: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_gga_df ____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_gga_df>

    def test_gga_df(self):
        kpts0 = He.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(He, kpts=kpts0).density_fit()
        kmf0.xc = 'pbe'
        kmf0.kernel()
    
        kpts = He.make_kpts(nk, with_gamma_point=False, space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(He, kpts=kpts).density_fit()
        kmf.xc = 'pbe'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:179: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821728]]]), array([[[1.        +0.j, 0.71555734-0.j],
        [0.71555734-0.j, 1.00158213-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_gga_df_newton ________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_gga_df_newton>

    def test_gga_df_newton(self):
        kpts0 = He.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(He, kpts=kpts0).density_fit()
        kmf0.xc = 'pbe'
        kmf0 = kmf0.newton()
        kmf0.kernel()
    
        kpts = He.make_kpts(nk, with_gamma_point=False, space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(He, kpts=kpts).density_fit()
        kmf.xc = 'pbe'
        kmf = kmf.newton()
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:193: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/soscf/newton_ah.py:749: in kernel
    kernel(self, mo_coeff, mo_occ, dm0, conv_tol=self.conv_tol,
pyscf/soscf/newton_ah.py:500: in kernel
    dm = mf.get_init_guess(mf._scf.mol, mf.init_guess)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821728]]]), array([[[1.        +0.j, 0.71555734-0.j],
        [0.71555734-0.j, 1.00158213-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_krks_gamma_center ______________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_krks_gamma_center>

    def test_krks_gamma_center(self):
        kpts0 = cell.make_kpts(nk, with_gamma_point=True)
        kmf0 = krks.KRKS(cell, kpts=kpts0)
        kmf0.xc = 'lda'
        kmf0.kernel()
        rho0 = kmf0.get_rho()
    
        kpts = cell.make_kpts(nk, with_gamma_point=True,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(cell, kpts=kpts)
        kmf.xc = 'lda'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:84: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.    ...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_krks_monkhorst ________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_krks_monkhorst>

    def test_krks_monkhorst(self):
        kpts0 = cell.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(cell, kpts=kpts0)
        kmf0.xc = 'lda'
        kmf0.kernel()
    
        kpts = cell.make_kpts(nk, with_gamma_point=False,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(cell, kpts=kpts)
        kmf.xc = 'lda'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:99: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.5, 0.5]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...2747j, -0.        -0.j        ,
          0.        -0.j        , -0.        -0.j        ,  0.59011677-0.j        ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_krks_multigrid_newton ____________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_krks_multigrid_newton>

    def test_krks_multigrid_newton(self):
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
>       kmf = pscf.KRKS(cell, kpts=kpts).multigrid_numint().newton().run()
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_krks_ksym.py:348: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/soscf/newton_ah.py:749: in kernel
    kernel(self, mo_coeff, mo_occ, dm0, conv_tol=self.conv_tol,
pyscf/soscf/newton_ah.py:500: in kernel
    dm = mf.get_init_guess(mf._scf.mol, mf.init_guess)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.    ...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_krks_symorb _________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_krks_symorb>

    def test_krks_symorb(self):
        cell1 = cell.copy()
        cell1.build(symmorphic=True)
        kpts = cell1.make_kpts([2,2,2], with_gamma_point=True,space_group_symmetry=True)
>       kmf = pscf.KRKS(cell1, kpts=kpts).run()
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_krks_ksym.py:134: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.125, 0.375, 0.5  ]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0. ...5517248 +0.j, -0.5517248 +0.j, -0.28660136+0.j,  0.        +0.j,  0.53428118-0.j,  0.53428118-0.j,  1.07004424-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_kuks_gamma_center ______________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_kuks_gamma_center>

    def test_kuks_gamma_center(self):
        kpts0 = cell.make_kpts(nk, with_gamma_point=True)
        kumf0 = kuks.KUKS(cell, kpts=kpts0)
        kumf0.xc = 'lda'
        kumf0.kernel()
        rho0 = kumf0.get_rho()
    
        kpts = cell.make_kpts(nk, with_gamma_point=True,space_group_symmetry=True,time_reversal_symmetry=True)
        kumf = pscf.KUKS(cell, kpts=kpts)
        kumf.xc = 'lda'
>       kumf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:112: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_kuks_monkhorst ________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_kuks_monkhorst>

    def test_kuks_monkhorst(self):
        kpts0 = cell.make_kpts(nk, with_gamma_point=False)
        kumf0 = kuks.KUKS(cell, kpts=kpts0)
        kumf0.xc = 'lda'
        kumf0.kernel()
    
        kpts = cell.make_kpts(nk, with_gamma_point=False,space_group_symmetry=True,time_reversal_symmetry=True)
        kumf = pscf.KUKS(cell, kpts=kpts)
        kumf.xc = 'lda'
>       kumf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:127: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.5, 0.5]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0.       ...2747j, -0.        -0.j        ,
          0.        -0.j        , -0.        -0.j        ,  0.59011677-0.j        ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->kx', ['k', 'kx']), ((1, 0), 'kx,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->kx', ['k', 'kx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_kuks_multigrid_newton ____________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_kuks_multigrid_newton>

    def test_kuks_multigrid_newton(self):
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
>       kmf = pscf.KUKS(cell, kpts=kpts).multigrid_numint().newton().run()
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_krks_ksym.py:354: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/soscf/newton_ah.py:749: in kernel
    kernel(self, mo_coeff, mo_occ, dm0, conv_tol=self.conv_tol,
pyscf/soscf/newton_ah.py:500: in kernel
    dm = mf.get_init_guess(mf._scf.mol, mf.init_guess)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_lda_df ____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_lda_df>

    def test_lda_df(self):
        kpts0 = He.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(He, kpts=kpts0).density_fit()
        kmf0.xc = 'lda'
        kmf0.kernel()
    
        kpts = He.make_kpts(nk, with_gamma_point=False, space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(He, kpts=kpts).density_fit()
        kmf.xc = 'lda'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:167: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821728]]]), array([[[1.        +0.j, 0.71555734-0.j],
        [0.71555734-0.j, 1.00158213-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_multigrid __________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_multigrid>

    def test_multigrid(self):
        kmf0 = krks.KRKS(cell, kpts=cell.make_kpts(nk))
        kmf0.xc = 'lda'
        kmf0._numint = multigrid.MultiGridNumInt(cell)
        kmf0.kernel()
        rho0 = kmf0.get_rho()
    
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(cell, kpts=kpts)
        kmf.xc = 'lda'
        kmf._numint = multigrid.MultiGridNumInt(cell)
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:238: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.    ...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_multigrid_kuks ________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_multigrid_kuks>

    def test_multigrid_kuks(self):
        kmf0 = pscf.KUKS(cell, kpts=cell.make_kpts(nk))
        kmf0.xc = 'lda'
        kmf0._numint = multigrid.MultiGridNumInt(cell)
        kmf0.kernel()
        rho0 = kmf0.get_rho()
    
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KUKS(cell, kpts=kpts)
        kmf.xc = 'lda'
        kmf._numint = multigrid.MultiGridNumInt(cell)
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:262: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_rsh _____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_rsh>

    def test_rsh(self):
        kpts0 = He.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(He, kpts=kpts0)
        kmf0.xc = 'camb3lyp'
        kmf0.kernel()
    
        kpts = He.make_kpts(nk, with_gamma_point=False, space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(He, kpts=kpts)
        kmf.xc = 'camb3lyp'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:151: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821728]]]), array([[[1.        +0.j, 0.71555734-0.j],
        [0.71555734-0.j, 1.00158213-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_rsh_df ____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_rsh_df>

    def test_rsh_df(self):
        kpts0 = He.make_kpts(nk, with_gamma_point=False)
        kmf0 = krks.KRKS(He, kpts=kpts0).density_fit()
        kmf0.xc = 'camb3lyp'
        kmf0.kernel()
    
        kpts = He.make_kpts(nk, with_gamma_point=False, space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(He, kpts=kpts).density_fit()
        kmf.xc = 'camb3lyp'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:205: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[0.00822224, 0.11676583],
                 [0.11676583, 1.65821728]]]), array([[[1.        +0.j, 0.71555734-0.j],
        [0.71555734-0.j, 1.00158213-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_to_rhf ____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_to_rhf>

    def test_to_rhf(self):
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kumf = pscf.KUKS(cell, kpts=kpts)
        kumf.xc = 'lda'
>       kumf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:292: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_to_uhf ____________________________

self = <pyscf.pbc.dft.test.test_krks_ksym.KnownValues testMethod=test_to_uhf>

    def test_to_uhf(self):
        kpts = cell.make_kpts(nk,space_group_symmetry=True,time_reversal_symmetry=True)
        kmf = pscf.KRKS(cell, kpts=kpts)
        kmf.xc = 'lda'
>       kmf.kernel()

pyscf/pbc/dft/test/test_krks_ksym.py:279: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.    ...        -0.j, -0.54903114+0.j,  0.        -0.j,  0.        -0.j, -0.        -0.j,  0.        -0.j,  0.71268193-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_KRKSpU_ksymm _________________________

self = <pyscf.pbc.dft.test.test_krkspu.KnownValues testMethod=test_KRKSpU_ksymm>

    def test_KRKSpU_ksymm(self):
        cell1 = cell.copy()
        cell1.basis = 'gth-szv'
        cell1.mesh = [16,]*3
        cell1.build()
    
        U_idx = ["1 C 2p"]
        U_val = [5.0]
    
        kmesh = [2, 2, 1]
        kpts0 = cell1.make_kpts(kmesh, wrap_around=True)
        mf0 = pdft.KRKSpU(cell1, kpts0, U_idx=U_idx, U_val=U_val, C_ao_lo='minao')
        e0 = mf0.kernel()
    
        kpts = cell1.make_kpts(kmesh, wrap_around=True,
                               space_group_symmetry=True, time_reversal_symmetry=True)
        assert kpts.nkpts_ibz == 3
        mf = pdft.KRKSpU(cell1, kpts, U_idx=U_idx, U_val=U_val, C_ao_lo='minao')
>       e1 = mf.kernel()
             ^^^^^^^^^^^

pyscf/pbc/dft/test/test_krkspu.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[ 2.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.    ...        +0.j, -0.        -0.j,  0.        -0.j, -0.        -0.j, -0.        +0.j,  0.        +0.j,  1.62233716-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_kuks_as_kuhf _________________________

self = <pyscf.pbc.dft.test.test_kuks.KnownValues testMethod=test_kuks_as_kuhf>

    def test_kuks_as_kuhf(self):
        cell = pbcgto.Cell()
        cell.atom = "He 0 0 0; He 1 1 1"
        cell.basis = [[0, [1, 1]], [0, [.5, 1]]]
        cell.spin = 2
        cell.a = np.eye(3) * 3
        cell.build()
    
        kmesh = [3, 1, 1]
        kpts = cell.make_kpts(kmesh, time_reversal_symmetry=True)
        mf = pbcdft.KUKS(cell, kpts, xc="hf")
        mf.max_cycle = 1
>       mf.kernel()

pyscf/pbc/dft/test/test_kuks.py:129: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.33333333, 0.66666667]), array([[[[ 0.2692501 ,  0.24320838, -0.05072588,  0.01813939],
         [ 0.24320838...        ],
        [0.02683389-0.00066294j, 0.07574433-0.00466527j, 0.91551317-0.j        , 1.00097187-0.j        ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->kx', ['k', 'kx']), ((1, 0), 'kx,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->kx', ['k', 'kx'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_KUKSpU_ksymm _________________________

self = <pyscf.pbc.dft.test.test_kukspu.KnownValues testMethod=test_KUKSpU_ksymm>

    def test_KUKSpU_ksymm(self):
        cell1 = cell.copy()
        cell1.basis = 'gth-szv'
        cell1.mesh = [16,]*3
        cell1.build()
    
        U_idx = ["1 C 2p"]
        U_val = [5.0]
    
        kmesh = [2, 2, 1]
        kpts0 = cell1.make_kpts(kmesh, wrap_around=True)
        mf0 = pdft.KUKSpU(cell1, kpts0, U_idx=U_idx, U_val=U_val, C_ao_lo='minao')
        e0 = mf0.kernel()
    
        kpts = cell1.make_kpts(kmesh, wrap_around=True,
                               space_group_symmetry=True, time_reversal_symmetry=True)
        assert kpts.nkpts_ibz == 3
        mf = pdft.KUKSpU(cell1, kpts, U_idx=U_idx, U_val=U_val, C_ao_lo='minao')
>       e1 = mf.kernel()
             ^^^^^^^^^^^

pyscf/pbc/dft/test/test_kukspu.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf_ksymm.py:169: in get_init_guess
    ne = lib.einsum('k,xkij,kji->x', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,xkij,kji->x'
tensors = [array([0.25, 0.5 , 0.25]), array([[[[ 1.        ,  0.        ,  0.        ,  0.        , -0.        ,  0.        ,  0...        +0.j, -0.        -0.j,  0.        -0.j, -0.        -0.j, -0.        +0.j,  0.        +0.j,  1.62233716-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,xkij->xk', ['k', 'xk']), ((1, 0), 'xk,k->x', ['x'])]
contraction = ((2, 1), 'kji,xkij->xk', ['k', 'xk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_eval_rhoG_nonorth_gga ____________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_eval_rhoG_nonorth_gga>

    def test_eval_rhoG_nonorth_gga(self):
        mydf = multigrid.MultiGridNumInt(cell_nonorth)
>       rhoG = multigrid._eval_rhoG(mydf, dm, hermi=1, kpts=kpts, deriv=1,
                                    rhog_high_order=True)

pyscf/pbc/dft/test/test_multigrid.py:278: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:653: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 2.31413406, 0.2111437 , 0.2541592 , 0.20315739, 0.06980685,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_eval_rhoG_orth_gga ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_eval_rhoG_orth_gga>

    def test_eval_rhoG_orth_gga(self):
        mydf = multigrid.MultiGridNumInt(cell_orth)
>       rhoG = multigrid._eval_rhoG(mydf, dm, hermi=1, kpts=kpts, deriv=1,
                                    rhog_high_order=True)

pyscf/pbc/dft/test/test_multigrid.py:265: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:653: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 2.31413406, 0.2111437 , 0.2541592 , 0.20315739, 0.06980685,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_eval_rhoG_orth_kpts _____________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_eval_rhoG_orth_kpts>

    def test_eval_rhoG_orth_kpts(self):
        numpy.random.seed(9)
        dm = numpy.random.random(dm1.shape) + numpy.random.random(dm1.shape) * 1j
        mydf = multigrid.MultiGridNumInt(cell_orth)
>       rhoG = multigrid._eval_rhoG(mydf, dm, hermi=0, kpts=kpts, deriv=0,
                                    rhog_high_order=True)

pyscf/pbc/dft/test/test_multigrid.py:251: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:639: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[0.01037415+0.03584792j, 0.50187459+0.39023337j, 0.08405965+0.83797882j, 0.34549864+0.78137289j, 0.01037415+... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_gen_rhf_response _______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_gen_rhf_response>

    def test_gen_rhf_response(self):
        numpy.random.seed(9)
        nkpts = len(kpts)
        nao = cell_he.nao
        mo = numpy.random.rand(nkpts, nao, 4)
        mo_occ = np.ones((nkpts, 4))
        dm0 = np.einsum('kpi,kqi->kpq', mo, mo)
    
        dm1 = numpy.random.random(dm0.shape)
        dm1 = dm1 + dm1.transpose(0,2,1)
        dm1[1] = dm1[0]
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.KNumInt()
    
        mf = dft.KRKS(cell_he)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
        mf.kpts = kpts
    
        mf.xc = 'lda,'
        ref = dft.numint.nr_rks_fxc(ni, cell_he, mydf.grids, mf.xc, dm0, dm1,
                                    hermi=1, kpts=kpts)
        vj = mydf.get_jk(dm1, with_k=False, kpts=kpts)[0]
        ref += vj
>       v = mf.gen_response(mo, mo_occ, hermi=1)(dm1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:312: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/krks.py:155: in gen_response
    rho0, vxc, fxc = ni.cache_xc_kernel(cell, mf.grids, mf.xc, mo_coeff,
pyscf/pbc/dft/multigrid/multigrid.py:1927: in cache_xc_kernel
    return cache_xc_kernel(self, xc_code, mo_coeff, mo_occ, spin, kpts)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1420: in cache_xc_kernel
    return cache_xc_kernel1(mydf, xc_code, dm, spin, kpts)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[0.51568723, 0.35185177, 0.37452944, 0.45256322, 0.70962459, 1.03137446, 0.70370354],
         [0.35185177, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_gen_uhf_response _______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_gen_uhf_response>

    def test_gen_uhf_response(self):
        numpy.random.seed(9)
        nkpts = len(kpts)
        nao = cell_he.nao
        mo = numpy.random.rand(2, nao, 4)
        mo_occ = np.ones((2, 4))
        dm0 = np.einsum('spi,sqi->spq', mo, mo)
    
        dm1 = numpy.random.random(dm0.shape)
        dm1 = dm1 + dm1.transpose(0,2,1)
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.NumInt()
    
        mf = dft.UKS(cell_he)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
    
        mf.xc = 'lda,'
        ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, mf.xc, dm0, dm1, hermi=1)
        vj = mydf.get_jk(dm1, with_k=False)[0]
        ref += vj[0] + vj[1]
>       v = mf.gen_response(mo, mo_occ, hermi=1)(dm1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:440: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/uks.py:112: in gen_response
    rho0, vxc, fxc = ni.cache_xc_kernel(cell, mf.grids, mf.xc,
pyscf/pbc/dft/multigrid/multigrid.py:1927: in cache_xc_kernel
    return cache_xc_kernel(self, xc_code, mo_coeff, mo_occ, spin, kpts)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1420: in cache_xc_kernel
    return cache_xc_kernel1(mydf, xc_code, dm, spin, kpts)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[0.51568723, 0.35185177, 0.37452944, 0.45256322, 0.70962459, 1.03137446, 0.70370354],
         [0.35185177, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_multigrid_krks ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_krks>

    def test_multigrid_krks(self):
        mf = dft.KRKS(cell_he)
        mf.xc = 'lda,'
        ref = mf.get_veff(cell_he, dm_he, kpts=kpts)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, dm_he, kpts=kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:157: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/krks.py:71: in get_veff
    n, exc, vxc = ni.nr_rks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1893: in nr_rks
    return nr_rks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1106: in nr_rks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_multigrid_kroks _______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_kroks>

    def test_multigrid_kroks(self):
        mf = dft.KROKS(cell_he)
        mf.xc = 'lda,'
        nao = cell_he.nao
        mo = dm_he
        mo_occ = numpy.ones((2,nao))
        dm1 = numpy.einsum('kpi,ki,kqi->kpq', mo, mo_occ, mo)
        dm1 = lib.tag_array(numpy.array([dm1,dm1]), mo_coeff=mo,
                            mo_occ=mo_occ*2)
        ref = mf.get_veff(cell_he, dm1, kpts=kpts)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, dm1, kpts=kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:174: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/kroks.py:40: in get_veff
    return kuks.get_veff(ks, cell, dm, dm_last, vhf_last, hermi, kpts, kpts_band)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/kuks.py:57: in get_veff
    n, exc, vxc = ni.nr_uks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1900: in nr_uks
    return nr_uks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1217: in nr_uks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.25839657, 0.60302297, 0.24180657, 0.57807485, 0.53683223, 2.51679314, 1.20604595],
         [0.60302297, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_multigrid_kuks ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_kuks>

    def test_multigrid_kuks(self):
        mf = dft.KUKS(cell_he)
        mf.xc = 'lda,'
        ref = mf.get_veff(cell_he, numpy.array((dm_he,dm_he)), kpts=kpts)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, (dm_he,dm_he), kpts=kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:146: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/kuks.py:57: in get_veff
    n, exc, vxc = ni.nr_uks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1900: in nr_uks
    return nr_uks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1217: in nr_uks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_multigrid_rks ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_rks>

    def test_multigrid_rks(self):
        mf = dft.RKS(cell_he)
        mf.xc = 'lda,'
        ref = mf.get_veff(cell_he, dm_he[0])
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, dm_he[0])
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:196: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/rks.py:76: in get_veff
    n, exc, vxc = ni.nr_rks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1893: in nr_rks
    return nr_rks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1106: in nr_rks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_multigrid_roks ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_roks>

    def test_multigrid_roks(self):
        mf = dft.ROKS(cell_he)
        mf.xc = 'lda,'
        mo = dm_he[0]
        nao = cell_he.nao
        mo_occ = numpy.ones(nao)
        dm1 = numpy.einsum('pi,i,qi->pq', mo, mo_occ, mo)
        dm1 = lib.tag_array(numpy.array([dm1,dm1]), mo_coeff=mo,
                            mo_occ=mo_occ*2)
        ref = mf.get_veff(cell_he, dm1)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, dm1)
              ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:213: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/roks.py:40: in get_veff
    return uks.get_veff(ks, cell, dm, dm_last, vhf_last, hermi, kpt, kpts_band)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/uks.py:65: in get_veff
    n, exc, vxc = ni.nr_uks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1900: in nr_uks
    return nr_uks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1217: in nr_uks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.25839657, 0.60302297, 0.24180657, 0.57807485, 0.53683223, 2.51679314, 1.20604595],
         [0.60302297, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_multigrid_uks ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_multigrid_uks>

    def test_multigrid_uks(self):
        mf = dft.UKS(cell_he)
        mf.xc = 'lda,'
        ref = mf.get_veff(cell_he, numpy.array((dm_he[0],dm_he[0])))
        mf._numint = multigrid.MultiGridNumInt(cell_he)
>       out = mf.get_veff(cell_he, (dm_he[0], dm_he[0]))
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:185: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/uks.py:65: in get_veff
    n, exc, vxc = ni.nr_uks(cell, ks.grids, ks.xc, dm, 0, hermi,
pyscf/pbc/dft/multigrid/multigrid.py:1900: in nr_uks
    return nr_uks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1217: in nr_uks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_nonorth_get_j ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nonorth_get_j>

    def test_nonorth_get_j(self):
        ref = df.FFTDF(cell_nonorth).get_jk(dm, with_k=False)[0]
>       out = multigrid.MultiGridNumInt(cell_nonorth).get_j(dm)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:126: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1870: in get_j
    vj = get_j_kpts(self, dm, hermi, kpts.reshape(-1,3), kpts_band)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:534: in get_j_kpts
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv=0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_nonorth_get_j_kpts ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nonorth_get_j_kpts>

    def test_nonorth_get_j_kpts(self):
        ref = df.FFTDF(cell_nonorth).get_jk(dm, kpts=kpts, with_k=False)[0]
>       out = multigrid.MultiGridNumInt(cell_nonorth).get_j(dm, kpts=kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:120: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1870: in get_j
    vj = get_j_kpts(self, dm, hermi, kpts.reshape(-1,3), kpts_band)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:534: in get_j_kpts
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv=0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_nonorth_get_pp ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nonorth_get_pp>

    def test_nonorth_get_pp(self):
        ref = df.FFTDF(cell_nonorth).get_pp()
>       out = multigrid.MultiGridNumInt(cell_nonorth).get_pp()
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:93: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:415: in get_pp
    vpp = _get_j_pass2(mydf, vpplocG, hermi, kpts)[0]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:925: in _get_j_pass2
    vp = lib.einsum('nkpq,pi,qj->nkij', vp, h_coeff, t_coeff)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkpq,pi,qj->nkij'
tensors = [[array([[[-4.17819942, -0.01026509, -2.71729285, -1.31515049, -0.06450385, -0.06237348, -0.05937251, -0.02117523, -0.... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkpq->knpj', ['pi', 'knpj']), ((1, 0), 'knpj,pi->nkij', ['nkij'])]
contraction = ((2, 0), 'qj,nkpq->knpj', ['pi', 'knpj'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_nr_rks_fxc __________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nr_rks_fxc>

    def test_nr_rks_fxc(self):
        numpy.random.seed(9)
        dm1 = numpy.random.random(dm_he.shape) + numpy.random.random(dm_he.shape)*1j
        dm1 = dm1 + dm1.transpose(0,2,1)
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.NumInt()
        mg_df = multigrid.MultiGridNumInt(cell_he)
    
        xc = 'lda,'
        ref = dft.numint.nr_rks_fxc(ni, cell_he, mydf.grids, xc, dm_he[0], dm1,
                                   hermi=1)
>       v = multigrid.nr_rks_fxc(mg_df, xc, dm_he[0], dm1, hermi=1)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:337: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1290: in nr_rks_fxc
    fxc = cache_xc_kernel1(mydf, xc_code, dm0, spin=0, kpts=kpts)[2]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_nr_rks_fxc_hermi0 ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nr_rks_fxc_hermi0>

    def test_nr_rks_fxc_hermi0(self):
        numpy.random.seed(9)
        dm1 = numpy.random.random(dm_he.shape) + numpy.random.random(dm_he.shape)*1j
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.NumInt()
        mg_df = multigrid.MultiGridNumInt(cell_he)
    
        xc = 'lda,'
        ref = dft.numint.nr_rks_fxc(ni, cell_he, mydf.grids, xc, dm_he[0], dm1, hermi=0)
>       v = multigrid.nr_rks_fxc(mg_df, xc, dm_he[0], dm1, hermi=0)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:359: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1290: in nr_rks_fxc
    fxc = cache_xc_kernel1(mydf, xc_code, dm0, spin=0, kpts=kpts)[2]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_nr_rks_fxc_st ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nr_rks_fxc_st>

    def test_nr_rks_fxc_st(self):
        numpy.random.seed(9)
        nkpts = len(kpts)
        nao = cell_he.nao
        mo = numpy.random.rand(nkpts, nao, 4)
        mo_occ = np.ones((nkpts, 4))
        dm0 = np.einsum('kpi,kqi->kpq', mo, mo)
    
        dm1 = numpy.random.rand(3,nkpts,nao,nao) + numpy.random.rand(3,nkpts,nao,nao)*1j
        dm1 = dm1 + dm1.transpose(0,1,3,2).conj()
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.KNumInt()
        mf = dft.KRKS(cell_he)
        mf._numint = multigrid.MultiGridNumInt(cell_he)
        mf.kpts = kpts
    
        mf.xc = 'lda,'
        ref = dft.numint.nr_rks_fxc_st(ni, cell_he, mydf.grids, mf.xc, dm0, dm1,
                                       singlet=True, kpts=kpts)
>       v = multigrid.nr_rks_fxc_st(mf._numint, mf.xc, dm0, dm1, singlet=True, kpts=kpts)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:390: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1338: in nr_rks_fxc_st
    fxc = cache_xc_kernel1(mydf, xc_code, dm0, spin=1, kpts=kpts)[2]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[0.51568723, 0.35185177, 0.37452944, 0.45256322, 0.70962459, 1.03137446, 0.70370354],
         [0.35185177, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_nr_uks_fxc __________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_nr_uks_fxc>

    def test_nr_uks_fxc(self):
        numpy.random.seed(9)
        nkpts = len(kpts)
        nao = cell_he.nao
        dm1 = numpy.random.rand(3,nkpts,nao,nao) + numpy.random.rand(3,nkpts,nao,nao)*1j
        dm1 = dm1 + dm1.transpose(0,1,3,2).conj()
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.KNumInt()
        mg_df = multigrid.MultiGridNumInt(cell_he)
    
        xc = 'lda,'
        ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, xc,
                                    (dm_he, dm_he), (dm1, dm1), hermi=1, kpts=kpts)
>       v = multigrid.nr_uks_fxc(mg_df, xc, (dm_he, dm_he), (dm1, dm1), hermi=1, kpts=kpts)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:467: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1366: in nr_uks_fxc
    fxc = cache_xc_kernel1(mydf, xc_code, dm0, spin=1, kpts=kpts)[2]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_orth_get_j_kpts _______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_get_j_kpts>

    def test_orth_get_j_kpts(self):
        ref = df.FFTDF(cell_orth).get_jk(dm, kpts=kpts, with_k=False)[0]
>       out = multigrid.MultiGridNumInt(cell_orth).get_j(dm, kpts=kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:111: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1870: in get_j
    vj = get_j_kpts(self, dm, hermi, kpts.reshape(-1,3), kpts_band)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:534: in get_j_kpts
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv=0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_orth_get_nuc_kpts ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_get_nuc_kpts>

    def test_orth_get_nuc_kpts(self):
        ref = df.FFTDF(cell_orth).get_nuc(kpts)
>       out = multigrid.MultiGridNumInt(cell_orth).get_nuc(kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:105: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:386: in get_nuc
    vne = _get_j_pass2(mydf, vneG, hermi, kpts)[0]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:925: in _get_j_pass2
    vp = lib.einsum('nkpq,pi,qj->nkij', vp, h_coeff, t_coeff)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkpq,pi,qj->nkij'
tensors = [[array([[[-1.99814774-0.j        ,  0.00000672+0.00007322j, -0.95055077-0.00001364j,  0.00084115+0.04594705j,  0.0008... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkpq->nkpj', ['pi', 'nkpj']), ((1, 0), 'nkpj,pi->nkij', ['nkij'])]
contraction = ((2, 0), 'qj,nkpq->nkpj', ['pi', 'nkpj'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_orth_get_pp _________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_get_pp>

    def test_orth_get_pp(self):
        ref = df.FFTDF(cell_orth).get_pp()
>       out = multigrid.MultiGridNumInt(cell_orth).get_pp()
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:415: in get_pp
    vpp = _get_j_pass2(mydf, vpplocG, hermi, kpts)[0]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:925: in _get_j_pass2
    vp = lib.einsum('nkpq,pi,qj->nkij', vp, h_coeff, t_coeff)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkpq,pi,qj->nkij'
tensors = [[array([[[-1.64982395,  0.00113339, -0.84773583,  0.00077755,  0.00077755,  0.00077755, -0.13554875, -0.00504269, -0.... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkpq->knpj', ['pi', 'knpj']), ((1, 0), 'knpj,pi->nkij', ['nkij'])]
contraction = ((2, 0), 'qj,nkpq->knpj', ['pi', 'knpj'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_orth_rks_gga_kpts ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_rks_gga_kpts>

    def test_orth_rks_gga_kpts(self):
        xc = 'b88,'
        mydf = df.FFTDF(cell_orth)
        ni = dft.numint.KNumInt()
        n, exc0, ref = ni.nr_rks(cell_orth, mydf.grids, xc, dm, hermi=1, kpts=kpts)
        ref += mydf.get_jk(dm, hermi=1, with_k=False, kpts=kpts)[0]
        mydf = multigrid.MultiGridNumInt(cell_orth)
>       n, exc1, vxc = multigrid.nr_rks(mydf, xc, dm, hermi=1, kpts=kpts, with_j=True)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:226: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1106: in nr_rks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_orth_rks_lda_kpts ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_rks_lda_kpts>

    def test_orth_rks_lda_kpts(self):
        xc = 'lda,'
        mydf = df.FFTDF(cell_orth)
        ni = dft.numint.KNumInt()
        n, exc0, ref = ni.nr_rks(cell_orth, mydf.grids, xc, dm, 1, kpts=kpts)
        mydf = multigrid.MultiGridNumInt(cell_orth)
>       n, exc1, vxc = multigrid.nr_rks(mydf, xc, dm, kpts=kpts)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:136: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1106: in nr_rks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_orth_uks_fxc_hermi0 _____________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_uks_fxc_hermi0>

    def test_orth_uks_fxc_hermi0(self):
        numpy.random.seed(9)
        dm1 = numpy.random.random(dm_he.shape) + numpy.random.random(dm_he.shape)*1j
        mydf = df.FFTDF(cell_he)
        ni = dft.numint.KNumInt()
        mg_df = multigrid.MultiGridNumInt(cell_he)
    
        xc = 'lda,'
        ref = dft.numint.nr_uks_fxc(ni, cell_he, mydf.grids, xc,
                                    (dm_he, dm_he), (dm1, dm1), hermi=0, kpts=kpts)
>       v = multigrid.nr_uks_fxc(mg_df, xc, (dm_he, dm_he), (dm1, dm1), hermi=0, kpts=kpts)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:490: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1366: in nr_uks_fxc
    fxc = cache_xc_kernel1(mydf, xc_code, dm0, spin=1, kpts=kpts)[2]
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:1452: in cache_xc_kernel1
    rhoG = _eval_rhoG(mydf, dm, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.05607367, 0.23406027, 0.06466022, 0.2003034 , 0.20980554, 2.11214735, 0.46812053],
         [0.23406027, ...0.        , 0.        ],
       [0.        , 0.        , 0.        , 0.        , 0.        , 0.09155105, 0.91551048]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_orth_uks_gga_kpts ______________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_orth_uks_gga_kpts>

    def test_orth_uks_gga_kpts(self):
        xc = 'b88,'
        mydf = df.FFTDF(cell_orth)
        ni = dft.numint.KNumInt()
        dms = numpy.array([dm, dm])
        n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dms, hermi=1, kpts=kpts)
        vj = mydf.get_jk(dms, hermi=1, with_k=False, kpts=kpts)[0]
        ref += vj[0] + vj[1]
        ni = multigrid.MultiGridNumInt(cell_orth)
>       n, exc1, vxc = ni.nr_uks(cell_orth, None, xc, dms, hermi=1, kpts=kpts)
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:241: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1900: in nr_uks
    return nr_uks(self, xc_code, dm_kpts, hermi, kpts, kpts_band,
pyscf/pbc/dft/multigrid/multigrid.py:1217: in nr_uks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[2.31413406, 0.2111437 , 0.06278667, 0.06503742, 4.62826812, 0.42228741, 0.50831841, 0.40631477, 0.13961371,... 0.        ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,  0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->kniq', ['pi', 'kniq']), ((1, 0), 'kniq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->kniq', ['pi', 'kniq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_rcut_vs_ke_cut ________________________

self = <pyscf.pbc.dft.test.test_multigrid.KnownValues testMethod=test_rcut_vs_ke_cut>

    def test_rcut_vs_ke_cut(self):
        xc = 'lda,'
        with lib.temporary_env(multigrid, TASKS_TYPE='rcut'):
            mg_df = multigrid.MultiGridNumInt(cell_orth)
>           n1, exc1, v1 = multigrid.nr_rks(mg_df, xc, dm1, kpts=kpts)
                           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/dft/test/test_multigrid.py:507: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/dft/multigrid/multigrid.py:1106: in nr_rks
    rhoG = _eval_rhoG(mydf, dm_kpts, hermi, kpts, deriv)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/dft/multigrid/multigrid.py:632: in _eval_rhoG
    pgto_dms = lib.einsum('nkij,pi,qj->nkpq', dms_ht, h_coeff, t_coeff)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'nkij,pi,qj->nkpq'
tensors = [array([[[[1.15706703, 0.17079506, 0.09884737, 0.1693123 , 0.0159291 , 0.10104922, 0.0130573 , 0.08562447, 0.01930618,...   ,  0.        ,  0.        ,  0.        ,  0.        , -0.40580393,  0.        ,
         0.        ,  1.        ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq']), ((1, 0), 'nkiq,pi->nkpq', ['nkpq'])]
contraction = ((2, 0), 'qj,nkij->nkiq', ['pi', 'nkiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_gw ______________________________

self = <pyscf.pbc.gw.test.test_krgw.KnownValues testMethod=test_gw>

    def test_gw(self):
        cell = gto.Cell()
        cell.build(a = '''
                   0.000000     1.783500     1.783500
                   1.783500     0.000000     1.783500
                   1.783500     1.783500     0.000000
                   ''',
                   atom = 'H 1.337625 1.337625 1.337625; H 2.229375 2.229375 2.229375',
                   verbose = 4,
                   output = '/dev/null',
                   basis=[[0, [2., 1.]], [0, [.5, 1.]]])
    
        kpts = cell.make_kpts([3,1,1],scaled_center=[0,0,0])
        kmf = dft.KRKS(cell, kpts).density_fit().run()
    
        gw = krgw_ac.KRGWAC(kmf)
        gw.linearized = True
        gw.ac = 'pade'
        # without finite size corrections
        gw.fc = False
        nocc = gw.nocc
        gw.kernel(kptlist=[0,1,2],orbs=range(0,nocc+3))
        self.assertAlmostEqual(gw.mo_energy[0][nocc-1], -0.257088388010083, 6)
        self.assertAlmostEqual(gw.mo_energy[0][nocc]  , 0.7377021147675703, 6)
        self.assertAlmostEqual(gw.mo_energy[1][nocc-1], -0.121872186953884, 6)
        self.assertAlmostEqual(gw.mo_energy[1][nocc]  , 0.570710170186033 , 6)
    
        # with finite size corrections
        gw.linearized = False
        gw.fc = True
>       gw.kernel(kptlist=[0,1,2],orbs=range(0,nocc+3))

pyscf/pbc/gw/test/test_krgw.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/gw/krgw_ac.py:638: in kernel
    kernel(self, mo_energy, mo_coeff, orbs=orbs,
pyscf/pbc/gw/krgw_ac.py:100: in kernel
    sigmaI, omega = get_sigma_diag(gw, orbs, kptlist, freqs, wts, iw_cutoff=5.)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/gw/krgw_ac.py:255: in get_sigma_diag
    qij = get_qij(gw, q_abs[0], mo_coeff)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/gw/krgw_ac.py:417: in get_qij
    ao_ao_grad = einsum('g,mg,xgn->xmn',weights,ao.T.conj(),ao_grad)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'g,mg,xgn->xmn'
tensors = [array([0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ..., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.], shape=(42064,)), array([...19701, -0.00003109, -0.01970582],
        [-0.50256118, -0.11635281, -0.00000202, -0.00243253]]], shape=(3, 42064, 4))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mg,g->mg', ['xgn', 'mg']), ((1, 0), 'mg,xgn->xmn', ['xmn'])]
contraction = ((1, 0), 'mg,g->mg', ['xgn', 'mg'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_gwac_pade __________________________

self = <pyscf.pbc.gw.test.test_kugw.KnownValues testMethod=test_gwac_pade>

    def test_gwac_pade(self):
        gw = kugw_ac.KUGWAC(kmf)
        gw.linearized = False
        gw.ac = 'pade'
        gw.fc = False
        nocca, noccb = gw.nocc
        gw.kernel(kptlist=[0,1,2], orbs=range(0, nocca+3))
        self.assertAlmostEqual(gw.mo_energy[0][0][nocca-1], -0.28012813, 5)
        self.assertAlmostEqual(gw.mo_energy[0][0][nocca],    0.13748876, 5)
        self.assertAlmostEqual(gw.mo_energy[0][1][nocca-1], -0.29515851, 5)
        self.assertAlmostEqual(gw.mo_energy[0][1][nocca],    0.14128011, 5)
        self.assertAlmostEqual(gw.mo_energy[1][0][noccb-1], -0.33991721, 5)
        self.assertAlmostEqual(gw.mo_energy[1][0][noccb],    0.10578847, 5)
        self.assertAlmostEqual(gw.mo_energy[1][1][noccb-1], -0.33547973, 5)
        self.assertAlmostEqual(gw.mo_energy[1][1][noccb],    0.08053408, 5)
    
        gw.fc = True
        nocca, noccb = gw.nocc
>       gw.kernel(kptlist=[0,1,2], orbs=range(0,nocca+3))

pyscf/pbc/gw/test/test_kugw.py:55: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/gw/kugw_ac.py:707: in kernel
    kernel(self, mo_energy, mo_coeff, orbs=orbs,
pyscf/pbc/gw/kugw_ac.py:103: in kernel
    sigmaI, omega = get_sigma_diag(gw, orbs, kptlist, freqs, wts, iw_cutoff=5.)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/gw/kugw_ac.py:279: in get_sigma_diag
    qij = get_qij(gw, q_abs[0], mo_coeff)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/gw/kugw_ac.py:478: in get_qij
    ao_ao_grad = einsum('g,mg,xgn->xmn',weights,ao.T.conj(),ao_grad)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'g,mg,xgn->xmn'
tensors = [array([0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ..., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.], shape=(44721,)), array([...03056, -0.00001941,
          0.00243396, -0.00435455, -0.00000553, -0.00000227, -0.00000446]]], shape=(3, 44721, 15))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'mg,g->mg', ['xgn', 'mg']), ((1, 0), 'mg,xgn->xmn', ['xmn'])]
contraction = ((1, 0), 'mg,g->mg', ['xgn', 'mg'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ksymm ____________________________

self = <pyscf.pbc.mp.test.test_scs.KnownValues testMethod=test_ksymm>

    def test_ksymm(self):
        def run_k(cell, kmesh):
            kpts = cell.make_kpts(kmesh, space_group_symmetry=True)
            mf = pbcscf.KRHF(cell, kpts).density_fit(auxbasis=make_auxbasis(cell))
            mf.conv_tol = 1e-10
            mf.kernel()
            pt = pyscf.pbc.mp.kmp2_ksymm.KMP2(mf).run()
            return pt
    
        cell = build_cell(space_group_symmetry=True)
    
>       pt = run_k(cell, (1,1,1))
             ^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/mp/test/test_scs.py:84: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/mp/test/test_scs.py:78: in run_k
    mf.kernel()
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([1.]), NPArrayWithTag([[[ 2.00465184,  0.03432216,  0.02200809,  0.        ,  0.        ,  0.        ,  0.     ... ,  0.        , -0.        , -0.        ,  0.        ,
         -0.        ,  0.        ,  0.        ,  1.00906169]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_krhf_smearing ________________________

self = <pyscf.pbc.scf.test.test_addons.KnownValues testMethod=test_krhf_smearing>

    def test_krhf_smearing(self):
        mf = pscf.KRHF(cell, cell.make_kpts([2,1,1]))
        nkpts = len(mf.kpts)
        pscf.addons.smearing_(mf, 0.1, 'fermi')
        mo_energy_kpts = numpy.array([numpy.arange(nao)*.2+numpy.cos(i+.5)*.1
                                      for i in range(nkpts)])
>       occ = mf.get_occ(mo_energy_kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_addons.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/addons.py:180: in get_occ
    logger.info(self, '    sigma = %g  Optimized mu = %.12g  entropy = %.12g',
pyscf/lib/logger.py:135: in info
    flush(rec, msg, *args)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

rec = <pyscf.pbc.scf.addons.SmearingKRHF object at 0xffff52bc9c50>
msg = '    sigma = %g  Optimized mu = %.12g  entropy = %.12g'
args = (0.1, array([0.34741599]), np.float64(3.0828197480266506))

    def flush(rec, msg, *args):
>       rec.stdout.write(msg%args)
                         ^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/lib/logger.py:114: TypeError
________________________ KnownValues.test_kuhf_smearing ________________________

self = <pyscf.pbc.scf.test.test_addons.KnownValues testMethod=test_kuhf_smearing>

    def test_kuhf_smearing(self):
        mf = pscf.KUHF(cell, cell.make_kpts([2,1,1]))
        nkpts = len(mf.kpts)
        pscf.addons.smearing_(mf, 0.1, 'fermi')
        mo_energy_kpts = numpy.array([numpy.arange(nao)*.2+numpy.cos(i+.5)*.1
                                      for i in range(nkpts)])
        mo_energy_kpts = numpy.array([mo_energy_kpts,
                                      mo_energy_kpts+numpy.cos(mo_energy_kpts)*.02])
>       occ = mf.get_occ(mo_energy_kpts)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_addons.py:77: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/addons.py:180: in get_occ
    logger.info(self, '    sigma = %g  Optimized mu = %.12g  entropy = %.12g',
pyscf/lib/logger.py:135: in info
    flush(rec, msg, *args)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

rec = <pyscf.pbc.scf.addons.SmearingKUHF object at 0xffff697da250>
msg = '    sigma = %g  Optimized mu = %.12g  entropy = %.12g'
args = (0.1, array([0.3567294]), np.float64(3.0901695040750425))

    def flush(rec, msg, *args):
>       rec.stdout.write(msg%args)
                         ^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/lib/logger.py:114: TypeError
________________________ KnownValues.test_rhf_smearing _________________________

self = <pyscf.pbc.scf.test.test_addons.KnownValues testMethod=test_rhf_smearing>

    def test_rhf_smearing(self):
        mf = pscf.RHF(cell)
        pscf.addons.smearing_(mf, 0.1, 'fermi')
        mo_energy = numpy.arange(nao)*.2+numpy.cos(.5)*.1
>       mf.get_occ(mo_energy)

pyscf/pbc/scf/test/test_addons.py:111: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/scf/addons.py:226: in get_occ
    logger.info(self, '    sigma = %g  Optimized mu = %.12g  entropy = %.12g',
pyscf/lib/logger.py:135: in info
    flush(rec, msg, *args)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

rec = <pyscf.scf.addons.SmearingRHF object at 0xffff52bc9e50>
msg = '    sigma = %g  Optimized mu = %.12g  entropy = %.12g'
args = (0.1, array([0.387758]), np.float64(3.0922723199786404))

    def flush(rec, msg, *args):
>       rec.stdout.write(msg%args)
                         ^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/lib/logger.py:114: TypeError
________________________ KnownValues.test_uhf_smearing _________________________

self = <pyscf.pbc.scf.test.test_addons.KnownValues testMethod=test_uhf_smearing>

    def test_uhf_smearing(self):
        mf = pscf.UHF(cell)
        pscf.addons.smearing_(mf, 0.1, 'fermi')
        mo_energy = numpy.arange(nao)*.2+numpy.cos(.5)*.1
        mo_energy = numpy.array([mo_energy, mo_energy+numpy.cos(mo_energy)*.02])
>       mf.get_occ(mo_energy)

pyscf/pbc/scf/test/test_addons.py:126: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/scf/addons.py:226: in get_occ
    logger.info(self, '    sigma = %g  Optimized mu = %.12g  entropy = %.12g',
pyscf/lib/logger.py:135: in info
    flush(rec, msg, *args)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

rec = <pyscf.scf.addons.SmearingUHF object at 0xffff697dbac0>
msg = '    sigma = %g  Optimized mu = %.12g  entropy = %.12g'
args = (0.1, array([0.39693]), np.float64(3.100738790542102))

    def flush(rec, msg, *args):
>       rec.stdout.write(msg%args)
                         ^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/lib/logger.py:114: TypeError
___________________________ KnownValues.test_analyze ___________________________

self = <pyscf.pbc.scf.test.test_khf.KnownValues testMethod=test_analyze>

    def test_analyze(self):
>       rpop, rchg = kmf.analyze()[0]
                     ^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_khf.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:276: in analyze
    pop, chg = mf.mulliken_meta(mf.cell, dm, s=ovlp_ao, verbose=verbose)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:833: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.731998+0.j      ,  0.      -0.j      , -0.      +0.j      ,  0.      +0.j      ,  0.502855+0.j      ,  0....,  0.043604+0.014995j, -0.012256+0.085073j, -0.097176-0.j      ,
          0.097176-0.j      ,  0.511496+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KPTvsSUPCELL_noshift.test_kghf ________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_noshift testMethod=test_kghf>

    def test_kghf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KGHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/kghf.py:271: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kghf.py:169: in mulliken_meta
    dm_aa, dm_bb = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kghf.py:150: in _make_rdm1_meta
    dm_aa = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[:,:nao,:nao], c_inv.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146059-0.j      ,  0.      +0.j      ,  0.      -0.j      , -0.      +0.j      ,  0....,  0.006841-0.000093j, -0.014818+0.000081j, -0.11723 -0.000058j,  0.066307+0.001304j,
          0.544546+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KPTvsSUPCELL_noshift.test_krhf ________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_noshift testMethod=test_krhf>

    def test_krhf(self):
        kmesh = [3,1,1]
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KRHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:48: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:833: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146059-0.j      ,  0.      +0.j      ,  0.      -0.j      , -0.      +0.j      ,  0....,  0.006841-0.000093j, -0.014818+0.000081j, -0.11723 -0.000058j,  0.066307+0.001304j,
          0.544546+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KPTvsSUPCELL_noshift.test_krohf ________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_noshift testMethod=test_krohf>

    def test_krohf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KROHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:99: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/krohf.py:368: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/krohf.py:218: in mulliken_meta
    return khf.mulliken_meta(cell, dm, kpts, verbose, pre_orth_method, s)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146059-0.j      ,  0.      +0.j      ,  0.      -0.j      , -0.      +0.j      ,  0....,  0.006841-0.000093j, -0.014818+0.000081j, -0.11723 -0.000058j,  0.066307+0.001304j,
          0.544546+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KPTvsSUPCELL_noshift.test_kuhf ________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_noshift testMethod=test_kuhf>

    def test_kuhf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KUHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/kuhf.py:555: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kuhf.py:245: in mulliken_meta
    dm_a, dm_b = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf.py:229: in _make_rdm1_meta
    dm_a = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[0], c_inv.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146059-0.j      ,  0.      +0.j      ,  0.      -0.j      , -0.      +0.j      ,  0....,  0.006841-0.000093j, -0.014818+0.000081j, -0.11723 -0.000058j,  0.066307+0.001304j,
          0.544546+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KPTvsSUPCELL_shift.test_kghf _________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_shift testMethod=test_kghf>

    def test_kghf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KGHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:83: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/kghf.py:271: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kghf.py:169: in mulliken_meta
    dm_aa, dm_bb = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kghf.py:150: in _make_rdm1_meta
    dm_aa = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[:,:nao,:nao], c_inv.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146058-0.j      ,  0.      -0.j      ,  0.      +0.j      , -0.      -0.j      ,  0....,  0.00647 +0.00068j , -0.015071+0.000255j, -0.118479+0.002057j,  0.062709+0.00885j ,
          0.544887+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KPTvsSUPCELL_shift.test_krhf _________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_shift testMethod=test_krhf>

    def test_krhf(self):
        kmesh = [3,1,1]
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KRHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:48: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:833: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146058-0.j      ,  0.      -0.j      ,  0.      +0.j      , -0.      -0.j      ,  0....,  0.00647 +0.00068j , -0.015071+0.000255j, -0.118479+0.002057j,  0.062709+0.00885j ,
          0.544887+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KPTvsSUPCELL_shift.test_krohf _________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_shift testMethod=test_krohf>

    def test_krohf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KROHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:99: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/krohf.py:368: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/krohf.py:218: in mulliken_meta
    return khf.mulliken_meta(cell, dm, kpts, verbose, pre_orth_method, s)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146058-0.j      ,  0.      -0.j      ,  0.      +0.j      , -0.      -0.j      ,  0....,  0.00647 +0.00068j , -0.015071+0.000255j, -0.118479+0.002057j,  0.062709+0.00885j ,
          0.544887+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KPTvsSUPCELL_shift.test_kuhf _________________________

self = <pyscf.pbc.scf.test.test_mulliken_meta.KPTvsSUPCELL_shift testMethod=test_kuhf>

    def test_kuhf(self):
        spin0 = 2
        kmesh = [3,1,1]
        spin = int(np.prod(kmesh)) * spin0
        cell, scell, kpts = self.make_cell_supcell_kpts(kmesh)
    
        kmf = scf.KUHF(cell, kpts=kpts).density_fit()
        kdm = kmf.init_guess_by_1e()
>       kchg = kmf.mulliken_meta(cell, kdm, kpts, verbose=0)[1]
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_mulliken_meta.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/kuhf.py:555: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kuhf.py:245: in mulliken_meta
    dm_a, dm_b = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf.py:229: in _make_rdm1_meta
    dm_a = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[0], c_inv.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.577269-0.j      ,  0.146058-0.j      ,  0.      -0.j      ,  0.      +0.j      , -0.      -0.j      ,  0....,  0.00647 +0.00068j , -0.015071+0.000255j, -0.118479+0.002057j,  0.062709+0.00885j ,
          0.544887+0.j      ]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq']), ((1, 0), 'kaq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->kaq', ['kbq', 'kaq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_analyze ___________________________

self = <pyscf.pbc.scf.test.test_rohf.KnownValues testMethod=test_analyze>

    def test_analyze(self):
>       pop, chg = kmf.analyze()[0]
                   ^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_rohf.py:122: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:276: in analyze
    pop, chg = mf.mulliken_meta(mf.cell, dm, s=ovlp_ao, verbose=verbose)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/krohf.py:368: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/krohf.py:218: in mulliken_meta
    return khf.mulliken_meta(cell, dm, kpts, verbose, pre_orth_method, s)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.433569+0.j,  0.447343+0.j, -0.012719+0.j,  0.151384+0.j],
        [-0.246379-0.j,  0.172058+0.j, -0.03395...  0.118117+0.j,  0.430461+0.j,  0.45103 +0.j],
        [-0.013708-0.j,  0.009573+0.j, -0.253994-0.j,  0.177376+0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->akq', ['kbq', 'akq']), ((1, 0), 'akq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->akq', ['kbq', 'akq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_krohf_kernel _________________________

self = <pyscf.pbc.scf.test.test_rohf.KnownValues testMethod=test_krohf_kernel>

    def test_krohf_kernel(self):
        self.assertAlmostEqual(kmf.e_tot, -4.57655196508766, 8)
>       kmf.analyze()

pyscf/pbc/scf/test/test_rohf.py:53: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:276: in analyze
    pop, chg = mf.mulliken_meta(mf.cell, dm, s=ovlp_ao, verbose=verbose)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/krohf.py:368: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/krohf.py:218: in mulliken_meta
    return khf.mulliken_meta(cell, dm, kpts, verbose, pre_orth_method, s)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:311: in mulliken_meta
    dm = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf.py:296: in _make_rdm1_meta
    dm = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts, c_inv.conj())
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.433569+0.j,  0.447343+0.j, -0.012719+0.j,  0.151384+0.j],
        [-0.246379-0.j,  0.172058+0.j, -0.03395...  0.118117+0.j,  0.430461+0.j,  0.45103 +0.j],
        [-0.013708-0.j,  0.009573+0.j, -0.253994-0.j,  0.177376+0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->akq', ['kbq', 'akq']), ((1, 0), 'akq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->akq', ['kbq', 'akq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_2d ______________________________

self = <pyscf.pbc.scf.test.test_rsjk.KnownValues testMethod=test_2d>

    def test_2d(self):
        a = np.eye(3) * 2.5
        a[2,2] = 7.
        cell1 = Cell().build(
            dimension = 2,
            a = a,
            atom = '''He 0.5 0.5 0.2''',
            basis = {'He': [[0, [4.0, 1, -.1],
                             [1.1, .3, .5]],]})
        kpts = cell1.make_kpts([3,1,1])
        np.random.seed(1)
        dm = (np.random.rand(len(kpts), cell1.nao, cell1.nao) +
              np.random.rand(len(kpts), cell1.nao, cell1.nao) * 1j)
        dm = dm + dm.transpose(0,2,1).conj()
        kmesh = k2gamma.kpts_to_kmesh(cell1, kpts)
        phase = k2gamma.get_phase(cell1, kpts, kmesh)[1]
        dm = np.einsum('Rk,kuv,Sk->RSuv', phase.conj().T, dm, phase.T)
        dm = np.einsum('Rk,RSuv,Sk->kuv', phase, dm.real, phase.conj())
    
        mf = cell1.KRHF(kpts=kpts)
        jref, kref = mf.get_jk(cell1, dm, kpts=kpts)
        ej = np.einsum('kij,kji->', jref, dm)
        ek = np.einsum('kij,kji->', kref, dm) * .5
    
        jk_builder = rsjk.RangeSeparatedJKBuilder(cell1, kpts)
>       vj, vk = jk_builder.get_jk(dm, kpts=kpts, exxdiv=mf.exxdiv)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_rsjk.py:216: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/rsjk.py:486: in get_jk
    vs = self._get_jk_sr(dms, hermi, kpts, kpts_band,
pyscf/pbc/scf/rsjk.py:331: in _get_jk_sr
    sc_dm = lib.einsum('k,Sk,nkuv->nSuv', expLk[0]*weight, expLk.conj(), dm)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,Sk,nkuv->nSuv'
tensors = [array([0.333333+0.j, 0.333333+0.j, 0.333333+0.j]), array([[ 1. -0.j      ,  1. -0.j      ,  1. -0.j      ],
       [ ...0.j      ]],

        [[0.543523-0.j      , 0.618305+0.118267j],
         [0.618305-0.118267j, 1.03078 +0.j      ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk']), ((1, 0), 'Sk,nkuv->nSuv', ['nSuv'])]
contraction = ((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_get_jk ____________________________

self = <pyscf.pbc.scf.test.test_rsjk.KnownValues testMethod=test_get_jk>

    def test_get_jk(self):
        cell = Cell().build(
             a = np.eye(3)*1.8,
             atom = '''He     0.      0.      0.
                       He     0.4917  0.4917  0.4917''',
             basis = {'He': [[0, [2.5, 1]]]},
             precision = 1e-9,
        )
    
        kpts = cell.make_kpts([3,1,1])
        np.random.seed(1)
        dm = (np.random.rand(len(kpts), cell.nao, cell.nao) +
              np.random.rand(len(kpts), cell.nao, cell.nao) * 1j)
        dm = dm + dm.transpose(0,2,1).conj()
        kmesh = k2gamma.kpts_to_kmesh(cell, kpts)
        phase = k2gamma.get_phase(cell, kpts, kmesh)[1]
        dm = np.einsum('Rk,kuv,Sk->RSuv', phase.conj().T, dm, phase.T)
        dm = np.einsum('Rk,RSuv,Sk->kuv', phase, dm.real, phase.conj())
    
        mf = cell.KRHF(kpts=kpts)
        jref, kref = mf.get_jk(cell, dm, kpts=kpts)
        ej = np.einsum('kij,kji->', jref, dm)
        ek = np.einsum('kij,kji->', kref, dm) * .5
    
        jk_builder = rsjk.RangeSeparatedJKBuilder(cell, kpts)
        jk_builder.allow_drv_nodddd = False
>       vj, vk = jk_builder.get_jk(dm, kpts=kpts, exxdiv=mf.exxdiv)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_rsjk.py:51: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/rsjk.py:486: in get_jk
    vs = self._get_jk_sr(dms, hermi, kpts, kpts_band,
pyscf/pbc/scf/rsjk.py:331: in _get_jk_sr
    sc_dm = lib.einsum('k,Sk,nkuv->nSuv', expLk[0]*weight, expLk.conj(), dm)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,Sk,nkuv->nSuv'
tensors = [array([0.333333+0.j, 0.333333+0.j, 0.333333+0.j]), array([[ 1. -0.j      ,  1. -0.j      ,  1. -0.j      ],
       [ ...0.j      ]],

        [[0.543523-0.j      , 0.618305+0.118267j],
         [0.618305-0.118267j, 1.03078 +0.j      ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk']), ((1, 0), 'Sk,nkuv->nSuv', ['nSuv'])]
contraction = ((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_get_jk_fft_dd_block _____________________

self = <pyscf.pbc.scf.test.test_rsjk.KnownValues testMethod=test_get_jk_fft_dd_block>

    def test_get_jk_fft_dd_block(self):
        cell1 = Cell().build(
            a = np.eye(3)*2.6,
            atom = '''He     0.4917  0.4917  0.4917''',
            basis = {'He': [[0, [4.8, 1, -.1],
                             [1.1, .3, .5],
                             [0.1, .2, .8]],
                            [1, [0.8, 1]],]})
        kpts = cell1.make_kpts([3,1,1])
        np.random.seed(1)
        dm = (np.random.rand(len(kpts), cell1.nao, cell1.nao) +
              np.random.rand(len(kpts), cell1.nao, cell1.nao) * 1j)
        dm = dm + dm.transpose(0,2,1).conj()
        kmesh = k2gamma.kpts_to_kmesh(cell1, kpts)
        phase = k2gamma.get_phase(cell1, kpts, kmesh)[1]
        dm = np.einsum('Rk,kuv,Sk->RSuv', phase.conj().T, dm, phase.T)
        dm = np.einsum('Rk,RSuv,Sk->kuv', phase, dm.real, phase.conj())
    
        mf = cell1.KRHF(kpts=kpts)
        jref, kref = mf.get_jk(cell1, dm, kpts=kpts)
        ej = np.einsum('kij,kji->', jref, dm)
        ek = np.einsum('kij,kji->', kref, dm) * .5
    
        jk_builder = rsjk.RangeSeparatedJKBuilder(cell1, kpts)
>       vj, vk = jk_builder.get_jk(dm, kpts=kpts, exxdiv=mf.exxdiv)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_rsjk.py:129: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/rsjk.py:486: in get_jk
    vs = self._get_jk_sr(dms, hermi, kpts, kpts_band,
pyscf/pbc/scf/rsjk.py:331: in _get_jk_sr
    sc_dm = lib.einsum('k,Sk,nkuv->nSuv', expLk[0]*weight, expLk.conj(), dm)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,Sk,nkuv->nSuv'
tensors = [array([0.333333+0.j, 0.333333+0.j, 0.333333+0.j]), array([[ 1. -0.j      ,  1. -0.j      ,  1. -0.j      ],
       [ ...2j],
         [1.360506+0.358483j, 1.218853+0.198094j, 0.616494+0.001781j, 0.892474+0.196612j, 0.527705+0.j      ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk']), ((1, 0), 'Sk,nkuv->nSuv', ['nSuv'])]
contraction = ((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_get_jk_sr_without_dddd ____________________

self = <pyscf.pbc.scf.test.test_rsjk.KnownValues testMethod=test_get_jk_sr_without_dddd>

    def test_get_jk_sr_without_dddd(self):
        cell1 = Cell().build(
            a = np.eye(3)*2.6,
            atom = '''He     0.4917  0.4917  0.4917''',
            basis = {'He': [[0, [4.8, 1, -.1],
                             [1.1, .3, .5],
                             [0.1, .2, .8]],]})
        kpts = cell1.make_kpts([3,1,1])
        np.random.seed(1)
        dm = (np.random.rand(len(kpts), cell1.nao, cell1.nao) +
              np.random.rand(len(kpts), cell1.nao, cell1.nao) * 1j)
        dm = dm + dm.transpose(0,2,1).conj()
        kmesh = k2gamma.kpts_to_kmesh(cell1, kpts)
        phase = k2gamma.get_phase(cell1, kpts, kmesh)[1]
        dm = np.einsum('Rk,kuv,Sk->RSuv', phase.conj().T, dm, phase.T)
        dm = np.einsum('Rk,RSuv,Sk->kuv', phase, dm.real, phase.conj())
    
        mf = cell1.KRHF(kpts=kpts)
        jref, kref = mf.get_jk(cell1, dm, kpts=kpts)
        ej = np.einsum('kij,kji->', jref, dm)
        ek = np.einsum('kij,kji->', kref, dm) * .5
    
        jk_builder = rsjk.RangeSeparatedJKBuilder(cell1, kpts)
        jk_builder.exclude_dd_block = True
>       vj, vk = jk_builder.get_jk(dm, kpts=kpts, exxdiv=mf.exxdiv)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/scf/test/test_rsjk.py:174: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/rsjk.py:486: in get_jk
    vs = self._get_jk_sr(dms, hermi, kpts, kpts_band,
pyscf/pbc/scf/rsjk.py:331: in _get_jk_sr
    sc_dm = lib.einsum('k,Sk,nkuv->nSuv', expLk[0]*weight, expLk.conj(), dm)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,Sk,nkuv->nSuv'
tensors = [array([0.333333+0.j, 0.333333+0.j, 0.333333+0.j]), array([[ 1. -0.j      ,  1. -0.j      ,  1. -0.j      ],
       [ ...0.j      ]],

        [[0.543523-0.j      , 0.618305+0.118267j],
         [0.618305-0.118267j, 1.03078 +0.j      ]]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk']), ((1, 0), 'Sk,nkuv->nSuv', ['nSuv'])]
contraction = ((1, 0), 'Sk,k->Sk', ['nkuv', 'Sk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_kuhf_kernel _________________________

self = <pyscf.pbc.scf.test.test_uhf.KnownValues testMethod=test_kuhf_kernel>

    def test_kuhf_kernel(self):
        self.assertAlmostEqual(kmf.e_tot, -4.594854184081046, 8)
        e4 = super_cell(cell, [2,2,1]).KUHF().run().e_tot
        self.assertAlmostEqual(kmf.e_tot - e4/4, 0, 8)
>       kmf.analyze()

pyscf/pbc/scf/test/test_uhf.py:54: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/khf.py:276: in analyze
    pop, chg = mf.mulliken_meta(mf.cell, dm, s=ovlp_ao, verbose=verbose)
               ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf.py:555: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kuhf.py:245: in mulliken_meta
    dm_a, dm_b = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf.py:229: in _make_rdm1_meta
    dm_a = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[0], c_inv.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.433569+0.j,  0.447343+0.j, -0.012719+0.j,  0.151384+0.j],
        [-0.246379-0.j,  0.172058+0.j, -0.03395...  0.118117+0.j,  0.430461+0.j,  0.45103 +0.j],
        [-0.013708-0.j,  0.009573+0.j, -0.253994-0.j,  0.177376+0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->akq', ['kbq', 'akq']), ((1, 0), 'akq,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->akq', ['kbq', 'akq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_singlet ___________________________

self = <pyscf.pbc.tdscf.test.test_krhf.Diamond testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [[10.9573977036],
               [11.0418311085]]
>       td = self.kernel(tdscf.KTDA, ref, np.arange(2))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krhf.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:66: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      -0.j      , -0.      -0.j      , -0.328927-0.j      ,  0.57713 -0.j      ,  0.020616+0.j      ,  0. ...  , -0.192514+0.j      ,  0.43123 -0.j      ,  0.046185-0.000017j,
         0.608314+0.003976j, -0.011729-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ Diamond.test_tda_singlet_eomccs ________________________

self = <pyscf.pbc.tdscf.test.test_krhf.Diamond testMethod=test_tda_singlet_eomccs>

    def test_tda_singlet_eomccs(self):
        ''' Brute-force solution to the KTDA equation. Compared to the brute-force
            implementation of KTDA from EOM-EE-CCSD.
        '''
        td = tdscf.KTDA(self.mf).set(kshift_lst=np.arange(len(self.mf.kpts)))
        ecis_k = []
        for kshift in td.kshift_lst:
>           vind, hdiag = td.gen_vind(td._scf, kshift)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krhf.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      -0.j      , -0.      -0.j      , -0.328927-0.j      ,  0.57713 -0.j      ,  0.020616+0.j      ,  0. ...  , -0.192514+0.j      ,  0.43123 -0.j      ,  0.046185-0.000017j,
         0.608314+0.003976j, -0.011729-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_triplet ___________________________

self = <pyscf.pbc.tdscf.test.test_krhf.Diamond testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [[6.4440137833],
               [7.4264899075]]
>       self.kernel(tdscf.KTDA, ref, np.arange(2), singlet=False)

pyscf/pbc/tdscf/test/test_krhf.py:115: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:66: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      -0.j      , -0.      -0.j      , -0.328927-0.j      ,  0.57713 -0.j      ,  0.020616+0.j      ,  0. ...  , -0.192514+0.j      ,  0.43123 -0.j      ,  0.046185-0.000017j,
         0.608314+0.003976j, -0.011729-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tdhf_singlet ___________________________

self = <pyscf.pbc.tdscf.test.test_krhf.Diamond testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        # The first state can be obtained by solving nstates=9
        #ref = [[10.60761946, 10.76654619, 10.76654619]]
        ref = [[10.76654619, 10.76654619]]
>       td = self.kernel(tdscf.KTDHF, ref, [0])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krhf.py:121: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:66: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      -0.j      , -0.      -0.j      , -0.328927-0.j      ,  0.57713 -0.j      ,  0.020616+0.j      ,  0. ...  , -0.192514+0.j      ,  0.43123 -0.j      ,  0.046185-0.000017j,
         0.608314+0.003976j, -0.011729-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tdhf_triplet ___________________________

self = <pyscf.pbc.tdscf.test.test_krhf.Diamond testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        ref = [[5.9794378466]]
>       self.kernel(tdscf.KTDHF, ref, [0], singlet=False)

pyscf/pbc/tdscf/test/test_krhf.py:139: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:66: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      -0.j      , -0.      -0.j      , -0.328927-0.j      ,  0.57713 -0.j      ,  0.020616+0.j      ,  0. ...  , -0.192514+0.j      ,  0.43123 -0.j      ,  0.046185-0.000017j,
         0.608314+0.003976j, -0.011729-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ WaterBigBox.test_tda_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_krhf.WaterBigBox testMethod=test_tda_singlet>

    def test_tda_singlet(self):
>       self.kernel(tdscf.KTDA, moltdscf.TDA)

pyscf/pbc/tdscf/test/test_krhf.py:188: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:181: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994131-0.j      , -0.232768-0.j      , -0.      -0.j      , -0.103394-0.j      , -0.      -0.j      , -0.1...  , -0.445521+0.00155j , -0.278684+0.j      , -0.      +0.j      , -0.796143+0.j      ,
         0.838219-0.004398j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ WaterBigBox.test_tda_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_krhf.WaterBigBox testMethod=test_tda_triplet>

    def test_tda_triplet(self):
>       self.kernel(tdscf.KTDA, moltdscf.TDA, singlet=False)

pyscf/pbc/tdscf/test/test_krhf.py:191: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:181: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994131-0.j      , -0.232768-0.j      , -0.      -0.j      , -0.103394-0.j      , -0.      -0.j      , -0.1...  , -0.445521+0.00155j , -0.278684+0.j      , -0.      +0.j      , -0.796143+0.j      ,
         0.838219-0.004398j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ WaterBigBox.test_tdhf_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_krhf.WaterBigBox testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
>       self.kernel(tdscf.KTDHF, moltdscf.TDHF)

pyscf/pbc/tdscf/test/test_krhf.py:194: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:181: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994131-0.j      , -0.232768-0.j      , -0.      -0.j      , -0.103394-0.j      , -0.      -0.j      , -0.1...  , -0.445521+0.00155j , -0.278684+0.j      , -0.      +0.j      , -0.796143+0.j      ,
         0.838219-0.004398j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ WaterBigBox.test_tdhf_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_krhf.WaterBigBox testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
>       self.kernel(tdscf.KTDHF, moltdscf.TDHF, singlet=False)

pyscf/pbc/tdscf/test/test_krhf.py:197: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krhf.py:181: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994131-0.j      , -0.232768-0.j      , -0.      -0.j      , -0.103394-0.j      , -0.      -0.j      , -0.1...  , -0.445521+0.00155j , -0.278684+0.j      , -0.      +0.j      , -0.796143+0.j      ,
         0.838219-0.004398j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE.test_tda_singlet __________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [[7.7172857896, 7.7173222336]]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krks.py:86: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:79: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:33: in kernel
    return krhf.TDA.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080548+0.j, -0.      -0.j, -0.000013-0.j,  0.659381+0.j, -0.      +0.j,  0.      +0.j, -0.025677+0.j, -0.7...385988-0.j,  0.      +0.j, -0.549786-0.j,  0.047141-0.j,  0.      -0.j,  0.610112-0.j, -0.431092+0.j,  0.014607+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE.test_tda_triplet __________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [[5.7465112548, 5.7465526327]]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_krks.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:79: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:33: in kernel
    return krhf.TDA.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080548+0.j, -0.      -0.j, -0.000013-0.j,  0.659381+0.j, -0.      +0.j,  0.      +0.j, -0.025677+0.j, -0.7...385988-0.j,  0.      +0.j, -0.549786-0.j,  0.047141-0.j,  0.      -0.j,  0.610112-0.j, -0.431092+0.j,  0.014607+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE.test_tdhf_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        ref = [[7.58243026, 7.58246786]]
>       td = self.kernel('TDDFT', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krks.py:98: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:79: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:42: in kernel
    return krhf.TDHF.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080548+0.j, -0.      -0.j, -0.000013-0.j,  0.659381+0.j, -0.      +0.j,  0.      +0.j, -0.025677+0.j, -0.7...385988-0.j,  0.      +0.j, -0.549786-0.j,  0.047141-0.j,  0.      -0.j,  0.610112-0.j, -0.431092+0.j,  0.014607+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE.test_tdhf_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        ref = [[5.56599665, 5.56603980]]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_krks.py:105: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:79: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:42: in kernel
    return krhf.TDHF.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080548+0.j, -0.      -0.j, -0.000013-0.j,  0.659381+0.j, -0.      +0.j,  0.      +0.j, -0.025677+0.j, -0.7...385988-0.j,  0.      +0.j, -0.549786-0.j,  0.047141-0.j,  0.      -0.j,  0.610112-0.j, -0.431092+0.j,  0.014607+0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE0.test_tda_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE0 testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [[9.3936718451, 9.4874866060]]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krks.py:154: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:147: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:33: in kernel
    return krhf.TDA.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      +0.j      ,  0.000006-0.j      ,  0.044998-0.j      ,  0.662757-0.j      ,  0.022666+0.j      ,  0. ...  ,  0.026334+0.j      ,  0.431226-0.j      ,  0.      -0.j      ,
         0.610056+0.j      ,  0.012894+0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE0.test_tda_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE0 testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [[6.6703797643, 6.6704110631]]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_krks.py:162: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:147: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:33: in kernel
    return krhf.TDA.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:337: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:257: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      +0.j      ,  0.000006-0.j      ,  0.044998-0.j      ,  0.662757-0.j      ,  0.022666+0.j      ,  0. ...  ,  0.026334+0.j      ,  0.431226-0.j      ,  0.      -0.j      ,
         0.610056+0.j      ,  0.012894+0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ DiamondPBE0.test_tdhf_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE0 testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        ref = [[9.25192096, 9.32080304]]
>       td = self.kernel('TDDFT', ref, conv_tol=1e-6)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_krks.py:166: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:147: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:42: in kernel
    return krhf.TDHF.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      +0.j      ,  0.000006-0.j      ,  0.044998-0.j      ,  0.662757-0.j      ,  0.022666+0.j      ,  0. ...  ,  0.026334+0.j      ,  0.431226-0.j      ,  0.      -0.j      ,
         0.610056+0.j      ,  0.012894+0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ DiamondPBE0.test_tdhf_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_krks.DiamondPBE0 testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        ref = [[6.3282716764, 6.3283051217]]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_krks.py:173: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_krks.py:147: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/krks.py:42: in kernel
    return krhf.TDHF.kernel(self, x0=x0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:490: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/krhf.py:385: in gen_vind
    e_ia = _get_e_ia(scf.addons.mo_energy_with_exxdiv_none(mf), mo_occ, kconserv)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:538: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      +0.j      ,  0.000006-0.j      ,  0.044998-0.j      ,  0.662757-0.j      ,  0.022666+0.j      ,  0. ...  ,  0.026334+0.j      ,  0.431226-0.j      ,  0.      -0.j      ,
         0.610056+0.j      ,  0.012894+0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ WaterBigBox.test_tda _____________________________

self = <pyscf.pbc.tdscf.test.test_kuhf.WaterBigBox testMethod=test_tda>

    def test_tda(self):
>       self.kernel(tdscf.KTDA, moltdscf.TDA)

pyscf/pbc/tdscf/test/test_kuhf.py:176: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuhf.py:168: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuhf.py:345: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:260: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993976-0.j      , -0.247548-0.j      ,  0.      -0.j      , -0.      -0.j      , -0.079161-0.j      , -0.1...  , -0.406008-0.008404j, -0.      -0.j      , -0.17891 -0.j      , -0.835677+0.j      ,
         0.857958+0.010791j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ WaterBigBox.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_kuhf.WaterBigBox testMethod=test_tdhf>

    def test_tdhf(self):
>       self.kernel(tdscf.KTDHF, moltdscf.TDHF)

pyscf/pbc/tdscf/test/test_kuhf.py:179: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuhf.py:168: in kernel
    td = TD(self.mf).set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuhf.py:484: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:392: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993976-0.j      , -0.247548-0.j      ,  0.      -0.j      , -0.      -0.j      , -0.079161-0.j      , -0.1...  , -0.406008-0.008404j, -0.      -0.j      , -0.17891 -0.j      , -0.835677+0.j      ,
         0.857958+0.010791j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondPBE.test_tda ______________________________

self = <pyscf.pbc.tdscf.test.test_kuks.DiamondPBE testMethod=test_tda>

    def test_tda(self):
        # same as lowest roots in DiamondPBE->test_tda_singlet/triplet in test_krks.py
        ref = [[5.7465112548, 5.7465526327]]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_kuks.py:68: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuks.py:61: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuks.py:27: in kernel
    kuhf.TDA.kernel(self, x0=x0)
pyscf/pbc/tdscf/kuhf.py:345: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:260: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080547+0.j,  0.00001 -0.j, -0.      -0.j,  0.659381+0.j,  0.000001+0.j,  0.      -0.j,  0.025676-0.j,  0.7...38587 -0.j, -0.549866+0.j, -0.      -0.j,  0.047144-0.j,  0.610047+0.j,  0.      -0.j,  0.431187-0.j, -0.014608-0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondPBE.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_kuks.DiamondPBE testMethod=test_tdhf>

    def test_tdhf(self):
        # same as lowest roots in DiamondPBE->test_tdhf_singlet/triplet in test_krks.py
        ref = [[5.56602, 5.56602]]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_kuks.py:73: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuks.py:61: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuks.py:34: in kernel
    kuhf.TDHF.kernel(self, x0=x0)
pyscf/pbc/tdscf/kuhf.py:484: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:392: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.080547+0.j,  0.00001 -0.j, -0.      -0.j,  0.659381+0.j,  0.000001+0.j,  0.      -0.j,  0.025676-0.j,  0.7...38587 -0.j, -0.549866+0.j, -0.      -0.j,  0.047144-0.j,  0.610047+0.j,  0.      -0.j,  0.431187-0.j, -0.014608-0.j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondPBE0.test_tda _____________________________

self = <pyscf.pbc.tdscf.test.test_kuks.DiamondPBE0 testMethod=test_tda>

    def test_tda(self):
        # same as lowest roots in DiamondPBE0->test_tda_singlet/triplet in test_krks.py
        ref = [[6.6703797643, 6.6704110631]]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_kuks.py:119: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuks.py:112: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuks.py:27: in kernel
    kuhf.TDA.kernel(self, x0=x0)
pyscf/pbc/tdscf/kuhf.py:345: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:260: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.000003+0.j      ,  0.      -0.j      ,  0.044996-0.j      ,  0.662757-0.j      , -0.022665-0.j      ,  0.0...  ,  0.026337+0.j      , -0.431172+0.j      ,  0.610096-0.j      ,
         0.      -0.j      , -0.012895-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ DiamondPBE0.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_kuks.DiamondPBE0 testMethod=test_tdhf>

    def test_tdhf(self):
        # same as lowest roots in DiamondPBE0->test_tdhf_singlet/triplet in test_krks.py
        ref = [[6.3282716764, 6.3283051217]]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_kuks.py:124: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_kuks.py:112: in kernel
    nstates=self.nstates, **kwargs).run()
                                    ^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/pbc/tdscf/kuks.py:34: in kernel
    kuhf.TDHF.kernel(self, x0=x0)
pyscf/pbc/tdscf/kuhf.py:484: in kernel
    vind, hdiag = self.gen_vind(self._scf, kshift)
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/kuhf.py:392: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:540: in mo_energy_with_exxdiv_none
    return [_get_moek(kC, kfao) for kC,kfao in zip(mo_coeff,fockao)]
            ^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.000003+0.j      ,  0.      -0.j      ,  0.044996-0.j      ,  0.662757-0.j      , -0.022665-0.j      ,  0.0...  ,  0.026337+0.j      , -0.431172+0.j      ,  0.610096-0.j      ,
         0.      -0.j      , -0.012895-0.j      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_singlet ___________________________

self = <pyscf.pbc.tdscf.test.test_rhf.Diamond testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [9.6425852906, 9.6425852906]
>       self.kernel('TDA', ref)

pyscf/pbc/tdscf/test/test_rhf.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      , -0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.365094, -....509789, -0.      ],
       [-0.441257, -0.507806,  0.029981, -0.      ,  0.682563,  0.051008,  0.299663, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_triplet ___________________________

self = <pyscf.pbc.tdscf.test.test_rhf.Diamond testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [4.7209460258, 5.6500725912]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:65: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      , -0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.365094, -....509789, -0.      ],
       [-0.441257, -0.507806,  0.029981, -0.      ,  0.682563,  0.051008,  0.299663, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tdhf_singlet ___________________________

self = <pyscf.pbc.tdscf.test.test_rhf.Diamond testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        ref = [9.2573219105, 9.2573219106]
>       td = self.kernel('TDHF', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rhf.py:69: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      , -0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.365094, -....509789, -0.      ],
       [-0.441257, -0.507806,  0.029981, -0.      ,  0.682563,  0.051008,  0.299663, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tdhf_triplet ___________________________

self = <pyscf.pbc.tdscf.test.test_rhf.Diamond testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        ref = [3.0396052214, 3.0396052214]
>       self.kernel('TDHF', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      , -0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.365094, -....509789, -0.      ],
       [-0.441257, -0.507806,  0.029981, -0.      ,  0.682563,  0.051008,  0.299663, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ DiamondShifted.test_tda_singlet ________________________

self = <pyscf.pbc.tdscf.test.test_rhf.DiamondShifted testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [12.7166510188, 13.5460934688]
>       self.kernel('TDA', ref)

pyscf/pbc/tdscf/test/test_rhf.py:123: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:117: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.220163-0.002964j,  0.054296-0.000911j, -0.09164 +0.000531j,  0.51572 -0.001694j, -0.121136+0.000804j, -0.0...1j,  0.06551 +0.281775j,  0.091815-0.132469j,  0.578177+0.206705j,
         0.120365-0.349436j,  0.057279-0.051775j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ DiamondShifted.test_tda_triplet ________________________

self = <pyscf.pbc.tdscf.test.test_rhf.DiamondShifted testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [8.7359078688, 9.2565904604]
>       self.kernel('TDA' , ref, singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:127: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:117: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.220163-0.002964j,  0.054296-0.000911j, -0.09164 +0.000531j,  0.51572 -0.001694j, -0.121136+0.000804j, -0.0...1j,  0.06551 +0.281775j,  0.091815-0.132469j,  0.578177+0.206705j,
         0.120365-0.349436j,  0.057279-0.051775j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ DiamondShifted.test_tdhf_singlet _______________________

self = <pyscf.pbc.tdscf.test.test_rhf.DiamondShifted testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        ref = [12.6104811733, 13.4160717812]
>       td = self.kernel('TDHF', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rhf.py:131: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:117: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.220163-0.002964j,  0.054296-0.000911j, -0.09164 +0.000531j,  0.51572 -0.001694j, -0.121136+0.000804j, -0.0...1j,  0.06551 +0.281775j,  0.091815-0.132469j,  0.578177+0.206705j,
         0.120365-0.349436j,  0.057279-0.051775j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ DiamondShifted.test_tdhf_triplet _______________________

self = <pyscf.pbc.tdscf.test.test_rhf.DiamondShifted testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        ref = [3.8940277713, 7.9448161493]
>       self.kernel('TDHF', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:143: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:117: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.220163-0.002964j,  0.054296-0.000911j, -0.09164 +0.000531j,  0.51572 -0.001694j, -0.121136+0.000804j, -0.0...1j,  0.06551 +0.281775j,  0.091815-0.132469j,  0.578177+0.206705j,
         0.120365-0.349436j,  0.057279-0.051775j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ WaterBigBox.test_tda_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_rhf.WaterBigBox testMethod=test_tda_singlet>

    def test_tda_singlet(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_rhf.py:193: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:187: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994132, -0.232761, -0.      , -0.103403,  0.      , -0.132148,  0.      ],
       [ 0.026546,  0.833517,  ....      , -0.796136, -0.838227],
       [-0.005965,  0.158745, -0.445531, -0.278687,  0.      , -0.796136,  0.838227]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ WaterBigBox.test_tda_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_rhf.WaterBigBox testMethod=test_tda_triplet>

    def test_tda_triplet(self):
>       self.kernel('TDA', singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:196: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:187: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994132, -0.232761, -0.      , -0.103403,  0.      , -0.132148,  0.      ],
       [ 0.026546,  0.833517,  ....      , -0.796136, -0.838227],
       [-0.005965,  0.158745, -0.445531, -0.278687,  0.      , -0.796136,  0.838227]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ WaterBigBox.test_tdhf_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_rhf.WaterBigBox testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
>       self.kernel('TDHF')

pyscf/pbc/tdscf/test/test_rhf.py:199: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:187: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994132, -0.232761, -0.      , -0.103403,  0.      , -0.132148,  0.      ],
       [ 0.026546,  0.833517,  ....      , -0.796136, -0.838227],
       [-0.005965,  0.158745, -0.445531, -0.278687,  0.      , -0.796136,  0.838227]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ WaterBigBox.test_tdhf_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_rhf.WaterBigBox testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
>       self.kernel('TDHF', singlet=False)

pyscf/pbc/tdscf/test/test_rhf.py:202: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rhf.py:187: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.994132, -0.232761, -0.      , -0.103403,  0.      , -0.132148,  0.      ],
       [ 0.026546,  0.833517,  ....      , -0.796136, -0.838227],
       [-0.005965,  0.158745, -0.445531, -0.278687,  0.      , -0.796136,  0.838227]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_camb3lyp_tda ___________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_camb3lyp_tda>

    def test_camb3lyp_tda(self):
>       self.check_rsh_tda('camb3lyp')

pyscf/pbc/tdscf/test/test_rks.py:110: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:103: in check_rsh_tda
    td = mf.TDA().run(nstates=5, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      , -0.      ,  0.664283,  0.      , -0.      ,  0.      , -0.758279],
       [-0.012226,  ....699641,  0.      ],
       [-0.05457 ,  0.603842,  0.293036,  0.      ,  0.640558, -0.342567, -0.174999, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ Diamond.test_hse06_tda ____________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_hse06_tda>

    def test_hse06_tda(self):
        # reducing tol, as larger numerical uncertainties found in fxc when using libxc-7
>       self.check_rsh_tda('hse06', place=3)

pyscf/pbc/tdscf/test/test_rks.py:121: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:103: in check_rsh_tda
    td = mf.TDA().run(nstates=5, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.000001, -0.000001,  0.664279,  0.000001, -0.000002, -0.000001,  0.758282],
       [ 0.464873,  ....531661,  0.      ],
       [-0.094875,  0.654823,  0.125237,  0.000002, -0.159733,  0.724307,  0.090275,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_singlet ___________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [14.68587442, 14.68589929]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rks.py:79: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:73: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.367301,  ....552734, -0.      ],
       [ 0.53799 , -0.11352 ,  0.388792, -0.000002,  0.431388,  0.607789, -0.052747, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ Diamond.test_tda_triplet ___________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [11.10049832, 11.59365532]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:87: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:73: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.367301,  ....552734, -0.      ],
       [ 0.53799 , -0.11352 ,  0.388792, -0.000002,  0.431388,  0.607789, -0.052747, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tddft_singlet __________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_tddft_singlet>

    def test_tddft_singlet(self):
        ref = [14.42819773, 14.42822009]
>       td = self.kernel('TDDFT', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rks.py:91: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:73: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.367301,  ....552734, -0.      ],
       [ 0.53799 , -0.11352 ,  0.388792, -0.000002,  0.431388,  0.607789, -0.052747, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ Diamond.test_tddft_triplet __________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_tddft_triplet>

    def test_tddft_triplet(self):
        ref = [ 9.09496456, 11.53650896]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:98: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:73: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.367301,  ....552734, -0.      ],
       [ 0.53799 , -0.11352 ,  0.388792, -0.000002,  0.431388,  0.607789, -0.052747, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ Diamond.test_wb97_tda _____________________________

self = <pyscf.pbc.tdscf.test.test_rks.Diamond testMethod=test_wb97_tda>

    def test_wb97_tda(self):
>       self.check_rsh_tda('wb97')

pyscf/pbc/tdscf/test/test_rks.py:113: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:103: in check_rsh_tda
    td = mf.TDA().run(nstates=5, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      ,  0.      ,  0.664264,  0.      , -0.      ,  0.      ,  0.758296],
       [ 0.012964, -....731461, -0.      ],
       [ 0.051745, -0.595773, -0.309577,  0.      ,  0.592131, -0.444735, -0.09947 ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ DiamondPBEShifted.test_tda_singlet ______________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBEShifted testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [11.9664870288, 12.7605699008]
>       self.kernel('TDA', ref)

pyscf/pbc/tdscf/test/test_rks.py:168: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:163: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.174906-0.002151j, -0.044347+0.000312j, -0.101352-0.000312j,  0.507042-0.001839j, -0.102313+0.001285j, -0.0...5j,  0.047552+0.257305j,  0.066907-0.158333j,  0.608934+0.144543j,
         0.123697-0.314688j,  0.040709-0.064719j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ DiamondPBEShifted.test_tda_triplet ______________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBEShifted testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [8.5705015296, 9.3030273411]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:172: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:163: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.174906-0.002151j, -0.044347+0.000312j, -0.101352-0.000312j,  0.507042-0.001839j, -0.102313+0.001285j, -0.0...5j,  0.047552+0.257305j,  0.066907-0.158333j,  0.608934+0.144543j,
         0.123697-0.314688j,  0.040709-0.064719j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ DiamondPBEShifted.test_tddft_singlet _____________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBEShifted testMethod=test_tddft_singlet>

    def test_tddft_singlet(self):
        ref = [11.8322851619, 12.6207316217]
>       self.kernel('TDDFT', ref)

pyscf/pbc/tdscf/test/test_rks.py:176: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:163: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.174906-0.002151j, -0.044347+0.000312j, -0.101352-0.000312j,  0.507042-0.001839j, -0.102313+0.001285j, -0.0...5j,  0.047552+0.257305j,  0.066907-0.158333j,  0.608934+0.144543j,
         0.123697-0.314688j,  0.040709-0.064719j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ DiamondPBEShifted.test_tddft_triplet _____________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBEShifted testMethod=test_tddft_triplet>

    def test_tddft_triplet(self):
        ref = [8.4227532516, 9.1695913993]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:180: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:163: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.174906-0.002151j, -0.044347+0.000312j, -0.101352-0.000312j,  0.507042-0.001839j, -0.102313+0.001285j, -0.0...5j,  0.047552+0.257305j,  0.066907-0.158333j,  0.608934+0.144543j,
         0.123697-0.314688j,  0.040709-0.064719j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ WaterBigBoxPBE.test_tda_singlet ________________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE testMethod=test_tda_singlet>

    def test_tda_singlet(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_rks.py:237: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:230: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993236, -0.22512 , -0.      , -0.128785,  0.      , -0.129798, -0.      ],
       [ 0.030728,  0.786464,  ....      , -0.792607, -0.839175],
       [-0.007491,  0.177689, -0.443743, -0.27727 ,  0.      , -0.792607,  0.839175]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ WaterBigBoxPBE.test_tda_triplet ________________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE testMethod=test_tda_triplet>

    def test_tda_triplet(self):
>       self.kernel('TDA', singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:240: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:230: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993236, -0.22512 , -0.      , -0.128785,  0.      , -0.129798, -0.      ],
       [ 0.030728,  0.786464,  ....      , -0.792607, -0.839175],
       [-0.007491,  0.177689, -0.443743, -0.27727 ,  0.      , -0.792607,  0.839175]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ WaterBigBoxPBE.test_tddft_singlet _______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE testMethod=test_tddft_singlet>

    def test_tddft_singlet(self):
>       self.kernel('TDDFT')

pyscf/pbc/tdscf/test/test_rks.py:243: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:230: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rks.py:123: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993236, -0.22512 , -0.      , -0.128785,  0.      , -0.129798, -0.      ],
       [ 0.030728,  0.786464,  ....      , -0.792607, -0.839175],
       [-0.007491,  0.177689, -0.443743, -0.27727 ,  0.      , -0.792607,  0.839175]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ WaterBigBoxPBE.test_tddft_triplet _______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE testMethod=test_tddft_triplet>

    def test_tddft_triplet(self):
>       self.kernel('TDDFT', singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:246: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:230: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rks.py:123: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993236, -0.22512 , -0.      , -0.128785,  0.      , -0.129798, -0.      ],
       [ 0.030728,  0.786464,  ....      , -0.792607, -0.839175],
       [-0.007491,  0.177689, -0.443743, -0.27727 ,  0.      , -0.792607,  0.839175]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE0.test_tda_singlet _________________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBE0 testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        ref = [9.62238067, 9.62238067]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rks.py:292: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:286: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.331431,  ....431386,  0.000001],
       [ 0.545659, -0.067679,  0.388795, -0.000001,  0.606801, -0.063068,  0.431385,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondPBE0.test_tda_triplet _________________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBE0 testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        ref = [5.39995144, 5.39995144]
>       self.kernel('TDA', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:300: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:286: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.331431,  ....431386,  0.000001],
       [ 0.545659, -0.067679,  0.388795, -0.000001,  0.606801, -0.063068,  0.431385,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ DiamondPBE0.test_tddft_singlet ________________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBE0 testMethod=test_tddft_singlet>

    def test_tddft_singlet(self):
        ref = [9.26011401, 9.26011401]
>       td = self.kernel('TDDFT', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_rks.py:304: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:286: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.331431,  ....431386,  0.000001],
       [ 0.545659, -0.067679,  0.388795, -0.000001,  0.606801, -0.063068,  0.431385,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ DiamondPBE0.test_tddft_triplet ________________________

self = <pyscf.pbc.tdscf.test.test_rks.DiamondPBE0 testMethod=test_tddft_triplet>

    def test_tddft_triplet(self):
        ref = [4.68905023, 4.81439580]
>       self.kernel('TDDFT', ref, singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:311: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:286: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.331431,  ....431386,  0.000001],
       [ 0.545659, -0.067679,  0.388795, -0.000001,  0.606801, -0.063068,  0.431385,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ WaterBigBoxPBE0.test_tda_singlet _______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE0 testMethod=test_tda_singlet>

    def test_tda_singlet(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_rks.py:368: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:361: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993473, -0.227675, -0.      , -0.121503,  0.      , -0.130551, -0.      ],
       [ 0.029626,  0.801295,  ....      , -0.79417 , -0.839669],
       [-0.007085,  0.17173 , -0.442806, -0.276562,  0.      , -0.79417 ,  0.839669]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ WaterBigBoxPBE0.test_tda_triplet _______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE0 testMethod=test_tda_triplet>

    def test_tda_triplet(self):
>       self.kernel('TDA', singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:371: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:361: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:955: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993473, -0.227675, -0.      , -0.121503,  0.      , -0.130551, -0.      ],
       [ 0.029626,  0.801295,  ....      , -0.79417 , -0.839669],
       [-0.007085,  0.17173 , -0.442806, -0.276562,  0.      , -0.79417 ,  0.839669]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ WaterBigBoxPBE0.test_tddft_singlet ______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE0 testMethod=test_tddft_singlet>

    def test_tddft_singlet(self):
>       self.kernel('TDDFT')

pyscf/pbc/tdscf/test/test_rks.py:374: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:361: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993473, -0.227675, -0.      , -0.121503,  0.      , -0.130551, -0.      ],
       [ 0.029626,  0.801295,  ....      , -0.79417 , -0.839669],
       [-0.007085,  0.17173 , -0.442806, -0.276562,  0.      , -0.79417 ,  0.839669]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ WaterBigBoxPBE0.test_tddft_triplet ______________________

self = <pyscf.pbc.tdscf.test.test_rks.WaterBigBoxPBE0 testMethod=test_tddft_triplet>

    def test_tddft_triplet(self):
>       self.kernel('TDDFT', singlet=False)

pyscf/pbc/tdscf/test/test_rks.py:377: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_rks.py:361: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1142: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:534: in mo_energy_with_exxdiv_none
    return _get_moe1(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993473, -0.227675, -0.      , -0.121503,  0.      , -0.130551, -0.      ],
       [ 0.029626,  0.801295,  ....      , -0.79417 , -0.839669],
       [-0.007085,  0.17173 , -0.442806, -0.276562,  0.      , -0.79417 ,  0.839669]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________________ Diamond.test_tda _______________________________

self = <pyscf.pbc.tdscf.test.test_uhf.Diamond testMethod=test_tda>

    def test_tda(self):
        # same as lowest roots in test_rhf/Diamond -> test_tda_singlet/triplet
        ref = [4.7209460258, 5.6500725912]
>       self.kernel('TDA', ref)

pyscf/pbc/tdscf/test/test_uhf.py:61: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      ,  0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.366757, -....5046  , -0.      ],
       [-0.43958 , -0.507839,  0.04839 , -0.      ,  0.678583,  0.046045,  0.309349, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________________ Diamond.test_tdhf _______________________________

self = <pyscf.pbc.tdscf.test.test_uhf.Diamond testMethod=test_tdhf>

    def test_tdhf(self):
        # same as lowest roots in test_rhf/Diamond -> test_tdhf_singlet/triplet
        ref = [3.0396052214, 3.0396052214]
>       self.kernel('TDHF', ref)

pyscf/pbc/tdscf/test/test_uhf.py:66: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uhf.py:55: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:930: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      ,  0.      ,  0.664283,  0.      ,  0.      ,  0.      ,  0.758279],
       [ 0.366757, -....5046  , -0.      ],
       [-0.43958 , -0.507839,  0.04839 , -0.      ,  0.678583,  0.046045,  0.309349, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ WaterBigBox.test_tda _____________________________

self = <pyscf.pbc.tdscf.test.test_uhf.WaterBigBox testMethod=test_tda>

    def test_tda(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_uhf.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uhf.py:111: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993977, -0.247542,  0.      , -0.      , -0.079171, -0.122865,  0.      ],
       [ 0.027182,  0.926439, -....178934, -0.83567 , -0.858016],
       [-0.006027,  0.079604, -0.406117, -0.      , -0.178934, -0.83567 ,  0.858016]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ WaterBigBox.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_uhf.WaterBigBox testMethod=test_tdhf>

    def test_tdhf(self):
>       self.kernel('TDHF')

pyscf/pbc/tdscf/test/test_uhf.py:120: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uhf.py:111: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:930: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993977, -0.247542,  0.      , -0.      , -0.079171, -0.122865,  0.      ],
       [ 0.027182,  0.926439, -....178934, -0.83567 , -0.858016],
       [-0.006027,  0.079604, -0.406117, -0.      , -0.178934, -0.83567 ,  0.858016]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ DiamondM06.test_camb3lyp_tda _________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondM06 testMethod=test_camb3lyp_tda>

    def test_camb3lyp_tda(self):
>       self.check_rsh_tda('camb3lyp')

pyscf/pbc/tdscf/test/test_uks.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:110: in check_rsh_tda
    td = mf.TDA().run(nstates=3, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      , -0.      ,  0.664283,  0.      ,  0.      ,  0.      , -0.758279],
       [-0.012673,  ....691184,  0.      ],
       [-0.055341,  0.4979  ,  0.450006,  0.      ,  0.474532,  0.520915, -0.248513, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ DiamondM06.test_hse03_tda ___________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondM06 testMethod=test_hse03_tda>

    def test_hse03_tda(self):
>       self.check_rsh_tda('hse03')

pyscf/pbc/tdscf/test/test_uks.py:123: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:110: in check_rsh_tda
    td = mf.TDA().run(nstates=3, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.000002, -0.000001,  0.000002,  0.664281, -0.000002, -0.000001, -0.000009,  0.758281],
       [-0.358753,  ....116344,  0.      ],
       [ 0.187233,  0.52403 , -0.379225,  0.000008, -0.149227,  0.475849,  0.556406,  0.000002]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondM06.test_tda ______________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondM06 testMethod=test_tda>

    def test_tda(self):
        ref = [11.09731427, 11.57079413]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_uks.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:88: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.243009, -....501042, -0.      ],
       [ 0.548646, -0.036154,  0.388792, -0.000002,  0.431388,  0.607946, -0.050908, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondM06.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondM06 testMethod=test_tdhf>

    def test_tdhf(self):
        ref = [9.09165361, 11.51362009]
>       td = self.kernel('TDDFT', ref, conv_tol=1e-8)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_uks.py:102: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:88: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:930: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664279,  0.      , -0.      ,  0.      ,  0.758282],
       [ 0.243009, -....501042, -0.      ],
       [ 0.548646, -0.036154,  0.388792, -0.000002,  0.431388,  0.607946, -0.050908, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ DiamondM06.test_wb97_tda ___________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondM06 testMethod=test_wb97_tda>

    def test_wb97_tda(self):
>       self.check_rsh_tda('wb97')

pyscf/pbc/tdscf/test/test_uks.py:120: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:110: in check_rsh_tda
    td = mf.TDA().run(nstates=3, conv_tol=1e-7)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[-0.      ,  0.      ,  0.      ,  0.664264,  0.      ,  0.      ,  0.      ,  0.758296],
       [ 0.009032, -....723411, -0.      ],
       [ 0.051801, -0.513985, -0.431969,  0.      ,  0.504768,  0.533561, -0.137206,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ WaterBigBoxPBE.test_tda ____________________________

self = <pyscf.pbc.tdscf.test.test_uks.WaterBigBoxPBE testMethod=test_tda>

    def test_tda(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_uks.py:180: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:174: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993154, -0.24162 ,  0.      , -0.096337,  0.      , -0.1289  ,  0.      ],
       [ 0.03102 ,  0.87515 , -....      , -0.814543, -0.872976],
       [-0.007426,  0.122896, -0.372874, -0.24103 ,  0.      , -0.814543,  0.872976]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ WaterBigBoxPBE.test_tdhf ___________________________

self = <pyscf.pbc.tdscf.test.test_uks.WaterBigBoxPBE testMethod=test_tdhf>

    def test_tdhf(self):
>       self.kernel('TDDFT')

pyscf/pbc/tdscf/test/test_uks.py:183: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:174: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uks.py:136: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993154, -0.24162 ,  0.      , -0.096337,  0.      , -0.1289  ,  0.      ],
       [ 0.03102 ,  0.87515 , -....      , -0.814543, -0.872976],
       [-0.007426,  0.122896, -0.372874, -0.24103 ,  0.      , -0.814543,  0.872976]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ DiamondPBE0.test_tda _____________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondPBE0 testMethod=test_tda>

    def test_tda(self):
        ref = [5.37745381, 5.37745449]
>       td = self.kernel('TDA', ref)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_uks.py:231: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:225: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.310872,  ....431386,  0.000001],
       [ 0.548198, -0.042473,  0.388795, -0.000001,  0.609106, -0.034278,  0.431386,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ DiamondPBE0.test_tdhf _____________________________

self = <pyscf.pbc.tdscf.test.test_uks.DiamondPBE0 testMethod=test_tdhf>

    def test_tdhf(self):
        # nstates=6 is required to derive the lowest state
        ref = [4.6851639, 4.79043398, 4.79043398]
>       td = self.kernel('TDDFT', ref[1:3])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/pbc/tdscf/test/test_uks.py:240: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:225: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:930: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.      , -0.      ,  0.000003,  0.664276, -0.      ,  0.      , -0.000001,  0.758285],
       [ 0.310872,  ....431386,  0.000001],
       [ 0.548198, -0.042473,  0.388795, -0.000001,  0.609106, -0.034278,  0.431386,  0.000001]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ WaterBigBoxPBE0.test_tda ___________________________

self = <pyscf.pbc.tdscf.test.test_uks.WaterBigBoxPBE0 testMethod=test_tda>

    def test_tda(self):
>       self.kernel('TDA')

pyscf/pbc/tdscf/test/test_uks.py:300: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:294: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:750: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993372, -0.243777,  0.      , -0.090737,  0.      , -0.127212, -0.      ],
       [ 0.030004,  0.892004, -....      , -0.821705, -0.870426],
       [-0.00705 ,  0.109067, -0.378789, -0.22269 ,  0.      , -0.821705,  0.870426]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ WaterBigBoxPBE0.test_tdhf ___________________________

self = <pyscf.pbc.tdscf.test.test_uks.WaterBigBoxPBE0 testMethod=test_tdhf>

    def test_tdhf(self):
>       self.kernel('TDDFT')

pyscf/pbc/tdscf/test/test_uks.py:303: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/tdscf/test/test_uks.py:294: in kernel
    td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:930: in kernel
    vind, hdiag = self.gen_vind(self._scf)
                  ^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/tdscf/rhf.py:173: in gen_vind
    moe = scf.addons.mo_energy_with_exxdiv_none(mf)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:536: in mo_energy_with_exxdiv_none
    return _get_moek(mo_coeff, fockao)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:530: in _get_moek
    return [_get_moe1(C, fao) for C,fao in zip(kC, kfao)]
            ^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/addons.py:528: in _get_moe1
    return lib.einsum('pi,pq,qi->i', C.conj(), fao, C).real
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qi->i'
tensors = [array([[ 0.993372, -0.243777,  0.      , -0.090737,  0.      , -0.127212, -0.      ],
       [ 0.030004,  0.892004, -....      , -0.821705, -0.870426],
       [-0.00705 ,  0.109067, -0.378789, -0.22269 ,  0.      , -0.821705,  0.870426]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qi', 'iq']), ((1, 0), 'iq,qi->i', ['i'])]
contraction = ((1, 0), 'pq,pi->iq', ['qi', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_k2gamma ___________________________

self = <pyscf.pbc.tools.test.test_k2gamma.KnownValues testMethod=test_k2gamma>

    def test_k2gamma(self):
        cell = gto.Cell()
        cell.a = '''
             1.755000    1.755000    -1.755000
             1.755000    -1.755000    1.755000
             -1.755000    1.755000    1.755000'''
        cell.atom = '''Li      0.00000      0.00000      0.00000'''
        cell.basis = 'gth-szv'
        cell.pseudo = {'Li': 'GTH-PBE-q3'}
        cell.mesh = [20]*3
        cell.verbose = 6
        cell.output = '/dev/null'
        cell.build()
    
        kpts = cell.make_kpts([2,2,2])
        mf = scf.KUKS(cell, kpts)
        mf.xc = 'lda,vwn'
        mf.kernel()
    
>       popa, popb = mf.mulliken_meta()[0]
                     ^^^^^^^^^^^^^^^^^^

pyscf/pbc/tools/test/test_k2gamma.py:69: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/pbc/scf/kuhf.py:555: in mulliken_meta
    return mulliken_meta(cell, dm, kpts, s=s, verbose=verbose,
pyscf/pbc/scf/kuhf.py:245: in mulliken_meta
    dm_a, dm_b = _make_rdm1_meta(cell, dm_ao_kpts, kpts, pre_orth_method, s)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/kuhf.py:229: in _make_rdm1_meta
    dm_a = lib.einsum('kap,kpq,kbq->ab', c_inv, dm_ao_kpts[0], c_inv.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kap,kpq,kbq->ab'
tensors = [array([[[ 0.350562+0.j,  0.183976+0.j],
        [ 0.035302+0.j,  1.335354+0.j]],

       [[ 0.353686-0.j, -0.034018-0...   [ 0.003679-0.j,  0.139179-0.j]],

       [[ 0.352625+0.j, -0.065448-0.j],
        [ 0.001   +0.j,  0.037842-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kpq,kap->aqk', ['kbq', 'aqk']), ((1, 0), 'aqk,kbq->ab', ['ab'])]
contraction = ((1, 0), 'kpq,kap->aqk', ['kbq', 'aqk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_k2gamma_ksymm ________________________

self = <pyscf.pbc.tools.test.test_k2gamma.KnownValues testMethod=test_k2gamma_ksymm>

    def test_k2gamma_ksymm(self):
        cell = gto.Cell()
        cell.atom = '''
            He 0.  0. 0.
        '''
        cell.basis = {'He': [[0, (4.0, 1.0)], [0, (1.0, 1.0)]]}
        cell.a = np.eye(3) * 2.
        cell.space_group_symmetry = True
        cell.build()
    
        kmesh = [2,2,1]
        kpts = cell.make_kpts(kmesh, space_group_symmetry=True)
        kmf = scf.KRKS(cell, kpts).density_fit()
>       kmf.kernel()

pyscf/pbc/tools/test/test_k2gamma.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:123: in kernel
    dm = mf.get_init_guess(mol, mf.init_guess, s1e=s1e, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/pbc/scf/khf_ksymm.py:371: in get_init_guess
    ne = lib.einsum('k,kij,kji', self.kpts.weights_ibz, dm_kpts, s1e).real
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'k,kij,kji'
tensors = [array([0.25, 0.5 , 0.25]), NPArrayWithTag([[[0.008222, 0.116766],
                 [0.116766, 1.658217]],

          ...
        [0.715557-0.j, 1.00158 -0.j]],

       [[1.      -0.j, 0.715526+0.j],
        [0.715526+0.j, 0.998415-0.j]]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1), 'kji,kij->k', ['k', 'k']), ((1, 0), 'k,k->', [''])]
contraction = ((2, 1), 'kji,kij->k', ['k', 'k'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rks_pbe0 ___________________________

self = <pyscf.qmmm.pbc.test.test_qmmm.KnownValues testMethod=test_rks_pbe0>

    def test_rks_pbe0(self):
>       e_tot, g_qm, g_mm = run_dft('PBE0')
                            ^^^^^^^^^^^^^^^

pyscf/qmmm/pbc/test/test_qmmm.py:64: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/qmmm/pbc/test/test_qmmm.py:53: in run_dft
    e_dft = mf.kernel()
            ^^^^^^^^^^^
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:128: in kernel
    vhf = mf.get_veff(mol, dm)
          ^^^^^^^^^^^^^^^^^^^^
pyscf/qmmm/pbc/itrf.py:334: in get_veff
    mm_ewald_pot = self.get_mm_ewald_pot(mol, mm_mol)
                   ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/qmmm/pbc/itrf.py:139: in get_mm_ewald_pot
    return self.mm_mol.get_ewald_pot(
pyscf/qmmm/pbc/mm_mole.py:217: in get_ewald_pot
    Tijab  = 3 * lib.einsum('ija,ijb,ij->ijab', R_, R_, 1/r_**2)
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ija,ijb,ij->ijab'
tensors = [array([[[ -5.669178,  -7.558904,  -9.226777]],

       [[ -7.099701,  -7.558904, -10.336046]],

       [[ -4.238656, ....336046]],

       [[ -4.238656,  -7.558904, -10.336046]]]), array([[0.005734],
       [0.004665],
       [0.005496]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1, 0), 'ij,ijb,ija->ijab', ['ijab'])]
contraction = ((2, 1, 0), 'ij,ijb,ija->ijab', ['ijab'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnowValues.test_ccsd _____________________________

self = <pyscf.qmmm.test.test_itrf.KnowValues testMethod=test_ccsd>

    def test_ccsd(self):
        mol = gto.Mole()
        mol.atom = ''' O                  0.00000000    0.00000000   -0.11081188
                       H                 -0.00000000   -0.84695236    0.59109389
                       H                 -0.00000000    0.89830571    0.52404783 '''
        mol.basis = 'cc-pvdz'
        mol.build()
    
        coords = [(0.5,0.6,0.8)]
        charges = [-0.5]
        mf = itrf.mm_charge(scf.RHF(mol), coords, charges).run()
    
        g = mf.nuc_grad_method().kernel()
        mfs = mf.as_scanner()
        e1 = mfs(''' O                  0.00000000    0.00000000   -0.10981188
                 H                 -0.00000000   -0.84695236    0.59109389
                 H                 -0.00000000    0.89830571    0.52404783 ''')
        e2 = mfs(''' O                 -0.00000000    0.00000000   -0.11181188
                 H                 -0.00000000   -0.84695236    0.59109389
                 H                 -0.00000000    0.89830571    0.52404783 ''')
        self.assertAlmostEqual(g[0,2], (e1 - e2)/0.002 * lib.param.BOHR, 5)
    
        mycc = cc.ccsd.CCSD(mf)
        mycc.conv_tol = 1e-8
        ecc, t1, t2 = mycc.kernel()
    
>       g = mycc.nuc_grad_method().kernel()
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/qmmm/test/test_itrf.py:192: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:436: in kernel
    l1, l2 = mycc.solve_lambda(eris=eris)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.      , -0.      ,  0.      ,  0.      ,  0.      , -0.      , -0.      ,  0.      , -0.      ,  0.      ,...0.002981,  0.000544, -0.000766,
        -0.000283,  0.000825,  0.000076,  0.00015 ,  0.00008 , -0.000228,  0.000039]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'jc,kc->jk', ['kb', 'jk']), ((1, 0), 'jk,kb->bj', ['bj'])]
contraction = ((2, 0), 'jc,kc->jk', ['kb', 'jk'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_project_dm_nr2nr _______________________

self = <pyscf.scf.test.test_addons.KnownValues testMethod=test_project_dm_nr2nr>

    def test_project_dm_nr2nr(self):
        nao = mol.nao_nr()
        dm = numpy.random.random((nao,nao))
        dm = dm + dm.T
        x1 = addons.project_dm_nr2nr(mol, dm, mol)
        self.assertAlmostEqual(abs(dm-x1).max(), 0, 12)
    
        numpy.random.seed(15)
        mo = numpy.random.random((nao,10))
        mo1 = addons.project_mo_nr2nr(mol, mo, mol_dz)
        dm = numpy.dot(mo, mo.T)
        dmref = numpy.dot(mo1, mo1.T)
>       dm1 = addons.project_dm_nr2nr(mol, [dm,dm], mol_dz)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/scf/test/test_addons.py:117: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/scf/addons.py:662: in project_dm_nr2nr
    return lib.einsum('pi,nij,qj->npq', p21, dm1, p21.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,nij,qj->npq'
tensors = [array([[ 0.994741,  0.452218, -0.030333,  0.      ,  0.      ,  0.000029,  0.      , -0.      ,  0.000413,  0.007188,...0.      , -0.002721, -0.002257,  0.      ,  0.003983,  0.003669,  0.004366,  0.000225, -0.047756,
         0.037173]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'nij,pi->njp', ['qj', 'njp']), ((1, 0), 'njp,qj->npq', ['npq'])]
contraction = ((1, 0), 'nij,pi->njp', ['qj', 'njp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_project_dm_nr2r _______________________

self = <pyscf.scf.test.test_addons.KnownValues testMethod=test_project_dm_nr2r>

    def test_project_dm_nr2r(self):
        numpy.random.seed(15)
        nao = mol.nao_nr()
        mo = numpy.random.random((nao,10))
        mo1 = addons.project_mo_nr2r(mol, mo, mol_dz)
        dm = numpy.dot(mo, mo.T.conj())
        dmref = numpy.dot(mo1, mo1.T.conj())
>       dm1 = addons.project_dm_nr2r(mol, [dm,dm], mol_dz)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/scf/test/test_addons.py:150: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/scf/addons.py:678: in project_dm_nr2r
    return lib.einsum('pi,nij,qj->npq', p21, dm1, p21.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,nij,qj->npq'
tensors = [array([[ 0.994872-0.j      ,  0.454618-0.j      , -0.032981+0.j      ,  0.      -0.j      , -0.      +0.j      , -0.0...1j, -0.      -0.004259j, -0.      +0.0131j  , -0.      -0.011549j,  0.      +0.050706j,
        -0.      -0.040273j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'nij,pi->njp', ['qj', 'njp']), ((1, 0), 'njp,qj->npq', ['npq'])]
contraction = ((1, 0), 'nij,pi->njp', ['qj', 'njp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_project_dm_r2r ________________________

self = <pyscf.scf.test.test_addons.KnownValues testMethod=test_project_dm_r2r>

    def test_project_dm_r2r(self):
        nao = mol.nao_2c()
        dm = numpy.random.random((nao*2,nao*2))
        dm = dm + numpy.sin(dm)*1j
        x1 = addons.project_dm_r2r(mol, dm, mol)
        self.assertTrue(numpy.allclose(dm, x1))
    
        numpy.random.seed(15)
        n2c = mol.nao_2c()
        n4c = n2c * 2
        mo = numpy.random.random((n4c,10)) + numpy.random.random((n4c,10))*1j
        mo1 = addons.project_mo_r2r(mol, mo, mol_dz)
        dm = numpy.dot(mo, mo.T.conj())
        dmref = numpy.dot(mo1, mo1.T.conj())
>       dm1 = addons.project_dm_r2r(mol, [dm,dm], mol_dz)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/scf/test/test_addons.py:137: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/scf/addons.py:692: in project_dm_r2r
    return lib.einsum('pi,nij,qj->npq', p21, dm1, p21.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,nij,qj->npq'
tensors = [array([[ 0.994872+0.j      ,  0.      -0.j      ,  0.454618+0.j      ,  0.      +0.j      , -0.032981+0.j      ,  0. ...005376j, -0.      -0.j      ,  0.      +0.034924j,
         0.      -0.j      ,  0.      -0.017613j]], shape=(96, 52))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'nij,pi->njp', ['qj', 'njp']), ((1, 0), 'njp,qj->npq', ['npq'])]
contraction = ((1, 0), 'nij,pi->njp', ['qj', 'njp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_rhf_smearing_nelec ______________________

self = <pyscf.scf.test.test_addons.KnownValues testMethod=test_rhf_smearing_nelec>

    def test_rhf_smearing_nelec(self):
        mol = gto.Mole()
        mol.verbose = 5
        mol.output = '/dev/null'
        mol.atom = '''
            7      0.   0  -0.7
            7      0.   0   0.7'''
        mol.basis = 'cc-pvdz'
        mol.charge = +1
        mol.spin = 1
        mol.build()
        mf = scf.hf.RHF(mol)
        mf = addons.frac_occ(mf)
        e_frac = mf.kernel()
    
        mf_smear = scf.RHF(mol)
        # a small sigma amplifies the errors in orbital energies, breaking the
        # orbital degeneracy.
        mf_smear = addons.smearing(mf_smear, sigma=1e-3, method='fermi')
>       e_smear = mf_smear.kernel()
                  ^^^^^^^^^^^^^^^^^

pyscf/scf/test/test_addons.py:500: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
<string>:2: in kernel
    ???
pyscf/scf/hf.py:2017: in scf
    kernel(self, self.conv_tol, self.conv_tol_grad,
pyscf/scf/hf.py:176: in kernel
    mo_occ = mf.get_occ(mo_energy, mo_coeff)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/scf/addons.py:226: in get_occ
    logger.info(self, '    sigma = %g  Optimized mu = %.12g  entropy = %.12g',
pyscf/lib/logger.py:135: in info
    flush(rec, msg, *args)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

rec = <pyscf.scf.addons.SmearingRHF object at 0xffff719b3ed0>
msg = '    sigma = %g  Optimized mu = %.12g  entropy = %.12g'
args = (0.001, array([-0.323359]), np.float64(2.2496372094712047))

    def flush(rec, msg, *args):
>       rec.stdout.write(msg%args)
                         ^^^^^^^^
E       TypeError: only 0-dimensional arrays can be converted to Python scalars

pyscf/lib/logger.py:114: TypeError
________________________ KnownValues.test_mute_chkfile _________________________

self = <pyscf.scf.test.test_rhf.KnownValues testMethod=test_mute_chkfile>

    def test_mute_chkfile(self):
        # To ensure "mf.chkfile = None" does not affect post-SCF calculations
        mol = gto.M(atom='he', basis='6-311g', verbose=0)
        mf1 = scf.RHF(mol)
        mf1.chkfile = None
        mf1.newton().kernel()
        #mf1.apply('CISD').run()
        #mf1.apply('CCSD').run()
>       mf1.apply('TDHF').run()

pyscf/scf/test/test_rhf.py:751: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[1., 0.]],

       [[0., 1.]]]), array([[-0.137951, -1.443869],
       [-1.153994,  1.698764],
       [ 1.427937, -0.696296]]), array([[0.527117],
       [0.974974],
       [0.794891]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ SolventWithDefaultGrids.test_rhf_tda _____________________

self = <pyscf.solvent.test.test_ddcosmo.SolventWithDefaultGrids testMethod=test_rhf_tda>

    def test_rhf_tda(self):
        # TDA with equilibrium_solvation
        mf = mol.RHF().ddCOSMO().run(conv_tol=1e-12)
>       td = mf.TDA(equilibrium_solvation=True).run(conv_tol=1e-10)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo.py:508: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., ....004347,  0.17638 ,  0.401878,  0.263097,  0.      ],
       [ 0.010953,  0.06372 ,  0.427295,  0.282561,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_B1 ______________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_B1>

    def test_B1(self):
        def getB(mol):
            pcm = ddcosmo.DDCOSMO(mol)
            pcm.lmax = 2
            pcm.eps = 0
            natm = mol.natm
            nao = mol.nao
            nlm = (pcm.lmax+1)**2
            r_vdw = ddcosmo.get_atomic_radii(pcm)
            fi = ddcosmo.make_fi(pcm, r_vdw)
            ui = 1 - fi
            ui[ui<0] = 0
            pcm.grids = grids = ddcosmo.Grids(mol).run(level=0)
            coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(pcm.lebedev_order)
            ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, pcm.lmax, True))
            cached_pol = ddcosmo.cache_fake_multipoles(grids, r_vdw, pcm.lmax)
            L = ddcosmo.make_L(pcm, r_vdw, ylm_1sph, fi)
            return make_B(pcm, r_vdw, ui, ylm_1sph, cached_pol, L)
    
        pcm = ddcosmo.DDCOSMO(mol0)
        pcm.lmax = 2
        pcm.eps = 0
        natm = mol0.natm
        nao = mol0.nao
        nlm = (pcm.lmax+1)**2
        r_vdw = ddcosmo.get_atomic_radii(pcm)
        fi = ddcosmo.make_fi(pcm, r_vdw)
        ui = 1 - fi
        ui[ui<0] = 0
        pcm.grids = grids = ddcosmo.Grids(mol0).run(level=0)
        coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(pcm.lebedev_order)
        ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, pcm.lmax, True))
        cached_pol = ddcosmo.cache_fake_multipoles(grids, r_vdw, pcm.lmax)
        L = ddcosmo.make_L(pcm, r_vdw, ylm_1sph, fi)
>       dB = make_B1(pcm, r_vdw, ui, ylm_1sph, cached_pol, L)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:983: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/test/test_ddcosmo_grad.py:439: in make_B1
    phi1[:,:,ia] += lib.einsum('n,ln,azn,ijn->azlij', weights_1sph, ylm_1sph, ui1[:,:,ia], v_nj)
                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'n,ln,azn,ijn->azlij'
tensors = [array([0.048107, 0.048107, 0.048107, 0.048107, 0.048107, 0.048107, 0.123072, 0.123072, 0.123072, 0.123072, 0.123072, ...24994 , 0.499396,
         0.384617, 0.264062, 0.241087, 0.440815, 0.311641, 0.304805, 0.24994 ]]], shape=(4, 4, 110))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ln,n->ln', ['azn', 'ijn', 'ln']), ((2, 1, 0), 'ln,ijn,azn->azlij', ['azlij'])]
contraction = ((1, 0), 'ln,n->ln', ['azn', 'ijn', 'ln'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casci_grad __________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_casci_grad>

    def test_casci_grad(self):
        mf = scf.RHF(mol0).ddCOSMO().run()
        mc = solvent.ddCOSMO(mcscf.CASCI(mf, 2, 2))
>       e, de = mc.nuc_grad_method().as_scanner()(mol0)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:817: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/solvent/grad/pcm.py:444: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.700196, -1.905843,  1.296864,  1.695534, -2.307512,  1.02644 , -1.102537,  1.500482, -1.334904,  0.434017...[[-0.587237,  1.586822],
       [ 0.808171,  0.454347],
       [-0.721621, -1.169974],
       [ 0.463869, -0.802744]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casscf_grad _________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_casscf_grad>

    def test_casscf_grad(self):
        mf = scf.RHF(mol0).ddCOSMO().run()
        mc = solvent.ddCOSMO(mcscf.CASSCF(mf, 2, 2)).set(conv_tol=1e-9)
        mc_g = mc.nuc_grad_method().as_scanner()
>       e, de = mc_g(mol0)
                ^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:849: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/solvent/grad/pcm.py:444: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.801431, -1.34245 ,  0.562173,  1.758045, -1.472421,  0.964126, -0.223882,  0.187509, -0.245558,  0.015636...[[ 0.629824, -1.647244],
       [-0.531867,  0.171179],
       [ 0.702799,  1.512371],
       [-0.088806, -0.000791]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ccsd_grad __________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_ccsd_grad>

    def test_ccsd_grad(self):
        mf = scf.RHF(mol0).ddCOSMO().run()
        mycc = cc.CCSD(mf).ddCOSMO()
>       e, de = mycc.nuc_grad_method().as_scanner()(mol0)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:866: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/ccsd.py:253: in __call__
    cc.kernel(t1=cc.t1, t2=cc.t2, eris=eris)
pyscf/solvent/_attach_solvent.py:609: in kernel
    dm = basic_scanner.make_rdm1(ao_repr=True)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1339: in make_rdm1
    if l1 is None: l1, l2 = self.solve_lambda(t1, t2)
                            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[ 0.,  0.],
       [ 0., -0.]]), array([[ 0.000742,  0.000675],
       [-0.006969,  0.002444]]), array([[ 0.000742,  0.000675],
       [-0.006969,  0.002444]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kb,kc->bc', ['jc', 'bc']), ((1, 0), 'bc,jc->bj', ['bj'])]
contraction = ((1, 0), 'kb,kc->bc', ['jc', 'bc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_solvent_nuc _________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_solvent_nuc>

    def test_solvent_nuc(self):
        def get_nuc(mol):
            pcm = ddcosmo.DDCOSMO(mol)
            pcm.lmax = 2
            pcm.eps = 0
            natm = mol.natm
            nao = mol.nao
            nlm = (pcm.lmax+1)**2
            r_vdw = ddcosmo.get_atomic_radii(pcm)
            fi = ddcosmo.make_fi(pcm, r_vdw)
            ui = 1 - fi
            ui[ui<0] = 0
            pcm.grids = grids = ddcosmo.Grids(mol).run(level=0)
            coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(pcm.lebedev_order)
            ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, pcm.lmax, True))
            cached_pol = ddcosmo.cache_fake_multipoles(grids, r_vdw, pcm.lmax)
            L = ddcosmo.make_L(pcm, r_vdw, ylm_1sph, fi)
            return nuc_part(pcm, r_vdw, ui, ylm_1sph, cached_pol, L)
    
        pcm = ddcosmo.DDCOSMO(mol0)
        pcm.lmax = 2
        pcm.eps = 0
        natm = mol0.natm
        nao = mol0.nao
        nlm = (pcm.lmax+1)**2
        r_vdw = ddcosmo.get_atomic_radii(pcm)
        fi = ddcosmo.make_fi(pcm, r_vdw)
        ui = 1 - fi
        ui[ui<0] = 0
        pcm.grids = grids = ddcosmo.Grids(mol0).run(level=0)
        coords_1sph, weights_1sph = ddcosmo.make_grids_one_sphere(pcm.lebedev_order)
        ylm_1sph = numpy.vstack(sph.real_sph_vec(coords_1sph, pcm.lmax, True))
        cached_pol = ddcosmo.cache_fake_multipoles(grids, r_vdw, pcm.lmax)
        L = ddcosmo.make_L(pcm, r_vdw, ylm_1sph, fi)
>       dvmat = nuc_part1(pcm, r_vdw, ui, ylm_1sph, cached_pol, L)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:930: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/test/test_ddcosmo_grad.py:308: in nuc_part1
    wtmp = lib.einsum('l,n,ln->ln', LS0[ia], weights_1sph, ylm_1sph)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'l,n,ln->ln'
tensors = [array([ 0.541202, -0.109919, -0.039116, -0.075133,  0.007374, -0.081016, -0.027546,  0.012085, -0.033427]), array([0....0.421267,  0.421267, -0.125008, -0.125008, -0.125008, -0.125008, -0.421267, -0.421267,
        -0.421267, -0.421267]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 1, 0), 'ln,n,l->ln', ['ln'])]
contraction = ((2, 1, 0), 'ln,n,l->ln', ['ln'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tda_grad ___________________________

self = <pyscf.solvent.test.test_ddcosmo_grad.KnownValues testMethod=test_tda_grad>

    def test_tda_grad(self):
        mol0 = gto.M(atom='H 0 0 0    ; H .5 .5 .1', unit='B', basis='321g')
        mol1 = gto.M(atom='H 0 0 -.001; H .5 .5 .1', unit='B', basis='321g')
        mol2 = gto.M(atom='H 0 0 0.001; H .5 .5 .1', unit='B', basis='321g')
        mf = scf.RHF(mol0).ddCOSMO().run()
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_grad.py:883: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[1., 0., 0.]],

       [[0., 1., 0.]],

       [[0., 0., 1.]]]), array([[ 0.048693, -0.619761, -1.708212],
  ...     [-3.257381,  0.643247, -1.889328]]), array([[0.700301],
       [0.435058],
       [0.700301],
       [0.435058]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_b3lyp_tda __________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_b3lyp_tda>

    def test_b3lyp_tda(self):
        mf = mol0.RKS().ddCOSMO().run(xc='b3lyp')
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:103: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      , -0.      ,  0.      ,  1.999994,  0.005004],
       [ 0.005783,  0.265532,  1.377056, -0.      , -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_lda_tda ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_lda_tda>

    def test_lda_tda(self):
        mf = mol0.RKS().ddCOSMO().run(xc='svwn')
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:92: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      ,  0.      , -0.      , -0.040275,  1.999594],
       [ 0.006382,  0.318967,  1.372154, -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_rhf_tda ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_rhf_tda>

    def test_rhf_tda(self):
        mf = mol0.RHF().ddCOSMO().run()
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:37: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      , -0.      ,  0.      ,  2.      , -0.      ],
       [ 0.005333,  0.151676,  1.41052 , -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_rhf_tda_triplet _______________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_rhf_tda_triplet>

    def test_rhf_tda_triplet(self):
        mf = mol0.RHF().ddCOSMO().run()
>       td = mf.TDA(equilibrium_solvation=True).run(singlet=False)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      ,  0.      , -0.      ,  0.356949,  1.967889],
       [ 0.005333,  0.151676,  1.41052 , -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_rhf_tdhf ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_rhf_tdhf>

    def test_rhf_tdhf(self):
        mf = mol0.RHF().ddCOSMO().run()
>       td = mf.TDHF(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:48: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      ,  0.      , -0.      ,  1.118824,  1.657779],
       [ 0.005333,  0.151676,  1.41052 , -0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_scanner ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_scanner>

    def test_scanner(self):
        mol = gto.M(atom='H 0 0 0; F .1 0 2.1', verbose=0, unit='B')
>       td_ref = solvent.ddCOSMO(mol.RHF()).run().TDA(equilibrium_solvation=True).run()
                 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:136: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [1.],
        [0.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      , -0.      , -0.      ,  2.      , -0.      ],
       [-0.003517, -0.080982,  1.388666, -0.      , -0.09513 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_ub3lyp_tda __________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_ub3lyp_tda>

    def test_ub3lyp_tda(self):
        mf = mol0.UKS().ddCOSMO().run(xc='b3lyp')
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:125: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [0.],
        [1.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      , -0.      ,  0.      ,  0.008705,  0.999962],
       [ 0.002892,  0.132766,  0.688528, -0.      , -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_uhf_tda ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_uhf_tda>

    def test_uhf_tda(self):
        mf = mol0.UHF().ddCOSMO().run()
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:70: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [0.],
        [1.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      , -0.      , -0.      ,  0.99821 ,  0.059798],
       [ 0.002667,  0.075837,  0.705261,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_uhf_tdhf ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_uhf_tdhf>

    def test_uhf_tdhf(self):
        mf = mol0.UHF().ddCOSMO().run()
>       td = mf.TDHF(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [0.],
        [1.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      ,  0.      , -0.      ,  0.665193,  0.746671],
       [ 0.002667,  0.075837,  0.705261,  0.      , -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ulda_tda ___________________________

self = <pyscf.solvent.test.test_ddcosmo_tdscf_grad.KnownValues testMethod=test_ulda_tda>

    def test_ulda_tda(self):
        mf = mol0.UKS().ddCOSMO().run(xc='svwn')
>       td = mf.TDA(equilibrium_solvation=True).run()
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_ddcosmo_tdscf_grad.py:114: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.],
        [0.],
        [0.],
        [1.],
        [0.]],

       [[0.],
        [0.],
        [0.],
   ....      ,  0.      ,  0.      ,  0.999986, -0.005304],
       [ 0.003191,  0.159483,  0.686077, -0.      , -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ccsd _____________________________

self = <pyscf.solvent.test.test_pcm.KnownValues testMethod=test_ccsd>

    def test_ccsd(self):
        mf = scf.RHF(mol0).PCM()
        mf.conv_tol = 1e-12
        mf.kernel()
        mycc = cc.CCSD(mf).PCM()
>       mycc.kernel()

pyscf/solvent/test/test_pcm.py:167: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/_attach_solvent.py:609: in kernel
    dm = basic_scanner.make_rdm1(ao_repr=True)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1339: in make_rdm1
    if l1 is None: l1, l2 = self.solve_lambda(t1, t2)
                            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0.,  0.],
       [ 0.,  0.],
       [ 0.,  0.],
       [ 0.,  0.],
       [-0.,  0.]]), array([[-0.000031, -... [-0.000481, -0.      ],
       [-0.      , -0.003769],
       [ 0.013043, -0.      ],
       [ 0.      , -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kb,kc->bc', ['jc', 'bc']), ((1, 0), 'bc,jc->bj', ['bj'])]
contraction = ((1, 0), 'kb,kc->bc', ['jc', 'bc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_tdhf _____________________________

self = <pyscf.solvent.test.test_pcm.KnownValues testMethod=test_tdhf>

    def test_tdhf(self):
        mol = gto.Mole(
            verbose = 5,
            output = '/dev/null',
            atom = [
            ['O', (0. , 0., 0.)],
            ['H', (0. , -0.757, 0.587)],
            ['H', (0. , 0.757, 0.587)], ],
            basis = 'def2svp')
    
        mf = mol.RHF().PCM()
        mf.with_solvent.method = 'C-PCM'
        mf.with_solvent.lebedev_order = 29 # 302 Lebedev grids
        mf.with_solvent.eps = 78
        mf.run(conv_tol=1e-10)
    
        td = mf.TDHF()
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm.py:187: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....003843, -0.064445, -0.043962, -0.059353, -0.      ],
       [-0.003025, -0.035199, -0.062777,  0.008407,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casci_grad __________________________

self = <pyscf.solvent.test.test_pcm_grad.KnownValues testMethod=test_casci_grad>

    def test_casci_grad(self):
        mf = scf.RHF(mol0).PCM().run()
        mc = solvent.PCM(mcscf.CASCI(mf, 2, 2))
>       e, de = mc.nuc_grad_method().as_scanner()(mol0)
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_grad.py:183: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casci.py:252: in __call__
    de = self.kernel(ci=ci, state=state, **kwargs)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/solvent/grad/pcm.py:444: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:315: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casci.py:151: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.698857, -1.908461,  1.302921,  1.694869, -2.314201,  1.0276  , -1.092198,  1.491304, -1.3244  ,  0.426731...[[-0.586557,  1.587244],
       [ 0.810074,  0.454859],
       [-0.722088, -1.168347],
       [ 0.459871, -0.80464 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_casscf_grad _________________________

self = <pyscf.solvent.test.test_pcm_grad.KnownValues testMethod=test_casscf_grad>

    def test_casscf_grad(self):
        mf = scf.RHF(mol0).PCM().run()
        mc = solvent.PCM(mcscf.CASSCF(mf, 2, 2)).set(conv_tol=1e-9)
        mc_g = mc.nuc_grad_method().as_scanner()
>       e, de = mc_g(mol0)
                ^^^^^^^^^^

pyscf/solvent/test/test_pcm_grad.py:198: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/grad/casscf.py:185: in __call__
    de = self.kernel(**kwargs)
         ^^^^^^^^^^^^^^^^^^^^^
pyscf/solvent/grad/pcm.py:444: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:211: in kernel
    de = self.grad_elec(mo_coeff, ci, atmlst, log)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/grad/casscf.py:126: in grad_elec
    dm2_ao = lib.einsum('ijw,pi,qj->pqw', dm2buf, mo_cas[p0:p1], mo_cas[q0:q1])
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'ijw,pi,qj->pqw'
tensors = [array([[[ 0.797906, -1.339942,  0.562549,  1.754582, -1.473255,  0.964574, -0.217074,  0.182269, -0.238671,  0.014764...[[ 0.627954, -1.647856],
       [-0.531981,  0.172443],
       [ 0.703362,  1.511999],
       [-0.086297, -0.001645]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pi,ijw->pjw', ['qj', 'pjw']), ((1, 0), 'pjw,qj->pqw', ['pqw'])]
contraction = ((1, 0), 'pi,ijw->pjw', ['qj', 'pjw'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_ccsd_grad __________________________

self = <pyscf.solvent.test.test_pcm_grad.KnownValues testMethod=test_ccsd_grad>

    def test_ccsd_grad(self):
        mf = scf.RHF(mol0).PCM()
        mf.conv_tol = 1e-12
        mf.kernel()
        mycc = cc.CCSD(mf).PCM()
        mycc.with_solvent.conv_tol = 1e-12
        mycc.conv_tol = 1e-12
>       mycc.kernel()

pyscf/solvent/test/test_pcm_grad.py:216: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/_attach_solvent.py:609: in kernel
    dm = basic_scanner.make_rdm1(ao_repr=True)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1339: in make_rdm1
    if l1 is None: l1, l2 = self.solve_lambda(t1, t2)
                            ^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd.py:1278: in solve_lambda
    ccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
pyscf/cc/ccsd_lambda.py:50: in kernel
    imds = fintermediates(mycc, t1, t2, eris)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/cc/ccsd_lambda.py:101: in make_intermediates
    w3 += lib.einsum('kc,kb,jc->bj', fov, t1, t1)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'kc,kb,jc->bj'
tensors = [array([[-0., -0.],
       [-0.,  0.]]), array([[ 0.000754,  0.000693],
       [-0.00696 ,  0.00244 ]]), array([[ 0.000754,  0.000693],
       [-0.00696 ,  0.00244 ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'kb,kc->bc', ['jc', 'bc']), ((1, 0), 'bc,jc->bj', ['bj'])]
contraction = ((1, 0), 'kb,kc->bc', ['jc', 'bc'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_hess_cpcm __________________________

self = <pyscf.solvent.test.test_pcm_hessian.KnownValues testMethod=test_hess_cpcm>

    def test_hess_cpcm(self):
        print('testing C-PCM Hessian with DF-RKS')
        mf = _make_mf(method='C-PCM')
        hobj = mf.Hessian()
        hobj.set(auxbasis_response=2)
>       h = hobj.kernel()
            ^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_hessian.py:153: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/hessian/pcm.py:1056: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.     ....010182,  0.241127, -0.619899, -0.382781,  0.      ],
       [-0.010182,  0.241127,  0.619899, -0.382781, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_hess_iefpcm _________________________

self = <pyscf.solvent.test.test_pcm_hessian.KnownValues testMethod=test_hess_iefpcm>

    def test_hess_iefpcm(self):
        print("testing IEF-PCM hessian with DF-RKS")
        mf = _make_mf(method='IEF-PCM')
        hobj = mf.Hessian()
        hobj.set(auxbasis_response=2)
>       h = hobj.kernel()
            ^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_hessian.py:162: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/hessian/pcm.py:1056: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/rks.py:56: in partial_hess_elec
    de2, ej, ek = df_rhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/rhf.py:180: in _partial_hess_ejk
    wk_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocc_2, mocc_2)
                        ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.     ....010182,  0.241151, -0.619947, -0.382829, -0.      ],
       [-0.010182,  0.241151,  0.619947, -0.382829, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_uhf_hess_iefpcm _______________________

self = <pyscf.solvent.test.test_pcm_hessian.KnownValues testMethod=test_uhf_hess_iefpcm>

    def test_uhf_hess_iefpcm(self):
        print("testing IEF-PCM hessian with DF-UKS")
        mf = _make_mf(method='IEF-PCM', restricted=False)
        hobj = mf.Hessian()
        hobj.set(auxbasis_response=2)
>       h = hobj.kernel()
            ^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_hessian.py:171: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/solvent/hessian/pcm.py:1056: in kernel
    self.de_solute = super().kernel(*args, **kwargs)
                     ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/rhf.py:567: in kernel
    de = self.hess_elec(mo_energy, mo_coeff, mo_occ, atmlst=atmlst)
         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/hessian/uhf.py:51: in hess_elec
    de2 = hessobj.partial_hess_elec(mo_energy, mo_coeff, mo_occ, atmlst,
pyscf/df/hessian/uks.py:60: in partial_hess_elec
    de2, ej, ek = df_uhf_hess._partial_hess_ejk(hessobj, mo_energy, mo_coeff, mo_occ,
pyscf/df/hessian/uhf.py:193: in _partial_hess_ejk
    wka_ip2_P__[p0:p1] = lib.einsum('xuvp,ui,vj->pxij', int3c_ip2, mocca, mocca)
                         ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xuvp,ui,vj->pxij'
tensors = [array([[[[-0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.      , -0.     ....0072  ,  0.170519, -0.438369, -0.270701,  0.      ],
       [-0.0072  ,  0.170519,  0.438369, -0.270701,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp']), ((1, 0), 'xivp,vj->pxij', ['pxij'])]
contraction = ((1, 0), 'ui,xuvp->xivp', ['vj', 'xivp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_b3lyp_CPCM __________________________

self = <pyscf.solvent.test.test_pcm_tdscf.KnownValues testMethod=test_b3lyp_CPCM>

    def test_b3lyp_CPCM(self):
        mf = self.mf_b3lyp_nodf
        td = mf.TDDFT(equilibrium_solvation=False)
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_tdscf.py:195: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....005237, -0.06347 , -0.029397, -0.047748, -0.      ],
       [-0.004143, -0.031159, -0.053844,  0.022048, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_b3lyp_IEFPCM _________________________

self = <pyscf.solvent.test.test_pcm_tdscf.KnownValues testMethod=test_b3lyp_IEFPCM>

    def test_b3lyp_IEFPCM(self):
        mf = self.mf_b3lyp_nodf_iefpcm
        td = mf.TDDFT(equilibrium_solvation=False)
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_tdscf.py:216: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....005237, -0.063473, -0.029394, -0.047759,  0.      ],
       [-0.004144, -0.031151, -0.053832,  0.022088, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_hf_CPCM ___________________________

self = <pyscf.solvent.test.test_pcm_tdscf.KnownValues testMethod=test_hf_CPCM>

    def test_hf_CPCM(self):
        """
        $rem
        JOBTYPE              sp
        METHOD               hf
        BASIS                def2-svp
        CIS_N_ROOTS          5
        CIS_SINGLETS         TRUE
        CIS_TRIPLETS         FALSE
        SYMMETRY             FALSE
        SYM_IGNORE           TRUE
        ! RPA 2               # whether tddft or tda
        BASIS_LIN_DEP_THRESH 12
        SOLVENT_METHOD PCM
        $end
    
        $PCM
        Theory CPCM
        HeavyPoints 302
        HPoints 302
        $end
    
        $solvent
        dielectric 78
        $end
        """
        mf = self.mf
        td = mf.TDHF(equilibrium_solvation=False)
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_tdscf.py:174: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....003843, -0.064445, -0.043962, -0.059353, -0.      ],
       [-0.003025, -0.035199, -0.062777,  0.008407, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_unrestricted_b3lyp_CPCM ___________________

self = <pyscf.solvent.test.test_pcm_tdscf.KnownValues testMethod=test_unrestricted_b3lyp_CPCM>

    def test_unrestricted_b3lyp_CPCM(self):
        mf = self.mf_b3lyp_nodf_u
        td = mf.TDDFT(equilibrium_solvation=False)
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_tdscf.py:249: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....002618, -0.031735, -0.014698, -0.023874, -0.      ],
       [-0.002072, -0.01558 , -0.026922,  0.011024, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________ KnownValues.test_unrestricted_hf_CPCM _____________________

self = <pyscf.solvent.test.test_pcm_tdscf.KnownValues testMethod=test_unrestricted_hf_CPCM>

    def test_unrestricted_hf_CPCM(self):
        mf = self.mfu
        td = mf.TDHF(equilibrium_solvation=False)
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/solvent/test/test_pcm_tdscf.py:237: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.....001921, -0.032222, -0.021981, -0.029677, -0.      ],
       [-0.001512, -0.017599, -0.031389,  0.004203, -0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ab_hf ____________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_ab_hf>

    def test_ab_hf(self):
        mf = scf.DHF(mol).run()
>       self._check_against_ab_ks(mf.TDHF(), 3.162381949829394, 0.11755137875158098)

pyscf/tdscf/test/test_tddks.py:91: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tddks.py:144: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/dhf.py:64: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.313259j, 0.025926+0.041798j, 0.549662+0.7384j  , 0.435322+0.657512j, 0.420368+0.214636j, 0.330335... ,  0.      -0.j      , -0.697151+0.j      ],
       [-0.      +0.000001j,  0.000158+0.121843j,  0.      -0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_gga_ab_ks ________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_col_gga_ab_ks>

    def test_col_gga_ab_ks(self):
        mf_b3lyp = dft.DKS(mol).set(xc='b3lyp5')
        mf_b3lyp.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks(mf_b3lyp.TDDFT(), 2.568259113326634, 0.1531691970098629)

pyscf/tdscf/test/test_tddks.py:99: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tddks.py:144: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/dhf.py:64: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.313259j, 0.025926+0.041798j, 0.549662+0.7384j  , 0.435322+0.657512j, 0.420368+0.214636j, 0.330335... , -0.154549+0.000141j,  0.000001+0.000003j],
       [ 0.202065-0.000013j,  0.      +0.j      ,  0.704809-0.240971j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_lda_ab_ks ________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_col_lda_ab_ks>

    def test_col_lda_ab_ks(self):
>       self._check_against_ab_ks(mf_lda.TDDFT(), 2.6168030250127075, 0.10466808380307921)

pyscf/tdscf/test/test_tddks.py:94: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tddks.py:144: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/dhf.py:64: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.313259j, 0.025926+0.041798j, 0.549662+0.7384j  , 0.435322+0.657512j, 0.420368+0.214636j, 0.330335... , -0.154549+0.000141j,  0.000001+0.000003j],
       [ 0.202065-0.000013j,  0.      +0.j      ,  0.704809-0.240971j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_col_mgga_ab_ks ________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_col_mgga_ab_ks>

    def test_col_mgga_ab_ks(self):
        mf_m06l = dft.DKS(mol).set(xc='m06l')
        mf_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks(mf_m06l.TDDFT(), 3.382341929143924, 0.6409502830461241)

pyscf/tdscf/test/test_tddks.py:104: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tddks.py:144: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/dhf.py:64: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.313259j, 0.025926+0.041798j, 0.549662+0.7384j  , 0.435322+0.657512j, 0.420368+0.214636j, 0.330335... , -0.154549+0.000141j,  0.000001+0.000003j],
       [ 0.202065-0.000013j,  0.      +0.j      ,  0.704809-0.240971j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_tda_lda ___________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_tda_lda>

    def test_tda_lda(self):
        td = mf_lda.TDA()
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tddks.py:81: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/dhf.py:444: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/dhf.py:64: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0., 0., 0., 0., 0.... , -0.154549+0.000141j,  0.000001+0.000003j],
       [ 0.202065-0.000013j,  0.      +0.j      ,  0.704809-0.240971j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tddft_lda __________________________

self = <pyscf.tdscf.test.test_tddks.KnownValues testMethod=test_tddft_lda>

    def test_tddft_lda(self):
        td = mf_lda.TDDFT()
>       es = td.kernel(nstates=4)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tddks.py:73: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/dhf.py:563: in kernel
    self.converged, w, x1 = lr_eig(
pyscf/tdscf/_lr_eig.py:339: in eig
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/dhf.py:498: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0., 0., 0., 0., 0.... , -0.154549+0.000141j,  0.000001+0.000003j],
       [ 0.202065-0.000013j,  0.      +0.j      ,  0.704809-0.240971j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ab_hf ____________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_ab_hf>

    def test_ab_hf(self):
        mf = scf.GHF(molsym).newton().run(conv_tol=1e-12)
>       self._check_against_ab_ks_complex(mf.TDHF(), -4.4803646453030055, -1.5206818818244117, 5)

pyscf/tdscf/test/test_tdgks.py:108: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tdgks.py:177: in _check_against_ab_ks_complex
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.04349j , 0.025926+0.247551j, 0.549662+0.943171j, 0.435322+0.55686j , 0.420368+0.357518j, 0.330335...      [ 0.001401, -0.001401, -0.005873, -0.005872, -0.087615,  0.087615,  0.056956, -0.056956,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_gga_ab_ks ________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_col_gga_ab_ks>

    def test_col_gga_ab_ks(self):
        mf_b3lyp = dft.GKS(mol).set(xc='b3lyp5')
        mf_b3lyp.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks_real(mf_b3lyp.TDDFT(), -0.47606715615564554, 0.1771403691719411)

pyscf/tdscf/test/test_tdgks.py:116: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tdgks.py:154: in _check_against_ab_ks_real
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995, 0.025926, 0.549662, 0.435322, 0.420368, 0.330335, 0.204649, 0.619271, 0.299655],
        [0.266827... 0.      ,  0.148118,  0.      ],
       [ 0.      ,  0.195003,  0.      ],
       [ 0.      ,  0.148118,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_lda_ab_ks ________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_col_lda_ab_ks>

    def test_col_lda_ab_ks(self):
>       self._check_against_ab_ks_real(tdscf.gks.TDDFT(mf_lda), -0.5233726312108345, 0.07876886521779444)

pyscf/tdscf/test/test_tdgks.py:111: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tdgks.py:154: in _check_against_ab_ks_real
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995, 0.025926, 0.549662, 0.435322, 0.420368, 0.330335, 0.204649, 0.619271, 0.299655],
        [0.266827... 0.      ,  0.148118,  0.      ],
       [ 0.      ,  0.195003,  0.      ],
       [ 0.      ,  0.148118,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_col_mgga_ab_ks ________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_col_mgga_ab_ks>

    def test_col_mgga_ab_ks(self):
        mf_m06l = dft.GKS(mol).set(xc='m06l')
        mf_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks_real(tdscf.gks.TDDFT(mf_m06l), -0.49217076039995644, 0.14593146495412246)

pyscf/tdscf/test/test_tdgks.py:121: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/test/test_tdgks.py:154: in _check_against_ab_ks_real
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995, 0.025926, 0.549662, 0.435322, 0.420368, 0.330335, 0.204649, 0.619271, 0.299655],
        [0.266827... 0.      ,  0.148118,  0.      ],
       [ 0.      ,  0.195003,  0.      ],
       [ 0.      ,  0.148118,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_tda_lda ___________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_tda_lda>

    def test_tda_lda(self):
        td = mf_lda.TDA()
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdgks.py:98: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/ghf.py:466: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., ... 0.      ,  0.148118,  0.      ],
       [ 0.      ,  0.195003,  0.      ],
       [ 0.      ,  0.148118,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_tda_with_wfnsym _______________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_tda_with_wfnsym>

    def test_tda_with_wfnsym(self):
        td = mf_bp86.TDA()
        td.wfnsym = 'B2'
>       es = td.kernel(nstates=3)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdgks.py:189: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/ghf.py:466: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0., 0....      [ 0.      ,  0.003278,  0.      ,  0.000635,  0.14853 ,  0.      ,  0.      ,  0.10635 ,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tddft_lda __________________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_tddft_lda>

    def test_tddft_lda(self):
        td = mf_lda.TDDFT()
>       es = td.kernel(nstates=4)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdgks.py:90: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/gks.py:130: in kernel
    self.converged, w2, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/gks.py:81: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs*d_ia, orbv, orbo)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      ],
        [0.614078... 0.      ,  0.148118,  0.      ],
       [ 0.      ,  0.195003,  0.      ],
       [ 0.      ,  0.148118,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_tddft_with_wfnsym ______________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_tddft_with_wfnsym>

    def test_tddft_with_wfnsym(self):
        td = mf_bp86.CasidaTDDFT()
        td.wfnsym = 'B2'
        td.nroots = 3
>       es = td.kernel()[0]
             ^^^^^^^^^^^

pyscf/tdscf/test/test_tdgks.py:204: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/gks.py:130: in kernel
    self.converged, w2, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/gks.py:81: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs*d_ia, orbv, orbo)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      , 0.      ...      [ 0.      ,  0.003278,  0.      ,  0.000635,  0.14853 ,  0.      ,  0.      ,  0.10635 ,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
______________________ KnownValues.test_tdhf_with_wfnsym _______________________

self = <pyscf.tdscf.test.test_tdgks.KnownValues testMethod=test_tdhf_with_wfnsym>

    def test_tdhf_with_wfnsym(self):
        mf_ghf = scf.GHF(molsym).run()
        td = mf_ghf.TDHF()
        td.wfnsym = 'B2'
        td.nroots = 3
>       es = td.kernel()[0]
             ^^^^^^^^^^^

pyscf/tdscf/test/test_tdgks.py:197: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/ghf.py:616: in kernel
    self.converged, w, x1 = lr_eig(
pyscf/tdscf/_lr_eig.py:339: in eig
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/ghf.py:537: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0., 0....      [-0.001401,  0.001401, -0.005873, -0.005873,  0.087615,  0.087615,  0.056956, -0.056956,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_symmetry_init_guess _____________________

self = <pyscf.tdscf.test.test_tdrhf.KnownValues testMethod=test_symmetry_init_guess>

    def test_symmetry_init_guess(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry='D2h')
        mf = mol.RHF.run()
>       td = mf.TDA().run(nstates=1)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrhf.py:78: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [....      ,  0.552001,  0.      ],
       [ 0.001989, -0.010607, -0.05964 , -0.058132, -0.396942,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_tda_singlet _________________________

self = <pyscf.tdscf.test.test_tdrhf.KnownValues testMethod=test_tda_singlet>

    def test_tda_singlet(self):
        td = mf.TDA().set(nstates=nstates)
        td.max_memory = 1e-3
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tdrhf.py:43: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      ,  0.      ,  0.      ,  0.      ,  0.980401],
       [-0.0028  ,  0.094185,  0.699376,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_tda_triplet _________________________

self = <pyscf.tdscf.test.test_tdrhf.KnownValues testMethod=test_tda_triplet>

    def test_tda_triplet(self):
        td = mf.TDA().set(nstates=nstates)
        td.singlet = False
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tdrhf.py:52: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      ,  0.      ,  0.      ,  0.      ,  0.980401],
       [-0.0028  ,  0.094185,  0.699376,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_tdhf_singlet _________________________

self = <pyscf.tdscf.test.test_tdrhf.KnownValues testMethod=test_tdhf_singlet>

    def test_tdhf_singlet(self):
        td = mf.TDHF().set(nstates=nstates)
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tdrhf.py:60: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      ,  0.      ,  0.      ,  0.      ,  0.980401],
       [-0.0028  ,  0.094185,  0.699376,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_tdhf_triplet _________________________

self = <pyscf.tdscf.test.test_tdrhf.KnownValues testMethod=test_tdhf_triplet>

    def test_tdhf_triplet(self):
        td = mf.TDHF().set(nstates=nstates)
        td.singlet = False
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tdrhf.py:69: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:1167: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/rhf.py:1054: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj()*2)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.....      ,  0.      ,  0.      ,  0.      ,  0.980401],
       [-0.0028  ,  0.094185,  0.699376,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_________________________ KnownValues.test_wb97xv_tda __________________________

self = <pyscf.tdscf.test.test_tdrks_vv10.KnownValues testMethod=test_wb97xv_tda>

    def test_wb97xv_tda(self):
        # Same Q-Chem input as above, Q-Chem computes both TDA and TDDFT in the same run
        reference_ground_state_energy = -151.3641561221
        reference_excited_state_energy = np.array([-151.14537857, -151.09702586, -151.07806251, -151.04306837, -151.01364584])
        reference_excitation_energy = reference_excited_state_energy - reference_ground_state_energy
    
        mf = make_mf(mol)
        tda = mf.TDA()
        tda.exclude_nlc = False
>       test_excitation_energy, test_state_vector = tda.kernel(nstates = len(reference_excited_state_energy))
                                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks_vv10.py:120: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ..., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0....01021 ],
       [-0.002844,  0.000232, -0.022282, -0.031933, -0.012651,  0.030458, -0.017595,  0.042118, -0.025069]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_wb97xv_tda_triplet ______________________

self = <pyscf.tdscf.test.test_tdrks_vv10.KnownValues testMethod=test_wb97xv_tda_triplet>

    def test_wb97xv_tda_triplet(self):
        # Same Q-Chem input as above, Q-Chem computes both TDA and TDDFT in the same run
        reference_ground_state_energy = -151.3641561221
        reference_excited_state_energy = np.array([-151.19274710, -151.14933133, -151.09446103, -151.06656613, -151.06072560])
        reference_excitation_energy = reference_excited_state_energy - reference_ground_state_energy
    
        mf = make_mf(mol)
        tda = mf.TDA()
        tda.singlet = False
        tda.exclude_nlc = False
>       test_excitation_energy, test_state_vector = tda.kernel(nstates = len(reference_excited_state_energy))
                                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks_vv10.py:182: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/rhf.py:970: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/rhf.py:96: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj()*2)
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ..., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0....01021 ],
       [-0.002844,  0.000232, -0.022282, -0.031933, -0.012651,  0.030458, -0.017595,  0.042118, -0.025069]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_wb97xv_unrestricted_tda ___________________

self = <pyscf.tdscf.test.test_tdrks_vv10.KnownValues testMethod=test_wb97xv_unrestricted_tda>

    def test_wb97xv_unrestricted_tda(self):
        # Same Q-Chem input as above, Q-Chem computes both TDA and TDDFT in the same run
        reference_ground_state_energy = -150.9397884760
        reference_excited_state_energy = np.array([-150.88981193, -150.79604327, -150.75118183, -150.72292823, -150.71461300])
        reference_excitation_energy = reference_excited_state_energy - reference_ground_state_energy
    
        mf = make_mf(unrestricted_mol, restricted = False)
        tda = mf.TDA()
        tda.exclude_nlc = False
>       test_excitation_energy, test_state_vector = tda.kernel(nstates = len(reference_excited_state_energy))
                                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tdrks_vv10.py:244: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., ..., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0....001961],
       [-0.001403,  0.000118, -0.011189, -0.016221, -0.00898 ,  0.015899, -0.01178 ,  0.022347, -0.004929]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________ KnownValues.test_symmetry_init_guess _____________________

self = <pyscf.tdscf.test.test_tduhf.KnownValues testMethod=test_symmetry_init_guess>

    def test_symmetry_init_guess(self):
        mol = gto.M(atom='N 0 0 0; N 0 0 1.2', basis='631g', symmetry=True, verbose=0)
        mf = mol.UHF.run()
>       td = mf.TDA().run(nstates=1)
             ^^^^^^^^^^^^^^^^^^^^^^^

pyscf/tdscf/test/test_tduhf.py:80: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/lib/misc.py:637: in run
    self.kernel(*args)
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [... 0.276001,  0.      ],
                [ 0.000995, -0.005303, -0.02982 , -0.029067, -0.198471,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_tda _____________________________

self = <pyscf.tdscf.test.test_tduhf.KnownValues testMethod=test_tda>

    def test_tda(self):
        td = mf.TDA()
        td.nstates = 5
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tduhf.py:51: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.... 0.      ,  0.      ,  0.      ,  0.490201],
                [-0.0014  ,  0.047093,  0.349688,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_tda1 _____________________________

self = <pyscf.tdscf.test.test_tduhf.KnownValues testMethod=test_tda1>

    def test_tda1(self):
        td = mf1.TDA()
        td.nstates = 5
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tduhf.py:66: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:766: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/uhf.py:98: in vind
    dmsa = lib.einsum('xov,pv,qo->xpq', za, orbva, orboa.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.....      ,  0.41508 , -0.008327, -0.      ],
       [-0.001168,  0.037049,  0.346261,  0.      , -0.      , -0.357695]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->vxq', ['pv', 'vxq']), ((1, 0), 'vxq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->vxq', ['pv', 'vxq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_tdhf _____________________________

self = <pyscf.tdscf.test.test_tduhf.KnownValues testMethod=test_tdhf>

    def test_tdhf(self):
        td = mf.TDHF()
        td.nstates = 5
        td.conv_tol = 1e-5
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tduhf.py:59: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0.],
        [0., 0.... 0.      ,  0.      ,  0.      ,  0.490201],
                [-0.0014  ,  0.047093,  0.349688,  0.      ,  0.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_tdhf1 ____________________________

self = <pyscf.tdscf.test.test_tduhf.KnownValues testMethod=test_tdhf1>

    def test_tdhf1(self):
        td = mf1.TDHF()
        td.nstates = 4
>       e = td.kernel()[0]
            ^^^^^^^^^^^

pyscf/tdscf/test/test_tduhf.py:73: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/uhf.py:953: in kernel
    self.converged, self.e, x1 = eig(
pyscf/tdscf/_lr_eig.py:574: in real_eig
    axt = aop(np.hstack([V, W]))
          ^^^^^^^^^^^^^^^^^^^^^^
pyscf/tdscf/uhf.py:863: in vind
    dmsa  = lib.einsum('xov,pv,qo->xpq', xa, orbva, orboa.conj())
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.],
        [0., 0., 0., 0., 0.....      ,  0.41508 , -0.008327, -0.      ],
       [-0.001168,  0.037049,  0.346261,  0.      , -0.      , -0.357695]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((2, 0), 'qo,xov->xvq', ['pv', 'xvq']), ((1, 0), 'xvq,pv->xpq', ['xpq'])]
contraction = ((2, 0), 'qo,xov->xvq', ['pv', 'xvq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_ab_hf ____________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_ab_hf>

    def test_ab_hf(self):
        mf = x2c.UHF(mol).newton().run(conv_tol=1e-12)
>       self._check_against_ab_ks(mf.TDHF(), -0.2404548371794495, 0.6508765417771681, 4)

pyscf/x2c/test/test_tdscf.py:93: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/test/test_tdscf.py:143: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.406275j, 0.025926+0.027202j, 0.549662+0.247177j, 0.435322+0.067144j, 0.420368+0.993852j, 0.330335...j,  0.00226 -0.001061j, -0.196983+0.701443j],
       [ 0.004614-0.002143j, -0.073346+0.087793j,  0.002543+0.015685j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_gga_ab_ks ________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_col_gga_ab_ks>

    def test_col_gga_ab_ks(self):
        mf_b3lyp = dft.UKS(mol).set(xc='b3lyp5')
        mf_b3lyp.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks(mf_b3lyp.TDDFT(), -0.4758219953792988, 0.17715631269859033)

pyscf/x2c/test/test_tdscf.py:101: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/test/test_tdscf.py:143: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.406275j, 0.025926+0.027202j, 0.549662+0.247177j, 0.435322+0.067144j, 0.420368+0.993852j, 0.330335... , -0.      -0.000001j,  0.086949+0.754588j],
       [-0.      +0.j      , -0.148039+0.004571j, -0.000012+0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
________________________ KnownValues.test_col_lda_ab_ks ________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_col_lda_ab_ks>

    def test_col_lda_ab_ks(self):
>       self._check_against_ab_ks(mf_lda.TDDFT(), -0.5231134770778959, 0.07879428138412828)

pyscf/x2c/test/test_tdscf.py:96: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/test/test_tdscf.py:143: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.406275j, 0.025926+0.027202j, 0.549662+0.247177j, 0.435322+0.067144j, 0.420368+0.993852j, 0.330335... , -0.      -0.000001j,  0.086949+0.754588j],
       [-0.      +0.j      , -0.148039+0.004571j, -0.000012+0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_col_mgga_ab_ks ________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_col_mgga_ab_ks>

    def test_col_mgga_ab_ks(self):
        mf_m06l = dft.UKS(mol).run(xc='m06l', conv_tol=1e-12)
        mf_m06l.__dict__.update(scf.chkfile.load(mf_lda.chkfile, 'scf'))
>       self._check_against_ab_ks(mf_m06l.TDDFT(), -0.4919270127924622, 0.14597029880651433, places=5)

pyscf/x2c/test/test_tdscf.py:106: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/test/test_tdscf.py:143: in _check_against_ab_ks
    self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 12)
                                    ^^^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0.435995+0.406275j, 0.025926+0.027202j, 0.549662+0.247177j, 0.435322+0.067144j, 0.420368+0.993852j, 0.330335... , -0.      -0.000001j,  0.086949+0.754588j],
       [-0.      +0.j      , -0.148039+0.004571j, -0.000012+0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->xop', ['qo', 'xop']), ((1, 0), 'xop,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->xop', ['qo', 'xop'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________________ KnownValues.test_tda_lda ___________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_tda_lda>

    def test_tda_lda(self):
        td = mf_lda.TDA()
>       es = td.kernel(nstates=5)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/x2c/test/test_tdscf.py:82: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/ghf.py:466: in kernel
    self.converged, self.e, x1 = lr_eigh(
pyscf/tdscf/_lr_eig.py:110: in eigh
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/ghf.py:88: in vind
    dms = lib.einsum('xov,pv,qo->xpq', zs, orbv, orbo.conj())
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., ... , -0.      -0.000001j,  0.086949+0.754588j],
       [-0.      +0.j      , -0.148039+0.004571j, -0.000012+0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
__________________________ KnownValues.test_tddft_lda __________________________

self = <pyscf.x2c.test.test_tdscf.KnownValues testMethod=test_tddft_lda>

    def test_tddft_lda(self):
        td = mf_lda.TDDFT()
>       es = td.kernel(nstates=4)[0]
             ^^^^^^^^^^^^^^^^^^^^

pyscf/x2c/test/test_tdscf.py:74: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/tdscf/ghf.py:616: in kernel
    self.converged, w, x1 = lr_eig(
pyscf/tdscf/_lr_eig.py:339: in eig
    axt = aop(xt)
          ^^^^^^^
pyscf/tdscf/ghf.py:537: in vind
    dms  = lib.einsum('xov,pv,qo->xpq', xs, orbv, orbo.conj())
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'xov,pv,qo->xpq'
tensors = [array([[[0., 0., 0., 0., 0., 0., 0., 0., 0.],
        [1., 0., 0., 0., 0., 0., 0., 0., 0.],
        [0., 0., 0., 0., ... , -0.      -0.000001j,  0.086949+0.754588j],
       [-0.      +0.j      , -0.148039+0.004571j, -0.000012+0.000001j]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pv,xov->oxp', ['qo', 'oxp']), ((1, 0), 'oxp,qo->xpq', ['xpq'])]
contraction = ((1, 0), 'pv,xov->oxp', ['qo', 'oxp'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_ghf _____________________________

self = <pyscf.x2c.test.test_x2c.KnownValues testMethod=test_ghf>

    def test_ghf(self):
        # Test whether the result of spinor X2C is a solution of .GHF().x2c()
        mol = gto.M(atom='C', basis='ccpvdz-dk')
        ref = mol.DHF().x2c().run()
        c = numpy.vstack(mol.sph2spinor_coeff())
        mo1 = c.dot(ref.mo_coeff)
        dm = ref.make_rdm1(mo1, ref.mo_occ)
        mf = mol.GHF().x2c1e()
        mf.max_cycle = 1
        mf.kernel(dm0=dm)
        self.assertTrue(mf.converged)
        self.assertAlmostEqual(mf.e_tot, ref.e_tot, 9)
>       self.assertAlmostEqual(abs(mf.dip_moment() - ref.dip_moment()).max(), 0, 9)
                                   ^^^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c.py:217: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/x2c.py:793: in dip_moment
    ao_dip = self.with_x2c.picture_change((r, prp))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/x2c/x2c.py:362: in picture_change
    return lib.einsum('pi,xpq,qj->xij', c, pc_mat, c)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ 0.000851, -0.000362,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,...   ,
         0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  1.      ]], shape=(52, 28))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_gks _____________________________

self = <pyscf.x2c.test.test_x2c.KnownValues testMethod=test_gks>

    def test_gks(self):
        mol = gto.M(atom='C', basis='ccpvdz-dk')
        ref = mol.DKS(xc='b3lyp').x2c().run()
        c = numpy.vstack(mol.sph2spinor_coeff())
        mo1 = c.dot(ref.mo_coeff)
        dm = ref.make_rdm1(mo1, ref.mo_occ)
        mf = mol.GKS(xc='b3lyp').x2c1e()
        mf.max_cycle = 1
        mf.kernel(dm0=dm)
        self.assertTrue(mf.converged)
        self.assertAlmostEqual(mf.e_tot, ref.e_tot, 9)
>       self.assertAlmostEqual(abs(mf.dip_moment() - ref.dip_moment()).max(), 0, 9)
                                   ^^^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c.py:230: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/x2c.py:793: in dip_moment
    ao_dip = self.with_x2c.picture_change((r, prp))
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
pyscf/x2c/x2c.py:362: in picture_change
    return lib.einsum('pi,xpq,qj->xij', c, pc_mat, c)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ 0.000851, -0.000362,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,...   ,
         0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  1.      ]], shape=(52, 28))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_______________________ KnownValues.test_picture_change ________________________

self = <pyscf.x2c.test.test_x2c.KnownValues testMethod=test_picture_change>

    def test_picture_change(self):
        c = lib.param.LIGHT_SPEED
        myx2c = x2c.UHF(mol)
        myx2c.with_x2c.xuncontract = False
    
        def tv(with_x2c):
            xmol = with_x2c.get_xmol()[0]
            t = xmol.intor_symmetric('int1e_spsp_spinor') * .5
            #v = xmol.intor_symmetric('int1e_nuc_spinor')
            w = xmol.intor_symmetric('int1e_spnucsp_spinor')
            return t, 'int1e_nuc_spinor', w
    
        t, v, w = tv(myx2c.with_x2c)
        h1 = myx2c.with_x2c.picture_change((v, w*(.5/c)**2-t), t)
        href = myx2c.with_x2c.get_hcore()
        self.assertAlmostEqual(abs(href - h1).max(), 0, 9)
    
        myx2c.with_x2c.xuncontract = True
        t, v, w = tv(myx2c.with_x2c)
>       h1 = myx2c.with_x2c.picture_change((v, w*(.5/c)**2-t), t)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c.py:104: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/x2c.py:228: in picture_change
    return lib.einsum('pi,pq,qj->ij', c.conj(), pc_mat, c)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qj->ij'
tensors = [array([[ 0.00071 ,  0.      , -0.000314,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,...   ,
         0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  1.      ]], shape=(80, 48))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qj', 'iq']), ((1, 0), 'iq,qj->ij', ['ij'])]
contraction = ((1, 0), 'pq,pi->iq', ['qj', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
___________________ KnownValues.test_sfx2c1e_picture_change ____________________

self = <pyscf.x2c.test.test_x2c.KnownValues testMethod=test_sfx2c1e_picture_change>

    def test_sfx2c1e_picture_change(self):
        c = lib.param.LIGHT_SPEED
        myx2c = scf.RHF(mol).sfx2c1e()
        myx2c.with_x2c.xuncontract = False
    
        def tv(with_x2c):
            xmol = with_x2c.get_xmol()[0]
            t = xmol.intor_symmetric('int1e_kin')
            w = xmol.intor_symmetric('int1e_pnucp')
            return t, 'int1e_nuc', w
    
        t, v, w = tv(myx2c.with_x2c)
        h1 = myx2c.with_x2c.picture_change((v, w*(.5/c)**2-t), t)
        href = myx2c.with_x2c.get_hcore()
        self.assertAlmostEqual(abs(href - h1).max(), 0, 9)
    
        myx2c.with_x2c.xuncontract = True
        t, v, w = tv(myx2c.with_x2c)
>       h1 = myx2c.with_x2c.picture_change((v, w*(.5/c)**2-t), t)
             ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c.py:132: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/sfx2c1e.py:242: in picture_change
    return lib.einsum('pi,pq,qj->ij', c, pc_mat, c)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,pq,qj->ij'
tensors = [array([[ 0.00071 , -0.000314,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,...     ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  0.      ,  1.      ]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'pq,pi->iq', ['qj', 'iq']), ((1, 0), 'iq,qj->ij', ['ij'])]
contraction = ((1, 0), 'pq,pi->iq', ['qj', 'iq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_R1 ______________________________

self = <pyscf.x2c.test.test_x2c_grad.KnownValues testMethod=test_R1>

    def test_R1(self):
        with lib.light_speed(10) as c:
            R_1 = get_R(mol1)
            R_2 = get_R(mol2)
            R1_ref = (R_1 - R_2) / 0.0002 * lib.param.BOHR
            R1t = get_r1(mol, 0, 2)
            self.assertAlmostEqual(abs(R1t-R1_ref).max(), 0, 7)
    
            x0 = get_x0(mol)
            h0, s0 = get_h0_s0(mol)
            e0, c0 = scipy.linalg.eigh(h0, s0)
            get_h1_etc = sfx2c1e_grad._gen_first_order_quantities(mol, e0, c0, x0)
>           R1 = get_h1_etc(0)[6][2]
                 ^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c_grad.py:241: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.343377,  -0.      ,   0.002762,   0.      ,  -0.056192,   0.002714,  -0.      ,   0.      ,  -0.001804,  ...  -0.007702,  -0.013365,  -0.104093,   0.      ,   0.105854,
          0.182251,   0.067184,   1.037999,  -1.431333]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_hfw _____________________________

self = <pyscf.x2c.test.test_x2c_grad.KnownValues testMethod=test_hfw>

    def test_hfw(self):
        with lib.light_speed(10) as c:
            x2c_1 = sfx2c1e.SpinFreeX2C(mol1)
            x2c_2 = sfx2c1e.SpinFreeX2C(mol2)
            x2cobj = sfx2c1e.SpinFreeX2C(mol)
            fh_ref = (x2c_1.get_hcore() - x2c_2.get_hcore()) / 0.0002 * lib.param.BOHR
            fh = x2cobj.hcore_deriv_generator(deriv=1)
>           self.assertAlmostEqual(abs(fh(0)[2] - fh_ref).max(), 0, 7)
                                       ^^^^^

pyscf/x2c/test/test_x2c_grad.py:251: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/sfx2c1e_grad.py:42: in hcore_deriv
    h1 = get_h1_xmol(atm_id)
         ^^^^^^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:83: in hcore_deriv
    h1_ao, s1_ao, e1, c1, x1, s_nesc1, R1, c_fw1 = get_h1_etc(ia)
                                                   ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ 0.817305,  0.075775, -0.002282, -0.      ,  0.00001 ,  0.      , -0.005511, -0.000072, -0.      ,  0.      ,...05 ,
        -0.      ,  0.211879, -0.578892,  0.265738,  0.385859, -0.278879, -0.064065,  0.002398]], shape=(42, 42))]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
_____________________________ KnownValues.test_x1 ______________________________

self = <pyscf.x2c.test.test_x2c_grad.KnownValues testMethod=test_x1>

    def test_x1(self):
        with lib.light_speed(10) as c:
            x_1 = get_x0(mol1)
            x_2 = get_x0(mol2)
            x1_ref = (x_1 - x_2) / 0.0002 * lib.param.BOHR
            x1t = get_x1(mol, 0)
            self.assertAlmostEqual(abs(x1t[2]-x1_ref).max(), 0, 7)
    
            x0 = get_x0(mol)
            h0, s0 = get_h0_s0(mol)
            e0, c0 = scipy.linalg.eigh(h0, s0)
            get_h1_etc = sfx2c1e_grad._gen_first_order_quantities(mol, e0, c0, x0)
>           x1 = get_h1_etc(0)[4]
                 ^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c_grad.py:226: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[ -0.343377,  -0.      ,   0.002762,   0.      ,  -0.056192,   0.002714,  -0.      ,   0.      ,  -0.001804,  ...  -0.007702,  -0.013365,  -0.104093,   0.      ,   0.105854,
          0.182251,   0.067184,   1.037999,  -1.431333]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
____________________________ KnownValues.test_hfw2 _____________________________

self = <pyscf.x2c.test.test_x2c_hess.KnownValues testMethod=test_hfw2>

    def test_hfw2(self):
        h1_deriv_1 = sfx2c1e_grad.gen_sf_hfw(mol1, approx='1E')
        h1_deriv_2 = sfx2c1e_grad.gen_sf_hfw(mol2, approx='1E')
        h2_deriv = sfx2c1e_hess.gen_sf_hfw(mol, approx='1E')
    
>       h2 = h2_deriv(0,0)
             ^^^^^^^^^^^^^

pyscf/x2c/test/test_x2c_hess.py:619: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
pyscf/x2c/sfx2c1e_hess.py:195: in hcore_deriv
    h1i, s1i, e1i, c1i, x1i, s_nesc1i, R1i, c_fw1i = get_h1_etc(ia)
                                                     ^^^^^^^^^^^^^^
pyscf/x2c/sfx2c1e_grad.py:180: in get_first_order
    h1mo = lib.einsum('pi,xpq,qj->xij', c0.conj(), h1ao, c0)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

subscripts = 'pi,xpq,qj->xij'
tensors = [array([[  -0.015852,   -0.000214,   -0.      ,   -0.00037 ,   -0.      ,    0.000064,    0.612828,    0.      ,    0....535, -330.961442,  282.560628,   -0.030734,   -0.417454,   -0.38756 ,   -0.82848 ,
           1.196839,   -0.355285]])]
kwargs = {}, contract = <function _contract at 0xffff85703cc0>, optimize = True
contraction_list = [((1, 0), 'xpq,pi->xiq', ['qj', 'xiq']), ((1, 0), 'xiq,qj->xij', ['xij'])]
contraction = ((1, 0), 'xpq,pi->xiq', ['qj', 'xiq'])

    def einsum(subscripts, *tensors, **kwargs):
        '''Perform a more efficient einsum via reshaping to a matrix multiply.
    
        Current differences compared to numpy.einsum:
        This assumes that each repeated index is actually summed (i.e. no 'i,i->i')
        and appears only twice (i.e. no 'ij,ik,il->jkl'). The output indices must
        be explicitly specified (i.e. 'ij,j->i' and not 'ij,j').
        '''
        contract = kwargs.pop('_contract', _contract)
    
        subscripts = subscripts.replace(' ','')
        if len(tensors) <= 1 or '...' in subscripts:
            out = _numpy_einsum(subscripts, *tensors, **kwargs)
        elif len(tensors) <= 2:
            out = _contract(subscripts, *tensors, **kwargs)
        else:
            optimize = kwargs.pop('optimize', True)
            tensors = list(tensors)
            contraction_list = _einsum_path(subscripts, *tensors, optimize=optimize,
                                            einsum_call=True)[1]
            for contraction in contraction_list:
>               inds, idx_rm, einsum_str, remaining = contraction[:4]
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
E               ValueError: not enough values to unpack (expected 4, got 3)

pyscf/lib/numpy_helper.py:244: ValueError
=============================== warnings summary ===============================
pyscf/lib/gto/test/test_ecp.py:18
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/gto/test/test_ecp.py:18: DeprecationWarning: scipy.misc is deprecated and will be removed in 2.0.0
    import scipy.misc

pyscf/mp/mp2f12_slow.py:36
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/mp/mp2f12_slow.py:36: UserWarning: Module MP2-F12 is under testing
    warnings.warn('Module MP2-F12 is under testing')

pyscf/solvent/test/test_cosmors.py:77
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/solvent/test/test_cosmors.py:77: SyntaxWarning: "\[" is an invalid escape sequence. Such sequences will not work in the future. Did you mean "\\["? A raw string is also an option.
    E_diel = float(re.search('Dielectric energy \[a.u.\] += +(-*\d+\.\d+)', text).group(1))

pyscf/solvent/ddpcm.py:37
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/solvent/ddpcm.py:37: UserWarning: Module ddPCM is under testing
    warnings.warn('Module ddPCM is under testing')

pyscf/df/test/test_df_grad.py: 2 warnings
pyscf/grad/test/test_casci.py: 1 warning
pyscf/grad/test/test_casscf.py: 1 warning
pyscf/grad/test/test_ccsd.py: 1 warning
pyscf/grad/test/test_cisd.py: 1 warning
pyscf/grad/test/test_mp2.py: 2 warnings
pyscf/grad/test/test_tdrhf_grad.py: 1 warning
pyscf/tdscf/test/test_tdrhf.py: 1 warning
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.RHF.run is deprecated and will be removed in a future release. Please use mol.RHF().run instead.
    warnings.warn(

pyscf/df/test/test_df_grad.py::KnownValues::test_uks_gga_grad
pyscf/df/test/test_df_grad.py::KnownValues::test_uks_lda_grad
pyscf/df/test/test_df_hessian.py::KnownValues::test_uks_hess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.UKS.run is deprecated and will be removed in a future release. Please use mol.UKS().run instead.
    warnings.warn(

pyscf/df/test/test_df_grad.py::KnownValues::test_uks_gga_grad
pyscf/df/test/test_df_hessian.py::KnownValues::test_uks_hess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.UKS.density_fit is deprecated and will be removed in a future release. Please use mol.UKS().density_fit instead.
    warnings.warn(

pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_gga_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_lda_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_mgga_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_rsh_hess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.RKS.run is deprecated and will be removed in a future release. Please use mol.RKS().run instead.
    warnings.warn(

pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_gga_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_lda_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_mgga_hess
pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_rsh_hess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.RKS.density_fit is deprecated and will be removed in a future release. Please use mol.RKS().density_fit instead.
    warnings.warn(

pyscf/dft/test/test_numint.py::KnownValues::test_eval_mat
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/dft/numint.py:636: UserWarning: Note the output of libxc.eval_xc cannot be directly used in eval_mat.
  vsigma from eval_xc should be restructured as (vsigma[:,0],vsigma[:,1])
  
    warnings.warn('Note the output of libxc.eval_xc cannot be '

pyscf/fci/test/test_addons.py::KnownValues::test_cylindrical_init_guess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/addons.py:103: UserWarning: Initial guess for cylindrical symmetry is under testing
    warnings.warn('Initial guess for cylindrical symmetry is under testing')

pyscf/fci/test/test_direct_nosym.py::KnownValues::test_kernel
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/direct_nosym.py:208: UserWarning: direct_nosym.kernel is not able to diagonalize non-Hermitian Hamiltonian. If h1e and h2e is not hermtian, calling symmetric diagonalization in eig can lead to wrong results.
    warnings.warn('direct_nosym.kernel is not able to diagonalize '

pyscf/fci/test/test_selected_ci.py::KnownValues::test_cas_2_2
pyscf/fci/test/test_selected_ci.py::KnownValues::test_h8
pyscf/fci/test/test_selected_ci.py::KnownValues::test_spin_square
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci.py:700: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    ci1 *= .5

pyscf/fci/test/test_selected_ci.py::KnownValues::test_cas_2_2
pyscf/fci/test/test_selected_ci.py::KnownValues::test_cas_2_2
pyscf/fci/test/test_selected_ci.py::KnownValues::test_h8
pyscf/fci/test/test_selected_ci.py::KnownValues::test_h8
pyscf/fci/test/test_selected_ci.py::KnownValues::test_spin_square
pyscf/fci/test/test_selected_ci.py::KnownValues::test_spin_square
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci.py:701: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    ci1 += (neleca-nelecb)**2*.25*ci_coeff

pyscf/fci/test/test_selected_ci.py::KnownValues::test_contract_2e_1
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/test/test_selected_ci.py:134: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    self.assertAlmostEqual(float(abs(c1-c2).sum()), 0, 9)

pyscf/fci/test/test_selected_ci.py: 13 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:66: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1[a,i,str1] += sign * fcivec[str0]

pyscf/fci/test/test_selected_ci.py::KnownValues::test_contract_2e_vs_slow_version
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:67: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew += numpy.einsum('ps,psab->ab', h_ps, t1)  # (*)

pyscf/fci/test/test_selected_ci.py: 15 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:73: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew[:,str0] += sign * t1[a,i,:,str1]

pyscf/fci/test/test_selected_ci.py: 15 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:80: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1[a,i,:,str1] += sign * fcivec[:,str0]

pyscf/fci/test/test_selected_ci.py::KnownValues::test_contract_2e_vs_slow_version
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:81: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew += numpy.einsum('ps,psab->ab', h_ps, t1)  # (*)

pyscf/fci/test/test_selected_ci.py: 13 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:87: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew[str0] += sign * t1[a,i,str1]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:95: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1[i,j,str1] += sign * fcivec[str0]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:101: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew[str0] += sign * t1[i,j,str1]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:108: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1[i,j,:,str1] += sign * fcivec[:,str0]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:114: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    fcinew[:,str0] += sign * t1[i,j,:,str1]

pyscf/fci/test/test_selected_ci.py::KnownValues::test_contract_2e_vs_slow_version
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/test/test_selected_ci.py:466: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    self.assertAlmostEqual(abs(ci1-ciref).max(), 0, 12)

pyscf/fci/test/test_selected_ci.py::KnownValues::test_enlarge_space
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/test/test_selected_ci.py:106: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    self.assertAlmostEqual(abs(cic[[0,1,5]][:,[0,1,2]] - ci_coeff).sum(), 0, 12)

pyscf/fci/test/test_selected_ci.py::KnownValues::test_from_to_fci
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/test/test_selected_ci.py:285: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    self.assertAlmostEqual(abs(ci1-ci_coeff).sum(), 0, 12)

pyscf/fci/test/test_selected_ci.py::KnownValues::test_guess_wfnsym
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/addons.py:279: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    idx = abs(ci).argmax()

pyscf/fci/test/test_selected_ci.py::KnownValues::test_guess_wfnsym
pyscf/fci/test/test_selected_ci.py::KnownValues::test_guess_wfnsym
pyscf/fci/test/test_selected_ci.py::KnownValues::test_guess_wfnsym
pyscf/fci/test/test_selected_ci.py::KnownValues::test_kernel_symm
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_symm.py:199: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    if all(abs(c.reshape(na, nb)[mask]).max() < 1e-5 for c in fcivec):

pyscf/fci/test/test_selected_ci.py::KnownValues::test_h8
pyscf/fci/test/test_selected_ci.py::KnownValues::test_h8
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci.py:798: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    addra, addrb = numpy.where(abs(ci) > tol)

pyscf/fci/test/test_selected_ci.py::KnownValues::test_kernel
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_spin0.py:83: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    abs_ci = abs(ci0).max(axis=0)

pyscf/fci/test/test_selected_ci.py::KnownValues::test_kernel_symm
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/addons.py:249: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    ci1 *= 1/numpy.linalg.norm(ci1)

pyscf/fci/test/test_selected_ci.py: 13 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:380: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1a[a,i,str1] += sign * fcivec[str0]

pyscf/fci/test/test_selected_ci.py: 15 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:384: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1b[a,i,:,str1] += sign * fcivec[:,str0]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:395: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1a[i,j,str1] += sign * fcivec[str0]

pyscf/fci/test/test_selected_ci.py: 18 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/fci/selected_ci_slow.py:404: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0)
    t1b[i,j,:,str1] += sign * fcivec[:,str0]

pyscf/gto/test/test_basis_parser.py::KnownValues::test_basis_load
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/basis/__init__.py:660: UserWarning: Basis may be available in basis-set-exchange. It is recommended to install basis-set-exchange: pip install basis-set-exchange
    warnings.warn(

pyscf/gto/test/test_ecp.py::KnownValues::test_pp_int
pyscf/pbc/scf/test/test_hf.py::KnownValues::test_rhf_0d_inf_vacuum
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/moleintor.py:283: UserWarning: Function int1e_r2_origi_sph not found.  Set its comp to 1
    warnings.warn('Function %s not found.  Set its comp to 1' % intor_name)

pyscf/gto/test/test_ecp.py::KnownValues::test_pp_int
pyscf/pbc/scf/test/test_hf.py::KnownValues::test_rhf_0d_inf_vacuum
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/moleintor.py:283: UserWarning: Function int1e_r4_origi_sph not found.  Set its comp to 1
    warnings.warn('Function %s not found.  Set its comp to 1' % intor_name)

pyscf/gto/test/test_mole.py::KnownValues::test_format_basis
pyscf/gto/test/test_mole.py::KnownValues::test_uncontract
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:537: UserWarning: For basis with kappa != 0, the uncontract basis might be wrong. Please double check the resultant attribute mol._basis
    warnings.warn('For basis with kappa != 0, the uncontract basis might be wrong. '

pyscf/gto/test/test_moleintor.py::KnownValues::test_unknonw
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/moleintor.py:283: UserWarning: Function int4c3e_sph not found.  Set its comp to 1
    warnings.warn('Function %s not found.  Set its comp to 1' % intor_name)

pyscf/hessian/test/test_thermo.py::KnownValues::test_thermo
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.HF.run is deprecated and will be removed in a future release. Please use mol.HF().run instead.
    warnings.warn(

pyscf/lib/test/test_linalg_helper.py::KnownValues::test_eig2
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/lib/linalg_helper.py:926: UserWarning: Left eigenvectors from subspace diagonalization method may not be converged
    warnings.warn('Left eigenvectors from subspace diagonalization method may not be converged')

pyscf/pbc/dft/test/test_rks.py::KnownValues::test_chkfile_k_point
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/gto/cell.py:1757: UserWarning: .nimgs is a deprecated attribute.  It is replaced by .rcut attribute for lattice sum cutoff radius.  The given nimgs [2, 2, 2] is far over the estimated cutoff radius 0.01. 
    warnings.warn(msg)

pyscf/pbc/gto/pseudo/test/test_pp.py: 128000 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/gto/pseudo/pp.py:213: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    return scipy.special.sph_harm(m,l,phi,theta)

pyscf/pbc/gto/test/test_rcut.py::KnownValues::test_lattice_Ls_low_dim
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/gto/cell.py:1315: UserWarning: Electron number 1 and spin 0 are not consistent in cell
  
    warnings.warn('Electron number %d and spin %d are not consistent '

pyscf/pbc/symm/test/test_basis.py::KnownValues::test_C2h_symorb
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/gto/cell.py:1315: UserWarning: Electron number 29 and spin 0 are not consistent in cell
  
    warnings.warn('Electron number %d and spin %d are not consistent '

pyscf/pbc/tools/test/test_k2gamma.py::KnownValues::test_double_translation_indices
pyscf/pbc/tools/test/test_k2gamma.py::KnownValues::test_k2gamma
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/gto/cell.py:1315: UserWarning: Electron number 3 and spin 0 are not consistent in cell
  
    warnings.warn('Electron number %d and spin %d are not consistent '

pyscf/pbc/tools/test/test_pbc.py::KnownValues::test_coulG_ws
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/pbc/tools/pbc.py:294: UserWarning: cell.gs is deprecated.  It is replaced by cell.mesh,the number of PWs (=2*gs+1) along each direction.
    warnings.warn('cell.gs is deprecated.  It is replaced by cell.mesh,'

pyscf/solvent/test/test_ddcosmo.py: 700 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/solvent/test/test_ddcosmo.py:303: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    ylm[l] = scipy.special.sph_harm(0, l, theta, varphi).real

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/solvent/test/test_ddcosmo.py:305: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    f1 = scipy.special.sph_harm(-m, l, theta, varphi)

pyscf/solvent/test/test_ddcosmo.py: 2100 warnings
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/solvent/test/test_ddcosmo.py:306: DeprecationWarning: `scipy.special.sph_harm` is deprecated as of SciPy 1.15.0 and will be removed in SciPy 1.17.0. Please use `scipy.special.sph_harm_y` instead.
    f2 = scipy.special.sph_harm( m, l, theta, varphi)

pyscf/tdscf/test/test_tduhf.py::KnownValues::test_symmetry_init_guess
  /builddir/build/BUILD/python-pyscf-2.11.0-build/pyscf-2.11.0/pyscf/gto/mole.py:4345: DeprecationWarning: The API mol.UHF.run is deprecated and will be removed in a future release. Please use mol.UHF().run instead.
    warnings.warn(

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
=========================== short test summary info ============================
FAILED pyscf/adc/test/test_radc/test_ea_H2O.py::KnownValues::test_ea_adc2 - V...
FAILED pyscf/adc/test/test_radc/test_ea_H2O.py::KnownValues::test_ea_adc2x - ...
FAILED pyscf/adc/test/test_radc/test_ea_H2O.py::KnownValues::test_ea_adc3 - V...
FAILED pyscf/adc/test/test_radc/test_ea_N2.py::KnownValues::test_ea_adc2 - Va...
FAILED pyscf/adc/test/test_radc/test_ea_N2.py::KnownValues::test_ea_adc2x - V...
FAILED pyscf/adc/test/test_radc/test_ea_N2.py::KnownValues::test_ea_adc3 - Va...
FAILED pyscf/adc/test/test_radc/test_ee_H2O.py::KnownValues::test_ee_adc3 - V...
FAILED pyscf/adc/test/test_radc/test_ee_N2.py::KnownValues::test_ee_adc3 - Va...
FAILED pyscf/adc/test/test_radc/test_ee_df_H2O.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_radc/test_ee_df_N2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_radc/test_ee_outcore_H2O.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_radc/test_ip_H2O.py::KnownValues::test_ip_adc2 - V...
FAILED pyscf/adc/test/test_radc/test_ip_H2O.py::KnownValues::test_ip_adc2x - ...
FAILED pyscf/adc/test/test_radc/test_ip_H2O.py::KnownValues::test_ip_adc3 - V...
FAILED pyscf/adc/test/test_radc/test_ip_N2.py::KnownValues::test_ip_adc2 - Va...
FAILED pyscf/adc/test/test_radc/test_ip_N2.py::KnownValues::test_ip_adc2x - V...
FAILED pyscf/adc/test/test_radc/test_ip_N2.py::KnownValues::test_ip_adc3 - Va...
FAILED pyscf/adc/test/test_radc/test_ip_cvs_H2O.py::KnownValues::test_ip_adc3
FAILED pyscf/adc/test/test_radc/test_ip_cvs_N2.py::KnownValues::test_ip_adc3
FAILED pyscf/adc/test/test_radc/test_ip_ea_df_N2.py::KnownValues::test_dfadc3_ip
FAILED pyscf/adc/test/test_radc/test_ip_outcore_H2O.py::KnownValues::test_ip_adc3
FAILED pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ea_N2.py::KnownValues::test_ea_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ea_OH.py::KnownValues::test_ea_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ea_P.py::KnownValues::test_ea_adc3 - Val...
FAILED pyscf/adc/test/test_uadc/test_ee_CN.py::KnownValues::test_ee_adc2 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_CN.py::KnownValues::test_ee_adc2x - V...
FAILED pyscf/adc/test/test_uadc/test_ee_CN.py::KnownValues::test_ee_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_F2.py::KnownValues::test_ee_adc2 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_F2.py::KnownValues::test_ee_adc2x - V...
FAILED pyscf/adc/test/test_uadc/test_ee_F2.py::KnownValues::test_ee_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_H2O.py::KnownValues::test_ee_adc2 - V...
FAILED pyscf/adc/test/test_uadc/test_ee_H2O.py::KnownValues::test_ee_adc2x - ...
FAILED pyscf/adc/test/test_uadc/test_ee_H2O.py::KnownValues::test_ee_adc3 - V...
FAILED pyscf/adc/test/test_uadc/test_ee_O2.py::KnownValues::test_ee_adc2 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_O2.py::KnownValues::test_ee_adc2x - V...
FAILED pyscf/adc/test/test_uadc/test_ee_O2.py::KnownValues::test_ee_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_OH.py::KnownValues::test_ee_adc2 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_OH.py::KnownValues::test_ee_adc2x - V...
FAILED pyscf/adc/test/test_uadc/test_ee_OH.py::KnownValues::test_ee_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ee_df_CN.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_CN.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_CN.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_F2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_F2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_F2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_H2O.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_H2O.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_H2O.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_O2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_O2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_O2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_OH.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_OH.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_OH.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_F2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_F2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_F2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_O2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_O2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_O2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_OH.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_OH.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_OH.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_CN.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_CN.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_CN.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_O2.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_O2.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_O2.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_OH.py::KnownValues::test_ee_adc2
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_OH.py::KnownValues::test_ee_adc2x
FAILED pyscf/adc/test/test_uadc/test_ee_rohf_OH.py::KnownValues::test_ee_adc3
FAILED pyscf/adc/test/test_uadc/test_ip_OH.py::KnownValues::test_ip_adc3 - Va...
FAILED pyscf/adc/test/test_uadc/test_ip_OH.py::KnownValues::test_ip_adc3_oneroot
FAILED pyscf/adc/test/test_uadc/test_ip_P.py::KnownValues::test_ip_adc3 - Val...
FAILED pyscf/adc/test/test_uadc/test_ip_cvs_OH.py::KnownValues::test_ip_adc3
FAILED pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py::KnownValues::test_ea_dfadc3
FAILED pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py::KnownValues::test_hf_dfadc3_ip
FAILED pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py::KnownValues::test_ip_dfadc3_dif_aux_basis
FAILED pyscf/ao2mo/test/test_incore.py::KnownValues::test_incore - ValueError...
FAILED pyscf/ao2mo/test/test_nrr_outcore.py::KnownValues::test_nrr_ghf - Valu...
FAILED pyscf/ao2mo/test/test_nrr_outcore.py::KnownValues::test_nrr_spinor - V...
FAILED pyscf/ao2mo/test/test_r_outcore.py::KnownValues::test_ao2mo_r_e2 - Val...
FAILED pyscf/ao2mo/test/test_semi_incore.py::KnowValues::test_general - Value...
FAILED pyscf/ao2mo/test/test_semi_incore.py::KnowValues::test_general_complex
FAILED pyscf/cc/test/test_2e.py::KnownValues::test_ccsd - ValueError: not eno...
FAILED pyscf/cc/test/test_addons.py::KnownValues::test_bccd_kernel_ - ValueEr...
FAILED pyscf/cc/test/test_ccd.py::KnownValues::test_rdm - ValueError: not eno...
FAILED pyscf/cc/test/test_ccsd_lambda.py::KnownValues::test_ccsd - ValueError...
FAILED pyscf/cc/test/test_ccsd_lambda.py::KnownValues::test_restart - ValueEr...
FAILED pyscf/cc/test/test_ccsd_t.py::KnownValues::test_ccsd_t_rdm - ValueErro...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_eaccsd - ValueError...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_eaccsd_koopmans - V...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_eaccsd_partition - ...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_ipccsd - ValueError...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_ipccsd_koopmans - V...
FAILED pyscf/cc/test/test_dfccsd.py::KnownValues::test_df_ipccsd_partition - ...
FAILED pyscf/cc/test/test_fno_uhf.py::Water::test_fno_by_thresh - ValueError:...
FAILED pyscf/cc/test/test_fno_uhf.py::Water::test_fno_by_thresh_frozen - Valu...
FAILED pyscf/cc/test/test_gccsd_lambda.py::KnownValues::test_gccsd_t_lambda
FAILED pyscf/cc/test/test_h2o.py::KnownValues::test_ccsd_lambda - ValueError:...
FAILED pyscf/cc/test/test_h2o.py::KnownValues::test_ccsd_rdm - ValueError: no...
FAILED pyscf/cc/test/test_rccsd_lambda.py::KnownValues::test_rdm - ValueError...
FAILED pyscf/cc/test/test_rccsd_lambda.py::KnownValues::test_rdm_trace - Valu...
FAILED pyscf/cc/test/test_rccsd_lambda.py::KnownValues::test_update_lambda_complex
FAILED pyscf/cc/test/test_rccsd_lambda.py::KnownValues::test_update_lambda_real
FAILED pyscf/cc/test/test_rccsd_t_lambda.py::KnownValues::test_lambda_intermediates_real
FAILED pyscf/cc/test/test_rccsd_t_lambda.py::KnownValues::test_rdm_intermediates_real
FAILED pyscf/cc/test/test_uccsd_lambda.py::KnownValues::test_update_lambda_complex
FAILED pyscf/cc/test/test_uccsd_lambda.py::KnownValues::test_update_lambda_real
FAILED pyscf/ci/test/test_cisd.py::KnownValues::test_overlap - ValueError: no...
FAILED pyscf/ci/test/test_ucisd.py::KnownValues::test_overlap - ValueError: n...
FAILED pyscf/ci/test/test_ucisd.py::KnownValues::test_with_df_s0 - ValueError...
FAILED pyscf/ci/test/test_ucisd.py::KnownValues::test_with_df_s2 - ValueError...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_casscf_grad - ValueEr...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_rhf_grad - ValueError...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_rks_gga_grad - ValueE...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_rks_lda_grad - ValueE...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_rks_mgga_grad - Value...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_rks_rsh_grad - ValueE...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_sacasscf_grad - Value...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_uhf_grad - ValueError...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_uks_gga_grad - ValueE...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_uks_lda_grad - ValueE...
FAILED pyscf/df/test/test_df_grad.py::KnownValues::test_uks_rsh_grad - ValueE...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_rhf_hess - ValueEr...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_gga_hess - Val...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_lda_hess - Val...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_mgga_hess - Va...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_rks_rsh_hess - Val...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_uhf_hess - ValueEr...
FAILED pyscf/df/test/test_df_hessian.py::KnownValues::test_uks_hess - ValueEr...
FAILED pyscf/dft/test/test_numint.py::KnownValues::test_rsh_omega - TypeError...
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_contract_2e - ...
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_contract_2e_1
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_linearmole_a2
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_spin1_cyl_sym
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_triplet_degeneracy
FAILED pyscf/fci/test/test_spin1_cyl_sym.py::KnownValues::test_wrong_initial_guess
FAILED pyscf/fci/test/test_spin_op.py::KnownValues::test_spin_squre - ValueEr...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_casci_grad - ValueErr...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_casci_grad_excited_state
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_casci_grad_with_ccsd_solver
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_scanner - ValueError:...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_small_mem - ValueErro...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_state_average_mix_scanner
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_state_average_scanner
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_state_specific_scanner
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_symmetrize - ValueErr...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_with_qmmm_scanner - V...
FAILED pyscf/grad/test/test_casci.py::KnownValues::test_with_x2c_scanner - Va...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_casscf_grad - ValueE...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_df_casscf_grad - Val...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_df_state_average_scanner
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_scanner - ValueError...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_state_average_mix_scanner
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_state_average_scanner
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_state_average_scanner_spin_penalty
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_state_specific_scanner
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_symmetrize - ValueEr...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_with_qmmm_scanner - ...
FAILED pyscf/grad/test/test_casscf.py::KnownValues::test_with_x2c_scanner - V...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_ccsd_frozen - ValueErr...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_ccsd_grad - ValueError...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_rdm2_mo2ao - ValueErro...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_symmetrize - ValueErro...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_with_qmmm_scanner - Va...
FAILED pyscf/grad/test/test_ccsd.py::KnownValues::test_with_x2c_scanner - Val...
FAILED pyscf/grad/test/test_ccsd_t.py::KnownValues::test_ccsd_t_frozen - Valu...
FAILED pyscf/grad/test/test_ccsd_t.py::KnownValues::test_ccsd_t_grad - ValueE...
FAILED pyscf/grad/test/test_cmspdft.py::KnownValues::test_diab_grad_sanity - ...
FAILED pyscf/grad/test/test_h2o.py::KnownValues::test_ccsd - ValueError: not ...
FAILED pyscf/grad/test/test_hf.py::KnownValues::test_ccsd - ValueError: not e...
FAILED pyscf/grad/test/test_hf.py::KnownValues::test_ccsd_scanner - ValueErro...
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_dfrohf_sanity - Value...
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_hhe_lin2ftlda22_631g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_hhe_lin2ftlda24_631g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_hhe_lin3ftlda22_631g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_lih_lin2ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_lih_lin2ftlda46_sto3g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_lih_lin2ftpbe22_sto3g
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_lih_lin2ftpbe22_sto3g_df
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_lih_lin3ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_grad_scanner - ValueE...
FAILED pyscf/grad/test/test_lpdft.py::KnownValues::test_rohf_sanity - ValueEr...
FAILED pyscf/grad/test/test_mcpdft.py::KnownValues::test_gradients - ValueErr...
FAILED pyscf/grad/test/test_mcpdft.py::KnownValues::test_scanner - ValueError...
FAILED pyscf/grad/test/test_mcpdft.py::KnownValues::test_triplet_mol - ValueE...
FAILED pyscf/grad/test/test_mcpdft.py::KnownValues::test_triplet_mol_df - Val...
FAILED pyscf/grad/test/test_metagga_mcpdft.py::KnownValues::test_grad_lih_sa2mc2322_sto3g
FAILED pyscf/grad/test/test_metagga_mcpdft.py::KnownValues::test_grad_lih_sa2mc2322_sto3g_df
FAILED pyscf/grad/test/test_metagga_mcpdft.py::KnownValues::test_grad_lih_sa2tm06l22_sto3g
FAILED pyscf/grad/test/test_metagga_mcpdft.py::KnownValues::test_grad_lih_ssmc2322_sto3g
FAILED pyscf/grad/test/test_metagga_mcpdft.py::KnownValues::test_grad_lih_sstm06l22_sto3g
FAILED pyscf/grad/test/test_mp2.py::KnownValues::test_with_x2c_scanner - Valu...
FAILED pyscf/grad/test/test_mspdft.py::KnownValues::test_offdiag_grad_sanity
FAILED pyscf/grad/test/test_mspdft.py::KnownValues::test_scanner - ValueError...
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_dfrohf_sanity
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_h2_cms2ftlda22_631g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_h2_cms2ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_h2_cms3ftlda22_631g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_h2_cms3ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms2ftlda22_sto3g_df
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms2ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms2ftlda44_sto3g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms2ftpbe22_sto3g
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms2tm06l22_sto3g
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_grad_lih_cms3ftlda22_sto3g_slow
FAILED pyscf/grad/test/test_pdft_diatomic_gradients.py::KnownValues::test_rohf_sanity
FAILED pyscf/grad/test/test_pdft_h2co.py::KnownValues::test_sa - ValueError: ...
FAILED pyscf/grad/test/test_pdft_h2co.py::KnownValues::test_ss - ValueError: ...
FAILED pyscf/grad/test/test_rhf.py::KnownValues::test_df_rhf_grad - ValueErro...
FAILED pyscf/grad/test/test_rhf.py::KnownValues::test_finite_diff_df_rhf_grad
FAILED pyscf/grad/test/test_rhf.py::KnownValues::test_finite_diff_x2c_rhf_grad
FAILED pyscf/grad/test/test_rhf.py::KnownValues::test_x2c_rhf_grad - ValueErr...
FAILED pyscf/grad/test/test_rks.py::KnownValues::test_finite_diff_df_rks_grad
FAILED pyscf/grad/test/test_rohf.py::KnownValues::test_finite_diff_df_rohf_grad
FAILED pyscf/grad/test/test_roks.py::KnownValues::test_finite_diff_df_roks_grad
FAILED pyscf/grad/test/test_tdrhf_grad.py::KnownValues::test_symmetrize - Val...
FAILED pyscf/grad/test/test_tdrhf_grad.py::KnownValues::test_tda_singlet - Va...
FAILED pyscf/grad/test/test_tdrhf_grad.py::KnownValues::test_tda_triplet - Va...
FAILED pyscf/grad/test/test_tdrhf_grad.py::KnownValues::test_tdhf_singlet - V...
FAILED pyscf/grad/test/test_tdrhf_grad.py::KnownValues::test_tdhf_triplet - V...
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_singlet_b3lyp_xcfun
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_singlet_b88
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_singlet_lda
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_singlet_mgga
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_triplet_b3lyp
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tda_triplet_lda
FAILED pyscf/grad/test/test_tdrks_grad.py::KnownValues::test_tddft_lda - Valu...
FAILED pyscf/grad/test/test_tduhf_grad.py::KnownValues::test_tda - ValueError...
FAILED pyscf/grad/test/test_tduhf_grad.py::KnownValues::test_tdhf - ValueErro...
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_custom_xc - Valu...
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_range_separated
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_tda_b88 - ValueE...
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_tda_lda - ValueE...
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_tddft_b3lyp - Va...
FAILED pyscf/grad/test/test_tduks_grad.py::KnownValues::test_tddft_lda - Valu...
FAILED pyscf/grad/test/test_uhf.py::KnownValues::test_finite_diff_df_uhf_grad
FAILED pyscf/grad/test/test_uks.py::KnownValues::test_finite_diff_df_uks_grad
FAILED pyscf/grad/test/test_ump2.py::KnownValues::test_as_scanner - ValueErro...
FAILED pyscf/grad/test/test_ump2.py::KnownValues::test_frozen - ValueError: n...
FAILED pyscf/grad/test/test_ump2.py::KnownValues::test_mp2_grad - ValueError:...
FAILED pyscf/grad/test/test_ump2.py::KnownValues::test_mp2_grad_finite_diff
FAILED pyscf/gw/test/test_gw.py::KnownValues::test_gw_exact - ValueError: not...
FAILED pyscf/hessian/test/test_rhf.py::KnownValues::test_finite_diff_x2c_rhf_hess
FAILED pyscf/hessian/test/test_vv10_hessian.py::KnownValues::test_vv10_only_hessian_density_fitting
FAILED pyscf/hessian/test/test_vv10_hessian.py::KnownValues::test_wb97xv_hessian
FAILED pyscf/lib/test/test_einsum.py::KnownValues::test_3operands - ValueErro...
FAILED pyscf/lib/test/test_einsum.py::KnownValues::test_3operands1 - ValueErr...
FAILED pyscf/lib/test/test_einsum.py::KnownValues::test_3operands2 - ValueErr...
FAILED pyscf/lib/test/test_einsum.py::KnownValues::test_4operands - ValueErro...
FAILED pyscf/lo/test/test_ibo.py::KnownValues::test_ibo_PM - ValueError: not ...
FAILED pyscf/lo/test/test_localizer.py::KnownValues::test_pipek - ValueError:...
FAILED pyscf/lo/test/test_localizer.py::KnownValues::test_pipek_becke_scheme
FAILED pyscf/lo/test/test_localizer.py::KnownValues::test_pipek_exp4 - ValueE...
FAILED pyscf/lo/test/test_pipek.py::Water::test_grad_hess - ValueError: not e...
FAILED pyscf/lo/test/test_vvo.py::KnownValues::test_livvo_PM - ValueError: no...
FAILED pyscf/mcpdft/test/test_cmspdft.py::KnownValues::test_lih_cms2ftlda22
FAILED pyscf/mcpdft/test/test_cmspdft.py::KnownValues::test_lih_cms2mc2322 - ...
FAILED pyscf/mcpdft/test/test_cmspdft.py::KnownValues::test_scanner - ValueEr...
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_h2_cms2ftlda22_631g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_h2_cms2ftlda22_sto3g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_h2_cms3ftlda22_631g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_h2_cms3ftlda22_sto3g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_lih_cms2ftlda22_sto3g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_lih_cms2ftlda22_sto3g_df
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_lih_cms2ftlda44_sto3g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_lih_cms2ftpbe22_sto3g
FAILED pyscf/mcpdft/test/test_diatomic_energies.py::KnownValues::test_lih_cms3ftlda22_sto3g
FAILED pyscf/mcscf/test/test_addons.py::KnownValues::test_make_natural_orbitals_from_restricted
FAILED pyscf/mcscf/test/test_addons.py::KnownValues::test_make_natural_orbitals_from_unrestricted
FAILED pyscf/md/test/test_velocverlet.py::KnownValues::test_ss_s0_ethylene_zero_init_veloc
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_fock_response - ...
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_memory - ValueEr...
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_natorbs_relaxed
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_natorbs_relaxed_fc
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_natorbs_relaxed_fclist
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_scs_natorbs_relaxed
FAILED pyscf/mp/test/test_dfmp2_native.py::KnownValues::test_solve_cphf - Val...
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_memory - ValueE...
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs - Value...
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs_fc - Va...
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs_fclist
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs_relaxed
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs_relaxed_fc
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_natorbs_relaxed_fclist
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_scs_natorbs - V...
FAILED pyscf/mp/test/test_dfump2_native.py::KnownValues::test_scs_natorbs_relaxed
FAILED pyscf/mp/test/test_mp2.py::KnownValues::test_mp2_dm - ValueError: not ...
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_h2_cms2ftlsda22_631g
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_h2_cms2ftlsda22_sto3g
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_h2_cms3ftlsda22_631g
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_h2_cms3ftlsda22_sto3g
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_lih_cms2ftlsda22_sto3g
FAILED pyscf/nac/test/test_cmspdft.py::KnownValues::test_nac_lih_cms3ftlsda22_sto3g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_h2_sa2caasf22_631g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_h2_sa2casscf22_sto3g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_h2_sa3casscf22_631g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_h2_sa3casscf22_sto3g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_lih_cms3ftlda22_sto3g
FAILED pyscf/nac/test/test_sacasscf.py::KnownValues::test_nac_lih_sa2casscf22_sto3g
FAILED pyscf/pbc/adc/test/test_k_vs_supercell_ea.py::KnownValues::test_ea_adc3_supercell_vs_k
FAILED pyscf/pbc/cc/test/test_eom_kgccsd_diag.py::KnownValues::test_he_112_diag
FAILED pyscf/pbc/cc/test/test_eom_kgccsd_diag.py::KnownValues::test_he_131_diag
FAILED pyscf/pbc/cc/test/test_eom_kgccsd_diag.py::KnownValues::test_supercell_vs_kpt
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_eomea_l_matvec
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_eomea_matvec
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_n3_diffuse - V...
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_n3_diffuse_Ta
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_n3_diffuse_Ta_against_so
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_n3_diffuse_frozen
FAILED pyscf/pbc/cc/test/test_eom_krccsd.py::KnownValues::test_n3_ee - ValueE...
FAILED pyscf/pbc/cc/test/test_eom_kuccsd.py::KnownValues::test_eomea_matvec
FAILED pyscf/pbc/cc/test/test_eom_kuccsd.py::KnownValues::test_n3_diffuse - V...
FAILED pyscf/pbc/cc/test/test_eom_kuccsd.py::KnownValues::test_n3_diffuse_frozen
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_112_ea_diag
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_112_ea_diag_shift
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_112_ip_diag
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_112_ip_diag_shift
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_131_ea_diag
FAILED pyscf/pbc/cc/test/test_eom_kuccsd_diag.py::KnownValues::test_he_131_ip_diag
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_111_n0 - ValueErro...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_111_n1 - ValueErro...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_111_n3 - ValueErro...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_211_n3 - ValueErro...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_h4_fcc_k2 - ValueE...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_h4_fcc_k2_frozen
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_rand_ccsd - ValueE...
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_rand_ccsd_frozen0
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_rand_ccsd_frozen1
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_rand_ccsd_frozen2
FAILED pyscf/pbc/cc/test/test_kgccsd.py::KnownValues::test_rand_ccsd_frozen3
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_ccsd_t_non_hf_frozen
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_frozen_n3 - ValueE...
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_h4_fcc_k2 - ValueE...
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_h4_fcc_k2_frozen
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rand_ccsd - ValueE...
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rand_ccsd_frozen0
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rand_ccsd_frozen1
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rand_ccsd_frozen2
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rand_ccsd_frozen3
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_rccsd_t_hf_against_so
FAILED pyscf/pbc/cc/test/test_krccsd.py::KnownValues::test_single_kpt - Value...
FAILED pyscf/pbc/cc/test/test_krccsd_gamma.py::KnownValues::test_111_n0 - Val...
FAILED pyscf/pbc/cc/test/test_krccsd_gamma.py::KnownValues::test_111_n1 - Val...
FAILED pyscf/pbc/cc/test/test_krccsd_gamma.py::KnownValues::test_111_n3 - Val...
FAILED pyscf/pbc/cc/test/test_krccsd_gamma.py::KnownValues::test_311_n1 - Val...
FAILED pyscf/pbc/cc/test/test_kuccsd.py::KnownValues::test_kuccsd_rdm_slow - ...
FAILED pyscf/pbc/cc/test/test_kuccsd.py::KnownValues::test_update_amps - Valu...
FAILED pyscf/pbc/cc/test/test_kuccsd_openshell.py::test_kuccsd_openshell - Va...
FAILED pyscf/pbc/cc/test/test_rccsd_t_shift.py::KnownValues::test_water - Val...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_convert_from
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_get_bands - Va...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_gga_df - Value...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_gga_df_newton
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_krks_gamma_center
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_krks_monkhorst
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_krks_multigrid_newton
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_krks_symorb - ...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_kuks_gamma_center
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_kuks_monkhorst
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_kuks_multigrid_newton
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_lda_df - Value...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_multigrid - Va...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_multigrid_kuks
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_rsh - ValueErr...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_rsh_df - Value...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_to_rhf - Value...
FAILED pyscf/pbc/dft/test/test_krks_ksym.py::KnownValues::test_to_uhf - Value...
FAILED pyscf/pbc/dft/test/test_krkspu.py::KnownValues::test_KRKSpU_ksymm - Va...
FAILED pyscf/pbc/dft/test/test_kuks.py::KnownValues::test_kuks_as_kuhf - Valu...
FAILED pyscf/pbc/dft/test/test_kukspu.py::KnownValues::test_KUKSpU_ksymm - Va...
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_eval_rhoG_nonorth_gga
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_eval_rhoG_orth_gga
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_eval_rhoG_orth_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_gen_rhf_response
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_gen_uhf_response
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_krks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_kroks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_kuks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_rks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_roks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_multigrid_uks
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nonorth_get_j
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nonorth_get_j_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nonorth_get_pp
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nr_rks_fxc - V...
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nr_rks_fxc_hermi0
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nr_rks_fxc_st
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_nr_uks_fxc - V...
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_get_j_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_get_nuc_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_get_pp - ...
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_rks_gga_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_rks_lda_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_uks_fxc_hermi0
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_orth_uks_gga_kpts
FAILED pyscf/pbc/dft/test/test_multigrid.py::KnownValues::test_rcut_vs_ke_cut
FAILED pyscf/pbc/gw/test/test_krgw.py::KnownValues::test_gw - ValueError: not...
FAILED pyscf/pbc/gw/test/test_kugw.py::KnownValues::test_gwac_pade - ValueErr...
FAILED pyscf/pbc/mp/test/test_scs.py::KnownValues::test_ksymm - ValueError: n...
FAILED pyscf/pbc/scf/test/test_addons.py::KnownValues::test_krhf_smearing - T...
FAILED pyscf/pbc/scf/test/test_addons.py::KnownValues::test_kuhf_smearing - T...
FAILED pyscf/pbc/scf/test/test_addons.py::KnownValues::test_rhf_smearing - Ty...
FAILED pyscf/pbc/scf/test/test_addons.py::KnownValues::test_uhf_smearing - Ty...
FAILED pyscf/pbc/scf/test/test_khf.py::KnownValues::test_analyze - ValueError...
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_noshift::test_kghf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_noshift::test_krhf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_noshift::test_krohf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_noshift::test_kuhf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_shift::test_kghf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_shift::test_krhf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_shift::test_krohf
FAILED pyscf/pbc/scf/test/test_mulliken_meta.py::KPTvsSUPCELL_shift::test_kuhf
FAILED pyscf/pbc/scf/test/test_rohf.py::KnownValues::test_analyze - ValueErro...
FAILED pyscf/pbc/scf/test/test_rohf.py::KnownValues::test_krohf_kernel - Valu...
FAILED pyscf/pbc/scf/test/test_rsjk.py::KnownValues::test_2d - ValueError: no...
FAILED pyscf/pbc/scf/test/test_rsjk.py::KnownValues::test_get_jk - ValueError...
FAILED pyscf/pbc/scf/test/test_rsjk.py::KnownValues::test_get_jk_fft_dd_block
FAILED pyscf/pbc/scf/test/test_rsjk.py::KnownValues::test_get_jk_sr_without_dddd
FAILED pyscf/pbc/scf/test/test_uhf.py::KnownValues::test_kuhf_kernel - ValueE...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::Diamond::test_tda_singlet - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::Diamond::test_tda_singlet_eomccs - ...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::Diamond::test_tda_triplet - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::Diamond::test_tdhf_singlet - ValueE...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::Diamond::test_tdhf_triplet - ValueE...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::WaterBigBox::test_tda_singlet - Val...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::WaterBigBox::test_tda_triplet - Val...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::WaterBigBox::test_tdhf_singlet - Va...
FAILED pyscf/pbc/tdscf/test/test_krhf.py::WaterBigBox::test_tdhf_triplet - Va...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE::test_tda_singlet - Valu...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE::test_tda_triplet - Valu...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE::test_tdhf_singlet - Val...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE::test_tdhf_triplet - Val...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE0::test_tda_singlet - Val...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE0::test_tda_triplet - Val...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE0::test_tdhf_singlet - Va...
FAILED pyscf/pbc/tdscf/test/test_krks.py::DiamondPBE0::test_tdhf_triplet - Va...
FAILED pyscf/pbc/tdscf/test/test_kuhf.py::WaterBigBox::test_tda - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_kuhf.py::WaterBigBox::test_tdhf - ValueError...
FAILED pyscf/pbc/tdscf/test/test_kuks.py::DiamondPBE::test_tda - ValueError: ...
FAILED pyscf/pbc/tdscf/test/test_kuks.py::DiamondPBE::test_tdhf - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_kuks.py::DiamondPBE0::test_tda - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_kuks.py::DiamondPBE0::test_tdhf - ValueError...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::Diamond::test_tda_singlet - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::Diamond::test_tda_triplet - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::Diamond::test_tdhf_singlet - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::Diamond::test_tdhf_triplet - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::DiamondShifted::test_tda_singlet - V...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::DiamondShifted::test_tda_triplet - V...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::DiamondShifted::test_tdhf_singlet - ...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::DiamondShifted::test_tdhf_triplet - ...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::WaterBigBox::test_tda_singlet - Valu...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::WaterBigBox::test_tda_triplet - Valu...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::WaterBigBox::test_tdhf_singlet - Val...
FAILED pyscf/pbc/tdscf/test/test_rhf.py::WaterBigBox::test_tdhf_triplet - Val...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_camb3lyp_tda - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_hse06_tda - ValueError...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_tda_singlet - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_tda_triplet - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_tddft_singlet - ValueE...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_tddft_triplet - ValueE...
FAILED pyscf/pbc/tdscf/test/test_rks.py::Diamond::test_wb97_tda - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBEShifted::test_tda_singlet
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBEShifted::test_tda_triplet
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBEShifted::test_tddft_singlet
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBEShifted::test_tddft_triplet
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE::test_tda_singlet - V...
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE::test_tda_triplet - V...
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE::test_tddft_singlet
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE::test_tddft_triplet
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBE0::test_tda_singlet - Valu...
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBE0::test_tda_triplet - Valu...
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBE0::test_tddft_singlet - Va...
FAILED pyscf/pbc/tdscf/test/test_rks.py::DiamondPBE0::test_tddft_triplet - Va...
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE0::test_tda_singlet - ...
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE0::test_tda_triplet - ...
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE0::test_tddft_singlet
FAILED pyscf/pbc/tdscf/test/test_rks.py::WaterBigBoxPBE0::test_tddft_triplet
FAILED pyscf/pbc/tdscf/test/test_uhf.py::Diamond::test_tda - ValueError: not ...
FAILED pyscf/pbc/tdscf/test/test_uhf.py::Diamond::test_tdhf - ValueError: not...
FAILED pyscf/pbc/tdscf/test/test_uhf.py::WaterBigBox::test_tda - ValueError: ...
FAILED pyscf/pbc/tdscf/test/test_uhf.py::WaterBigBox::test_tdhf - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondM06::test_camb3lyp_tda - Valu...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondM06::test_hse03_tda - ValueEr...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondM06::test_tda - ValueError: n...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondM06::test_tdhf - ValueError: ...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondM06::test_wb97_tda - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_uks.py::WaterBigBoxPBE::test_tda - ValueErro...
FAILED pyscf/pbc/tdscf/test/test_uks.py::WaterBigBoxPBE::test_tdhf - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondPBE0::test_tda - ValueError: ...
FAILED pyscf/pbc/tdscf/test/test_uks.py::DiamondPBE0::test_tdhf - ValueError:...
FAILED pyscf/pbc/tdscf/test/test_uks.py::WaterBigBoxPBE0::test_tda - ValueErr...
FAILED pyscf/pbc/tdscf/test/test_uks.py::WaterBigBoxPBE0::test_tdhf - ValueEr...
FAILED pyscf/pbc/tools/test/test_k2gamma.py::KnownValues::test_k2gamma - Valu...
FAILED pyscf/pbc/tools/test/test_k2gamma.py::KnownValues::test_k2gamma_ksymm
FAILED pyscf/qmmm/pbc/test/test_qmmm.py::KnownValues::test_rks_pbe0 - ValueEr...
FAILED pyscf/qmmm/test/test_itrf.py::KnowValues::test_ccsd - ValueError: not ...
FAILED pyscf/scf/test/test_addons.py::KnownValues::test_project_dm_nr2nr - Va...
FAILED pyscf/scf/test/test_addons.py::KnownValues::test_project_dm_nr2r - Val...
FAILED pyscf/scf/test/test_addons.py::KnownValues::test_project_dm_r2r - Valu...
FAILED pyscf/scf/test/test_addons.py::KnownValues::test_rhf_smearing_nelec - ...
FAILED pyscf/scf/test/test_rhf.py::KnownValues::test_mute_chkfile - ValueErro...
FAILED pyscf/solvent/test/test_ddcosmo.py::SolventWithDefaultGrids::test_rhf_tda
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_B1 - ValueE...
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_casci_grad
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_casscf_grad
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_ccsd_grad
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_solvent_nuc
FAILED pyscf/solvent/test/test_ddcosmo_grad.py::KnownValues::test_tda_grad - ...
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_b3lyp_tda
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_lda_tda
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_rhf_tda
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_rhf_tda_triplet
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_rhf_tdhf
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_scanner
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_ub3lyp_tda
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_uhf_tda
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_uhf_tdhf
FAILED pyscf/solvent/test/test_ddcosmo_tdscf_grad.py::KnownValues::test_ulda_tda
FAILED pyscf/solvent/test/test_pcm.py::KnownValues::test_ccsd - ValueError: n...
FAILED pyscf/solvent/test/test_pcm.py::KnownValues::test_tdhf - ValueError: n...
FAILED pyscf/solvent/test/test_pcm_grad.py::KnownValues::test_casci_grad - Va...
FAILED pyscf/solvent/test/test_pcm_grad.py::KnownValues::test_casscf_grad - V...
FAILED pyscf/solvent/test/test_pcm_grad.py::KnownValues::test_ccsd_grad - Val...
FAILED pyscf/solvent/test/test_pcm_hessian.py::KnownValues::test_hess_cpcm - ...
FAILED pyscf/solvent/test/test_pcm_hessian.py::KnownValues::test_hess_iefpcm
FAILED pyscf/solvent/test/test_pcm_hessian.py::KnownValues::test_uhf_hess_iefpcm
FAILED pyscf/solvent/test/test_pcm_tdscf.py::KnownValues::test_b3lyp_CPCM - V...
FAILED pyscf/solvent/test/test_pcm_tdscf.py::KnownValues::test_b3lyp_IEFPCM
FAILED pyscf/solvent/test/test_pcm_tdscf.py::KnownValues::test_hf_CPCM - Valu...
FAILED pyscf/solvent/test/test_pcm_tdscf.py::KnownValues::test_unrestricted_b3lyp_CPCM
FAILED pyscf/solvent/test/test_pcm_tdscf.py::KnownValues::test_unrestricted_hf_CPCM
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_ab_hf - ValueError: ...
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_col_gga_ab_ks - Valu...
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_col_lda_ab_ks - Valu...
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_col_mgga_ab_ks - Val...
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_tda_lda - ValueError...
FAILED pyscf/tdscf/test/test_tddks.py::KnownValues::test_tddft_lda - ValueErr...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_ab_hf - ValueError: ...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_col_gga_ab_ks - Valu...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_col_lda_ab_ks - Valu...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_col_mgga_ab_ks - Val...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_tda_lda - ValueError...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_tda_with_wfnsym - Va...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_tddft_lda - ValueErr...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_tddft_with_wfnsym - ...
FAILED pyscf/tdscf/test/test_tdgks.py::KnownValues::test_tdhf_with_wfnsym - V...
FAILED pyscf/tdscf/test/test_tdrhf.py::KnownValues::test_symmetry_init_guess
FAILED pyscf/tdscf/test/test_tdrhf.py::KnownValues::test_tda_singlet - ValueE...
FAILED pyscf/tdscf/test/test_tdrhf.py::KnownValues::test_tda_triplet - ValueE...
FAILED pyscf/tdscf/test/test_tdrhf.py::KnownValues::test_tdhf_singlet - Value...
FAILED pyscf/tdscf/test/test_tdrhf.py::KnownValues::test_tdhf_triplet - Value...
FAILED pyscf/tdscf/test/test_tdrks_vv10.py::KnownValues::test_wb97xv_tda - Va...
FAILED pyscf/tdscf/test/test_tdrks_vv10.py::KnownValues::test_wb97xv_tda_triplet
FAILED pyscf/tdscf/test/test_tdrks_vv10.py::KnownValues::test_wb97xv_unrestricted_tda
FAILED pyscf/tdscf/test/test_tduhf.py::KnownValues::test_symmetry_init_guess
FAILED pyscf/tdscf/test/test_tduhf.py::KnownValues::test_tda - ValueError: no...
FAILED pyscf/tdscf/test/test_tduhf.py::KnownValues::test_tda1 - ValueError: n...
FAILED pyscf/tdscf/test/test_tduhf.py::KnownValues::test_tdhf - ValueError: n...
FAILED pyscf/tdscf/test/test_tduhf.py::KnownValues::test_tdhf1 - ValueError: ...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_ab_hf - ValueError: no...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_col_gga_ab_ks - ValueE...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_col_lda_ab_ks - ValueE...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_col_mgga_ab_ks - Value...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_tda_lda - ValueError: ...
FAILED pyscf/x2c/test/test_tdscf.py::KnownValues::test_tddft_lda - ValueError...
FAILED pyscf/x2c/test/test_x2c.py::KnownValues::test_ghf - ValueError: not en...
FAILED pyscf/x2c/test/test_x2c.py::KnownValues::test_gks - ValueError: not en...
FAILED pyscf/x2c/test/test_x2c.py::KnownValues::test_picture_change - ValueEr...
FAILED pyscf/x2c/test/test_x2c.py::KnownValues::test_sfx2c1e_picture_change
FAILED pyscf/x2c/test/test_x2c_grad.py::KnownValues::test_R1 - ValueError: no...
FAILED pyscf/x2c/test/test_x2c_grad.py::KnownValues::test_hfw - ValueError: n...
FAILED pyscf/x2c/test/test_x2c_grad.py::KnownValues::test_x1 - ValueError: no...
FAILED pyscf/x2c/test/test_x2c_hess.py::KnownValues::test_hfw2 - ValueError: ...
ERROR pyscf/agf2/test/test_dfragf2_h2o.py::KnownValues::test_dfragf2_h2o_ea
ERROR pyscf/agf2/test/test_dfragf2_h2o.py::KnownValues::test_dfragf2_h2o_ground_state
ERROR pyscf/agf2/test/test_dfragf2_h2o.py::KnownValues::test_dfragf2_h2o_ip
ERROR pyscf/agf2/test/test_dfuagf2_beh.py::KnownValues::test_dfuagf2_beh_ea
ERROR pyscf/agf2/test/test_dfuagf2_beh.py::KnownValues::test_dfuagf2_beh_ground_state
ERROR pyscf/agf2/test/test_dfuagf2_beh.py::KnownValues::test_dfuagf2_beh_ip
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_frozen - Val...
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_frozen_fully_outcore
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_frozen_outcore
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_h2o_ea - Val...
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_h2o_ground_state
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_h2o_ip - Val...
ERROR pyscf/agf2/test/test_ragf2_h2o.py::KnownValues::test_ragf2_outcore - Va...
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_beh_ea - Val...
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_beh_ground_state
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_beh_ip - Val...
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_frozen_fully_outcore
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_frozen_outcore
ERROR pyscf/agf2/test/test_uagf2_beh.py::KnownValues::test_uagf2_outcore - Va...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_ao2mo - ValueError: no...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eaccsd - ValueError...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eaccsd_koopmans - V...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eomee_ccsd_diag - V...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eomee_ccsd_matvec
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eomee_init_guess - ...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_eomsf_ccsd_matvec
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_ipccsd - ValueError...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_df_ipccsd_koopmans - V...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_eomee - ValueError: no...
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_eomee_ccsd_spin_keep
ERROR pyscf/cc/test/test_dfuccsd.py::KnownValues::test_with_df - ValueError: ...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_ea_matvec - ValueErr...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_eaccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_eaccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_eomee_diag - ValueEr...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_eomee_matvec - Value...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_h2o_star - ValueErro...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_ip_matvec - ValueErr...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_ipccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_ipccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_t3p2_intermediates_complex
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_t3p2_intermediates_real
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_vector_to_amplitudes
ERROR pyscf/cc/test/test_eom_gccsd.py::KnownValues::test_vector_to_amplitudes_overwritten
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ea_matvec - ValueErr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ea_matvec1 - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ea_matvec2 - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd2 - ValueError...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd_koopmans2 - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd_partition - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eaccsd_partition2 - ...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd2 - ValueError...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd3 - ValueError...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd_koopmans2 - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eeccsd_koopmans3 - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_singlet
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_singlet2
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_singlet3
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_triplet
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_triplet2
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_matvec_triplet3
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_singlet
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_ccsd_triplet
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_diag - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_diag2 - ValueE...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomee_diag3 - ValueE...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomsf_ccsd - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomsf_ccsd_matvec - ...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomsf_ccsd_matvec2
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_eomsf_ccsd_matvec3
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_h2o_star - ValueErro...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ip_matvec - ValueErr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ip_matvec1 - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ip_matvec2 - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ip_matvec3 - ValueEr...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd2 - ValueError...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd3 - ValueError...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_koopmans2 - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_koopmans3 - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_partition - V...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_partition2 - ...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_ipccsd_partition3 - ...
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_sort_left_right_eigensystem
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_t3p2_intermediates_against_so
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_t3p2_intermediates_complex
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_t3p2_intermediates_real
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_vector_to_amplitudes
ERROR pyscf/cc/test/test_eom_rccsd.py::KnownValues::test_vector_to_amplitudes_overwritten
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eaccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eaccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eomee - ValueError: ...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eomee1 - ValueError:...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eomee_ccsd_spin_keep
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_eomsf_ccsd - ValueEr...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ipccsd - ValueError:...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ipccsd_koopmans - Va...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_spatial2spin_eomsf
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomea_matvec - V...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomee_ccsd_diag
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomee_ccsd_matvec
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomee_init_guess
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomip_matvec - V...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_eomsf_ccsd_matvec
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_ucc_update_amps - Va...
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_vector_to_amplitudes_eom_spin_keep
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_vector_to_amplitudes_eomsf
ERROR pyscf/cc/test/test_eom_uccsd.py::KnownValues::test_vector_to_amplitudes_overwritten
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_ERIS - ValueError: not e...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_amplitudes_from_rccsd_or_uccsd
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_frozen - ValueError: not...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_gccsd - ValueError: not ...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_mbpt2 - ValueError: not ...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_rdm_complex - ValueError...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_rdm_real - ValueError: n...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_rdm_real1 - ValueError: ...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_rdm_vs_rccsd - ValueErro...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_rdm_vs_uccsd - ValueErro...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_spin2spatial - ValueErro...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_update_amps - ValueError...
ERROR pyscf/cc/test/test_gccsd.py::KnownValues::test_vector_size - ValueError...
ERROR pyscf/cc/test/test_gccsd_t.py::KnownValues::test_gccsd_t - ValueError: ...
ERROR pyscf/cc/test/test_gccsd_t.py::KnownValues::test_gccsd_t_compare_uccsd_t
ERROR pyscf/cc/test/test_gccsd_t.py::KnownValues::test_gccsd_t_complex - Valu...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_0 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_1 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_2 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_3 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_4 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_5 - ValueError: not ...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_amp_input - ValueErr...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_chkfile - ValueError...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_density_fitting - Va...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_hermi_moments - Valu...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_lambda_assertion - V...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_misc - ValueError: n...
ERROR pyscf/cc/test/test_momgfccsd.py::KnownValues::test_mom_input - ValueErr...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_ERIS - ValueError: not e...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_add_vvvv - ValueError: n...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_amplitudes_to_vector - V...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_ao2mo - ValueError: not ...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_ao_direct - ValueError: ...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_ccsd_t - ValueError: not...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_density_fit_interface - ...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_diagnostic - ValueError:...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_dump_chk - ValueError: n...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_eris_contract_vvvv_t2 - ...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_incore_complete - ValueE...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_iterative_dampling - Val...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_mbpt2 - ValueError: not ...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_no_diis - ValueError: no...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_rccsd_frozen - ValueErro...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_restart - ValueError: no...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_roccsd - ValueError: not...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_update_amps - ValueError...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_vector_size - ValueError...
ERROR pyscf/cc/test/test_rccsd.py::KnownValues::test_vector_to_amplitudes_overwritten
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_ERIS - ValueError: not e...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_add_vvVV - ValueError: n...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_add_vvvv - ValueError: n...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_amplitudes_from_rccsd - ...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_ao2mo - ValueError: not ...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_damping - ValueError: no...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_eris_contract_vvvv_t2 - ...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_h2o_rdm - ValueError: no...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_h4_rdm - ValueError: not...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_mbpt2 - ValueError: not ...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_rdm - ValueError: not en...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_reset - ValueError: not ...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_uccsd_frozen - ValueErro...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_uintermediats - ValueErr...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_update_amps1 - ValueErro...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_update_amps2 - ValueErro...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_vector_size - ValueError...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_vector_to_amplitudes - V...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_vector_to_amplitudes_overwritten
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_with_df_s0 - ValueError:...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_with_df_s2 - ValueError:...
ERROR pyscf/cc/test/test_uccsd.py::KnownValues::test_zero_beta_electrons - Va...
ERROR pyscf/cc/test/test_uccsd_t.py::KnownValues::test_uccsd_t - ValueError: ...
ERROR pyscf/cc/test/test_uccsd_t.py::KnownValues::test_uccsd_t_complex - Valu...
ERROR pyscf/cc/test/test_uccsd_t.py::KnownValues::test_uccsd_t_rdm - ValueErr...
ERROR pyscf/mcpdft/test/test_mspdft.py::KnownValues::test_diabatize - ValueEr...
ERROR pyscf/mcpdft/test/test_mspdft.py::KnownValues::test_final_adiabats - Va...
ERROR pyscf/mcpdft/test/test_mspdft.py::KnownValues::test_intermediate_diabats
ERROR pyscf/mcpdft/test/test_mspdft.py::KnownValues::test_reference_adiabats
ERROR pyscf/pbc/cc/test/test_eom_kgccsd.py::KnownValues::test_n3_diffuse - Va...
ERROR pyscf/pbc/cc/test/test_eom_kgccsd.py::KnownValues::test_n3_diffuse_Ta
ERROR pyscf/pbc/cc/test/test_eom_kgccsd.py::KnownValues::test_n3_diffuse_frozen
ERROR pyscf/pbc/cc/test/test_eom_kgccsd.py::KnownValues::test_n3_diffuse_star
ERROR pyscf/pbc/cc/test/test_kccsd_ksymm.py::KnownValues::test_krccsd_ksym - ...
ERROR pyscf/pbc/cc/test/test_kccsd_ksymm.py::KnownValues::test_vs_krccsd - Va...
ERROR pyscf/pbc/mp/test/test_ksym.py::KnownValues::test_kmp2 - ValueError: no...
ERROR pyscf/pbc/mp/test/test_ksym.py::KnownValues::test_rdm1 - ValueError: no...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_convert_from - V...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_get_rho - ValueE...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_init_guess_from_chkfile
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kghf - ValueErro...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_khf_newton - Val...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_krhf_df - ValueE...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_krhf_gamma_center
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_krhf_monkhorst
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_krhf_symorb - Va...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kuhf_df - ValueE...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kuhf_gamma_center
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kuhf_monkhorst
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kuhf_newton - Va...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_kuhf_smearing - ...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_to_khf - ValueEr...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_to_khf_with_chkfile
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_to_rhf - ValueEr...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_to_uhf - ValueEr...
ERROR pyscf/pbc/scf/test/test_khf_ksym.py::KnownValues::test_transform_fock
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_ab_b3lyp - ValueError...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_ab_hf - ValueError: n...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_ab_lda - ValueError: ...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_ab_mgga - ValueError:...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_analyze - ValueError:...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_dRPA - ValueError: no...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_dTDA - ValueError: no...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_init - ValueError: no...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_nohbrid_b88p86 - Valu...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_nohbrid_lda - ValueEr...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_nto - ValueError: not...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_reset - ValueError: n...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_scanner - ValueError:...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_b3lyp_triplet - V...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_b3lypg - ValueErr...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_lda - ValueError:...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_lda_triplet - Val...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_m06l_singlet - Va...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_rsh - ValueError:...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tda_with_wfnsym - Val...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_b3lyp - ValueEr...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_b88p86 - ValueE...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_b88p86_triplet
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_camb3lyp - Valu...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_hse06 - ValueEr...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_lda - ValueErro...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tddft_with_wfnsym - V...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_tdhf_with_wfnsym - Va...
ERROR pyscf/tdscf/test/test_tdrks.py::KnownValues::test_transition_multipoles
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_ab_b3lyp - ValueError...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_ab_hf - ValueError: n...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_ab_lda - ValueError: ...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_ab_mgga - ValueError:...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_analyze - ValueError:...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_init - ValueError: no...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_nohybrid_b88p86 - Val...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_nohybrid_lda - ValueE...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_nto - ValueError: not...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tda_b3lyp - ValueErro...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tda_lda - ValueError:...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tda_m06l - ValueError...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tda_rsh - ValueError:...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tda_with_wfnsym - Val...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tddft_b3lyp - ValueEr...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tddft_b88p86 - ValueE...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tddft_camb3lyp - Valu...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tddft_lda - ValueErro...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tddft_with_wfnsym - V...
ERROR pyscf/tdscf/test/test_tduks.py::KnownValues::test_tdhf_with_wfnsym - Va...
= 589 failed, 2071 passed, 58 skipped, 251 deselected, 133163 warnings, 267 errors in 1172.43s (0:19:32) =
There are 0 leftover temporary files
error: Bad exit status from /var/tmp/rpm-tmp.dgM6Qn (%check)
    Bad exit status from /var/tmp/rpm-tmp.dgM6Qn (%check)

RPM build errors:
Finish: rpmbuild python-pyscf-2.11.0-2.fc44.src.rpm
Finish: build phase for python-pyscf-2.11.0-2.fc44.src.rpm
INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan
INFO: /var/lib/mock/fedora-43-aarch64-1768641411.012166/root/var/log/dnf5.log
INFO: chroot_scan: creating tarball /var/lib/copr-rpmbuild/results/chroot_scan.tar.gz
/bin/tar: Removing leading `/' from member names
ERROR: Exception(/var/lib/copr-rpmbuild/results/python-pyscf-2.11.0-2.fc44.src.rpm) Config(fedora-43-aarch64) 20 minutes 41 seconds
INFO: Results and/or logs in: /var/lib/copr-rpmbuild/results
INFO: Cleaning up build root ('cleanup_on_failure=True')
Start: clean chroot
INFO: unmounting tmpfs.
Finish: clean chroot
ERROR: Command failed: 
 # /usr/bin/systemd-nspawn -q -M 2e6d45c7d0094a44af6076e4b8511ec4 -D /var/lib/mock/fedora-43-aarch64-1768641411.012166/root -a -u mockbuild --capability=cap_ipc_lock --capability=cap_ipc_lock --bind=/tmp/mock-resolv.ge4rfket:/etc/resolv.conf --bind=/dev/btrfs-control --bind=/dev/mapper/control --bind=/dev/fuse --bind=/dev/loop-control --bind=/dev/loop0 --bind=/dev/loop1 --bind=/dev/loop2 --bind=/dev/loop3 --bind=/dev/loop4 --bind=/dev/loop5 --bind=/dev/loop6 --bind=/dev/loop7 --bind=/dev/loop8 --bind=/dev/loop9 --bind=/dev/loop10 --bind=/dev/loop11 --console=pipe --setenv=TERM=vt100 --setenv=SHELL=/bin/bash --setenv=HOME=/builddir --setenv=HOSTNAME=mock --setenv=PATH=/usr/bin:/bin:/usr/sbin:/sbin '--setenv=PROMPT_COMMAND=printf "\033]0;<mock-chroot>\007"' '--setenv=PS1=<mock-chroot> \s-\v\$ ' --setenv=LANG=C.UTF-8 --resolv-conf=off bash --login -c '/usr/bin/rpmbuild -bb  --target aarch64 --nodeps /builddir/build/originals/python-pyscf.spec'

Copr build error: Build failed