Warning: Permanently added '100.31.186.9' (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/11121183-fedora-rawhide-x86_64 --chroot fedora-rawhide-x86_64 Version: 1.10 PID: 42005 Logging PID: 42007 Task: {'allow_user_ssh': False, 'appstream': False, 'background': True, 'build_id': 11121183, 'buildroot_pkgs': [], 'chroot': 'fedora-rawhide-x86_64', 'enable_net': False, 'fedora_review': False, 'git_hash': '1d3bc5832c7c8defeb5603306e2ece01f549b4f5', 'git_repo': 'https://copr-dist-git.fedorainfracloud.org/git/@python/python-iniconfig_rawhide/python-pyscf', 'isolation': 'default', 'memory_reqs': 2048, 'package_name': 'python-pyscf', 'package_version': '2.14.0-2', 'project_dirname': 'python-iniconfig_rawhide', 'project_name': 'python-iniconfig_rawhide', 'project_owner': '@python', 'repo_priority': None, 'repos': [{'baseurl': 'https://download.copr.fedorainfracloud.org/results/@python/python-iniconfig_rawhide/fedora-rawhide-x86_64/', 'id': 'copr_base', 'name': 'Copr repository', 'priority': None, 'repo_gpgcheck': False}], 'sandbox': '@python/python-iniconfig_rawhide--lbalhar', 'source_json': {}, 'source_type': None, 'ssh_public_keys': None, 'storage': 1, 'submitter': 'lbalhar', 'tags': [], 'task_id': '11121183-fedora-rawhide-x86_64', 'timeout': 18000, 'uses_devel_repo': False, 'with_opts': [], 'without_opts': []} Running: git clone https://copr-dist-git.fedorainfracloud.org/git/@python/python-iniconfig_rawhide/python-pyscf /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf --depth 500 --no-single-branch --recursive cmd: ['git', 'clone', 'https://copr-dist-git.fedorainfracloud.org/git/@python/python-iniconfig_rawhide/python-pyscf', '/var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf', '--depth', '500', '--no-single-branch', '--recursive'] cwd: . rc: 0 stdout: stderr: Cloning into '/var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf'... Running: git checkout 1d3bc5832c7c8defeb5603306e2ece01f549b4f5 -- cmd: ['git', 'checkout', '1d3bc5832c7c8defeb5603306e2ece01f549b4f5', '--'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf rc: 0 stdout: stderr: Note: switching to '1d3bc5832c7c8defeb5603306e2ece01f549b4f5'. 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 Or undo this operation with: git switch - Turn off this advice by setting config variable advice.detachedHead to false HEAD is now at 1d3bc58 automatic import of python-pyscf Running: dist-git-client sources cmd: ['dist-git-client', 'sources'] cwd: /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/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-2.14.0.tar.gz INFO: Reading stdout from command: curl --help all INFO: Calling: curl -H Pragma: -H 'Accept-Encoding: identity' -o pyscf-2.14.0.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/@python/python-iniconfig_rawhide/python-pyscf/pyscf-2.14.0.tar.gz/md5/e2420276b989f2d57f684e54a815bd6f/pyscf-2.14.0.tar.gz % Total % Received % Xferd Average Speed Time Time Time Current Dload Upload Total Spent Left Speed 100 12.39M 100 12.39M 0 0 409.4M 0 0 INFO: Reading stdout from command: md5sum pyscf-2.14.0.tar.gz tail: /var/lib/copr-rpmbuild/main.log: file truncated Running (timeout=18000): unbuffer mock --spec /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf/python-pyscf.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1791979941.897653 -r /var/lib/copr-rpmbuild/results/configs/child.cfg INFO: mock.py version 6.9 starting (python version = 3.14.5, NVR = mock-6.9-1.fc44), args: /usr/libexec/mock/mock --spec /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf/python-pyscf.spec --sources /var/lib/copr-rpmbuild/workspace/workdir-3t2ozjui/python-pyscf --resultdir /var/lib/copr-rpmbuild/results --uniqueext 1791979941.897653 -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-3t2ozjui/python-pyscf/python-pyscf.spec) Config(fedora-rawhide-x86_64) Start: clean chroot Finish: clean chroot Mock Version: 6.9 INFO: Mock Version: 6.9 Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1791979941.897653/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:rawhide INFO: Pulling image: registry.fedoraproject.org/fedora:rawhide INFO: Tagging container image as mock-bootstrap-fd35cb79-8ae5-4202-ada7-a82b3d608739 INFO: Checking that e31698a7ca946e9c9926ddfdfb7fa740c646358f46bf2af6216e35b3e5e33808 image matches host's architecture INFO: Copy content of container e31698a7ca946e9c9926ddfdfb7fa740c646358f46bf2af6216e35b3e5e33808 to /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1791979941.897653/root INFO: mounting e31698a7ca946e9c9926ddfdfb7fa740c646358f46bf2af6216e35b3e5e33808 with podman image mount INFO: image e31698a7ca946e9c9926ddfdfb7fa740c646358f46bf2af6216e35b3e5e33808 as /var/lib/containers/storage/overlay/d863205d7ebfc6405e32b4ef20d23230e32818032120aa0337b9b25c62e307a1/merged INFO: umounting image e31698a7ca946e9c9926ddfdfb7fa740c646358f46bf2af6216e35b3e5e33808 (/var/lib/containers/storage/overlay/d863205d7ebfc6405e32b4ef20d23230e32818032120aa0337b9b25c62e307a1/merged) with podman image umount INFO: Removing image mock-bootstrap-fd35cb79-8ae5-4202-ada7-a82b3d608739 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-rawhide-x86_64-1791979941.897653/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-6.1.0-1.fc46.x86_64 rpm-sequoia-1.10.3-1.fc46.x86_64 dnf5-5.4.6.0-1.fc46.x86_64 dnf5-plugins-5.4.6.0-1.fc46.x86_64 Start: installing minimal buildroot with dnf5 Updating and loading repositories: fedora 100% | 66.2 KiB/s | 56.1 KiB | 00m01s >>> Curl error (56): Failure when receiving data from the peer for https://mirrors.fedoraproject.org/metalink?repo=rawhide&arch=x86_64 [Recv failure: Connection reset by peer] - https://mirrors.fedoraproject.org/metalink?repo=rawhide&arch=x86_64 >>> Curl error (56): Failure when receiving data from the peer for https://mirrors.fedoraproject.org/metalink?repo=rawhide&arch=x86_64 [Recv failure: Connection reset by peer] - https://mirrors.fedoraproject.org/metalink?repo=rawhide&arch=x86_64 Copr repository 100% | 8.3 KiB/s | 1.5 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing group/module packages: bash x86_64 0:5.3.20-1.fc46 fedora 8.5 MiB bzip2 x86_64 0:1.0.8-24.fc45 fedora 95.0 KiB coreutils x86_64 0:9.12-1.fc46 fedora 6.3 MiB cpio x86_64 0:2.15-10.fc45 fedora 1.1 MiB diffutils x86_64 0:3.12-6.fc45 fedora 1.6 MiB fedora-release-common noarch 0:46-0.1 fedora 4.6 KiB findutils x86_64 1:4.11.0-2.fc45 fedora 1.9 MiB gawk x86_64 0:5.4.1-1.fc45 fedora 2.2 MiB glibc-minimal-langpack x86_64 0:2.44.9000-5.fc46 fedora 0.0 B grep x86_64 0:3.12-4.fc45 fedora 1.0 MiB gzip x86_64 0:1.15-1.fc46 fedora 445.2 KiB info x86_64 0:7.3-3.fc45 fedora 372.4 KiB patch x86_64 0:2.8-6.fc46 fedora 226.6 KiB redhat-rpm-config noarch 0:345-4.fc46 fedora 184.2 KiB rpm-build x86_64 0:6.1.0-1.fc46 fedora 312.1 KiB sed x86_64 0:4.10-2.fc45 fedora 866.5 KiB shadow-utils x86_64 2:4.20.0-1.fc45 fedora 3.9 MiB tar x86_64 2:1.35-9.fc45 fedora 3.0 MiB unzip x86_64 0:6.0-71.fc45 fedora 441.8 KiB util-linux x86_64 0:2.42.4-2.fc46 fedora 3.7 MiB which x86_64 0:2.25-2.fc45 fedora 83.6 KiB xz x86_64 1:5.8.4-1.fc46 fedora 1.4 MiB Installing dependencies: R-srpm-macros noarch 0:1.3.7-3.fc45 fedora 3.5 KiB add-determinism x86_64 0:0.7.3-3.fc45 fedora 2.2 MiB alternatives x86_64 0:1.33-6.fc45 fedora 62.1 KiB ansible-srpm-macros noarch 0:1-22.fc45 fedora 35.7 KiB audit-libs x86_64 0:4.2.1-2.fc45 fedora 390.5 KiB binutils x86_64 0:2.47.50-15.fc46 fedora 24.5 MiB build-reproducibility-srpm-macros noarch 0:0.7.3-3.fc45 fedora 1.2 KiB bzip2-libs x86_64 0:1.0.8-24.fc45 fedora 80.5 KiB ca-certificates noarch 0:2026.2.90_v9.0.317-1.fc46 fedora 2.6 MiB cmake-srpm-macros noarch 0:4.3.0-5.fc45 fedora 524.0 B coreutils-common x86_64 0:9.12-1.fc46 fedora 11.5 MiB crypto-policies noarch 0:20260812-1.git359ab16.fc46 copr_base 134.6 KiB curl x86_64 0:8.23.0~rc3-1.fc46 fedora 486.1 KiB cyrus-sasl-lib x86_64 0:2.1.28-37.fc45 fedora 2.3 MiB debugedit x86_64 0:5.3-3.fc45 fedora 220.8 KiB dwz x86_64 0:0.17-3.fc45 fedora 291.1 KiB ed x86_64 0:1.22.6-1.fc46 fedora 150.9 KiB efi-srpm-macros noarch 0:6-9.fc45 fedora 40.3 KiB elfutils x86_64 0:0.196-1.fc46 fedora 3.2 MiB elfutils-debuginfod-client x86_64 0:0.196-1.fc46 fedora 79.9 KiB elfutils-libelf x86_64 0:0.196-1.fc46 fedora 1.4 MiB elfutils-libs x86_64 0:0.196-1.fc46 fedora 719.6 KiB erlang-srpm-macros noarch 0:0.4.0-1.fc46 fedora 2.0 KiB fedora-gpg-keys noarch 0:46-0.3 fedora 130.3 KiB fedora-release noarch 0:46-0.1 fedora 0.0 B fedora-release-identity-basic noarch 0:46-0.1 fedora 664.0 B fedora-repos noarch 0:46-0.3 fedora 4.9 KiB fedora-repos-rawhide noarch 0:46-0.3 fedora 2.2 KiB file x86_64 0:5.48-3.fc46 fedora 101.9 KiB file-libs x86_64 0:5.48-3.fc46 fedora 12.3 MiB filesystem x86_64 0:3.18-59.fc45 fedora 112.0 B filesystem-srpm-macros noarch 0:3.18-59.fc45 fedora 38.2 KiB fips-provider x86_64 0:1.5.3-1.fc46 fedora 4.8 MiB fonts-srpm-macros noarch 1:5.0.0-4.fc45 fedora 55.8 KiB forge-srpm-macros noarch 0:0.4.0-5.fc46 copr_base 38.9 KiB fpc-srpm-macros noarch 0:1.3-17.fc45 fedora 144.0 B gap-srpm-macros noarch 0:2-3.fc45 fedora 2.1 KiB gdb-minimal x86_64 0:17.2-6.fc46 fedora 14.2 MiB gdbm-libs x86_64 1:1.26-1.fc46 fedora 134.2 KiB ghc-srpm-macros noarch 0:1.10-2.fc45 fedora 792.0 B glibc x86_64 0:2.44.9000-5.fc46 fedora 7.2 MiB glibc-common x86_64 0:2.44.9000-5.fc46 fedora 1.0 MiB glibc-gconv-extra x86_64 0:2.44.9000-5.fc46 fedora 7.7 MiB gmp x86_64 1:6.3.0-6.fc45 fedora 815.2 KiB gnat-srpm-macros noarch 0:7-3.fc45 fedora 1.0 KiB gnome-srpm-macros noarch 0:1.0-2.fc45 fedora 3.5 KiB gnulib-l10n noarch 0:20241231-4.fc45 fedora 655.0 KiB gnupg2 x86_64 0:2.4.9-18.fc45 fedora 6.5 MiB gnupg2-dirmngr x86_64 0:2.4.9-18.fc45 fedora 630.1 KiB gnupg2-gpg-agent x86_64 0:2.4.9-18.fc45 fedora 678.8 KiB gnupg2-gpgconf x86_64 0:2.4.9-18.fc45 fedora 253.8 KiB gnupg2-keyboxd x86_64 0:2.4.9-18.fc45 fedora 201.3 KiB gnupg2-verify x86_64 0:2.4.9-18.fc45 fedora 356.3 KiB gnutls x86_64 0:3.8.13-5.fc46 fedora 3.8 MiB go-srpm-macros noarch 0:3.8.0-4.fc46 copr_base 61.9 KiB gpgverify noarch 0:2.2-5.fc45 fedora 8.7 KiB ima-evm-utils-libs x86_64 0:1.6.2-12.fc45 fedora 56.6 KiB jansson x86_64 0:2.14-5.fc45 fedora 89.0 KiB java-srpm-macros noarch 0:1-9.fc45 fedora 870.0 B json-c x86_64 0:0.18-9.fc45 fedora 82.7 KiB kernel-srpm-macros noarch 0:1.0-30.fc45 fedora 1.9 KiB keyutils-libs x86_64 0:1.6.3-8.fc45 fedora 54.2 KiB krb5-libs x86_64 0:1.22.2-9.fc45 fedora 2.4 MiB libacl x86_64 0:2.4.0-2.fc45 fedora 43.9 KiB libarchive x86_64 0:3.8.9-2.fc46 fedora 1.0 MiB libassuan x86_64 0:2.5.7-6.fc45 fedora 163.9 KiB libattr x86_64 0:2.6.0-2.fc45 fedora 24.3 KiB libblkid x86_64 0:2.42.4-2.fc46 fedora 282.3 KiB libbrotli x86_64 0:1.2.0-6.fc45 fedora 865.0 KiB libcap x86_64 0:2.78-2.fc45 fedora 208.2 KiB libcap-ng x86_64 0:0.9.6-1.fc46 fedora 68.8 KiB libcbor x86_64 0:0.14.0-3.fc45 fedora 83.5 KiB libcom_err x86_64 0:1.47.4-2.fc45 fedora 63.0 KiB libcurl x86_64 0:8.23.0~rc3-1.fc46 fedora 1.1 MiB libeconf x86_64 0:0.7.9-4.fc45 fedora 64.8 KiB libevent x86_64 0:2.1.13-1.fc46 fedora 980.7 KiB libfdisk x86_64 0:2.42.4-2.fc46 fedora 392.3 KiB libffi x86_64 0:3.8.0-1.fc46 fedora 95.5 KiB libfido2 x86_64 0:1.17.0-6.fc46 fedora 256.5 KiB libfsverity x86_64 0:1.7-4.fc45 fedora 24.4 KiB libgcc x86_64 0:16.2.1-2.fc46.1 fedora 270.7 KiB libgcrypt x86_64 0:1.12.4-1.fc46 fedora 1.7 MiB libgomp x86_64 0:16.2.1-2.fc46.1 fedora 577.5 KiB libgpg-error x86_64 0:1.61-2.fc45 fedora 953.9 KiB libidn2 x86_64 0:2.3.8-4.fc45 fedora 556.4 KiB libksba x86_64 0:1.8.1-1.fc46 fedora 431.9 KiB liblastlog2 x86_64 0:2.42.4-2.fc46 fedora 37.6 KiB libmount x86_64 0:2.42.4-2.fc46 fedora 408.9 KiB libnghttp2 x86_64 0:1.69.0-6.fc46 fedora 166.1 KiB libnghttp3 x86_64 0:1.18.0-1.fc45 fedora 163.4 KiB libpfm x86_64 0:4.13.0-23.fc45 fedora 1.7 MiB libpkgconf x86_64 0:2.5.1-2.fc45 fedora 90.1 KiB libpsl x86_64 0:0.23.3-1.fc46 fedora 80.4 KiB libselinux x86_64 0:3.11-5.fc46 fedora 205.2 KiB libselinux-utils x86_64 0:3.11-5.fc46 fedora 306.0 KiB libsemanage x86_64 0:3.11-4.fc46 fedora 320.6 KiB libsepol x86_64 0:3.11-2.fc45 fedora 866.1 KiB libsmartcols x86_64 0:2.42.4-2.fc46 fedora 188.5 KiB libssh x86_64 0:0.12.2-1.fc45 fedora 725.7 KiB libssh-config noarch 0:0.12.2-1.fc45 fedora 277.0 B libstdc++ x86_64 0:16.2.1-2.fc46.1 fedora 3.1 MiB libtasn1 x86_64 0:4.21.0-2.fc45 fedora 176.6 KiB libtool-ltdl x86_64 0:2.6.2-1.fc46 fedora 70.0 KiB libunistring x86_64 0:1.1-12.fc45 fedora 1.7 MiB libusb1 x86_64 0:1.0.30-2.fc45 fedora 180.1 KiB libuuid x86_64 0:2.42.4-2.fc46 fedora 37.2 KiB libverto x86_64 0:0.3.2-13.fc45 fedora 25.3 KiB libxcrypt x86_64 0:4.5.2-4.fc45 fedora 293.2 KiB libxml2 x86_64 0:2.15.4-1.fc46 fedora 1.7 MiB libzstd x86_64 0:1.5.7-6.fc45 fedora 956.1 KiB linkdupes x86_64 0:0.7.3-3.fc45 fedora 782.1 KiB lua-libs x86_64 0:5.5.1-2.fc46 fedora 298.0 KiB lua-srpm-macros noarch 0:1-18.fc45 fedora 1.3 KiB lz4-libs x86_64 0:1.10.0-5.fc45 fedora 165.3 KiB meson-srpm-macros noarch 0:1.12.1-2.fc46 fedora 1.7 KiB mpfr x86_64 0:4.2.2-4.fc45 fedora 849.2 KiB ncurses-base noarch 0:6.6-3.fc45 fedora 329.7 KiB ncurses-libs x86_64 0:6.6-3.fc45 fedora 969.1 KiB nettle x86_64 0:4.0-5.fc45 fedora 801.9 KiB ngtcp2 x86_64 0:1.22.1-3.fc45 fedora 334.3 KiB ngtcp2-crypto-ossl x86_64 0:1.22.1-3.fc45 fedora 51.6 KiB npth x86_64 0:1.8-5.fc45 fedora 49.5 KiB ocaml-srpm-macros noarch 0:11-4.fc45 fedora 1.9 KiB openblas-srpm-macros noarch 0:2-23.fc46 fedora 124.0 B openldap x86_64 0:2.6.15-1.fc46 fedora 683.4 KiB openssl-libs x86_64 1:4.0.3-1.fc46 fedora 6.7 MiB p11-kit x86_64 0:0.26.5-1.fc45 fedora 2.6 MiB p11-kit-trust x86_64 0:0.26.5-1.fc45 fedora 478.4 KiB package-notes-srpm-macros noarch 0:0.20-2.fc45 fedora 1.6 KiB pam-libs x86_64 0:1.7.2-4.fc45 fedora 134.5 KiB pcre2 x86_64 0:10.47-1.fc45.2 fedora 718.5 KiB pcre2-syntax noarch 0:10.47-1.fc45.2 fedora 281.9 KiB perl-srpm-macros noarch 0:1-65.fc45 fedora 861.0 B pkgconf x86_64 0:2.5.1-2.fc45 fedora 92.7 KiB pkgconf-m4 noarch 0:2.5.1-2.fc45 fedora 14.3 KiB pkgconf-pkg-config x86_64 0:2.5.1-2.fc45 fedora 989.0 B policycoreutils x86_64 0:3.11-2.fc45 fedora 892.9 KiB popt x86_64 0:1.19-11.fc45 fedora 136.7 KiB publicsuffix-list-dafsa noarch 0:20260624-2.fc45 fedora 71.3 KiB pyproject-srpm-macros noarch 0:1.24.0-1.fc46 copr_base 3.4 KiB python-srpm-macros noarch 0:3.15-2.fc45 fedora 51.6 KiB qt5-srpm-macros noarch 0:5.15.18-3.fc45 fedora 500.0 B qt6-srpm-macros noarch 0:6.11.2-1.fc46 fedora 472.0 B readline x86_64 0:8.3-7.fc46 fedora 515.6 KiB redhat-systemd-presets noarch 0:102-3.fc45 fedora 1.0 KiB redhat-systemd-presets-common noarch 0:102-3.fc45 fedora 16.9 KiB rpm x86_64 0:6.1.0-1.fc46 fedora 3.1 MiB rpm-build-libs x86_64 0:6.1.0-1.fc46 fedora 288.3 KiB rpm-libs x86_64 0:6.1.0-1.fc46 fedora 1.1 MiB rpm-plugin-selinux x86_64 0:6.1.0-1.fc46 fedora 11.9 KiB rpm-sequoia x86_64 0:1.10.3-1.fc46 fedora 2.4 MiB rpm-sign-libs x86_64 0:6.1.0-1.fc46 fedora 39.6 KiB rust-srpm-macros noarch 0:28.5-2.fc46 copr_base 5.5 KiB selinux-policy noarch 0:45.21-1.fc46 fedora 32.1 KiB selinux-policy-targeted noarch 0:45.21-1.fc46 fedora 19.0 MiB setup noarch 0:2.15.1-2.fc45 fedora 725.6 KiB sqlite-libs x86_64 0:3.53.4-1.fc45 fedora 1.6 MiB systemd-libs x86_64 0:262-3.fc46 fedora 2.8 MiB systemd-standalone-sysusers x86_64 0:262-3.fc46 fedora 981.3 KiB tpm2-tss x86_64 0:4.2.0-1.fc45 fedora 1.7 MiB tree-sitter-srpm-macros noarch 0:0.4.6-2.fc45 fedora 8.6 KiB util-linux-core x86_64 0:2.42.4-2.fc46 fedora 1.5 MiB xxhash-libs x86_64 0:0.8.4-1.fc46 fedora 94.0 KiB xz-libs x86_64 1:5.8.4-1.fc46 fedora 221.7 KiB zig-srpm-macros noarch 0:1-9.fc45 fedora 1.3 KiB zip x86_64 0:3.0-46.fc45 fedora 694.1 KiB zlib-ng-compat x86_64 0:2.3.3-6.fc45 fedora 165.6 KiB zstd x86_64 0:1.5.7-6.fc45 fedora 502.6 KiB Installing groups: Buildsystem building group Transaction Summary: Installing: 190 packages Total size of inbound packages is 72 MiB. Need to download 0 B. After this operation, 230 MiB extra will be used (install 230 MiB, remove 0 B). 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B | 00m00s >>> Already downloaded [170/190] libcurl-0:8.23.0~rc3-1.fc46.x 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [171/190] krb5-libs-0:1.22.2-9.fc45.x86 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [172/190] libbrotli-0:1.2.0-6.fc45.x86_ 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [173/190] libnghttp2-0:1.69.0-6.fc46.x8 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [174/190] libnghttp3-0:1.18.0-1.fc45.x8 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [175/190] libpsl-0:0.23.3-1.fc46.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [176/190] libssh-0:0.12.2-1.fc45.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [177/190] ngtcp2-0:1.22.1-3.fc45.x86_64 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [178/190] ngtcp2-crypto-ossl-0:1.22.1-3 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [179/190] keyutils-libs-0:1.6.3-8.fc45. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [180/190] libcom_err-0:1.47.4-2.fc45.x8 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [181/190] libverto-0:0.3.2-13.fc45.x86_ 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [182/190] publicsuffix-list-dafsa-0:202 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [183/190] libfido2-0:1.17.0-6.fc46.x86_ 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [184/190] libssh-config-0:0.12.2-1.fc45 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [185/190] libcbor-0:0.14.0-3.fc45.x86_6 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [186/190] selinux-policy-targeted-0:45. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [187/190] policycoreutils-0:3.11-2.fc45 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [188/190] selinux-policy-0:45.21-1.fc46 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [189/190] libselinux-utils-0:3.11-5.fc4 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded [190/190] rpm-plugin-selinux-0:6.1.0-1. 100% | 0.0 B/s | 0.0 B | 00m00s >>> Already downloaded -------------------------------------------------------------------------------- [190/190] Total 100% | 0.0 B/s | 0.0 B | 00m00s Running transaction Importing OpenPGP key 0x91211FCE: UserID : "Fedora (46) " Fingerprint: D924B10D3E810DABDD8B56B596E7E91491211FCE From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-46-primary The key was successfully imported. Importing OpenPGP key 0x91211FCE: UserID : "Fedora (46) " Fingerprint: D924B10D3E810DABDD8B56B596E7E91491211FCE From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-46-primary The key was successfully imported. Importing OpenPGP key 0xF577861E: UserID : "Fedora (45) " Fingerprint: 4F50A6114CD5C6976A7F1179655A4B02F577861E From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-45-primary The key was successfully imported. Importing OpenPGP key 0x9488FB64: UserID : "Fedora (47) " Fingerprint: B2E766FA50CA6FA2D5ED06FC09D879E09488FB64 From : file:///usr/share/distribution-gpg-keys/fedora/RPM-GPG-KEY-fedora-47-primary The key was successfully imported. [ 1/192] Verify package files 100% | 652.0 B/s | 190.0 B | 00m00s >>> Running %pretrans scriptlet: filesystem-0:3.18-59.fc45.x86_64 >>> Finished %pretrans scriptlet: filesystem-0:3.18-59.fc45.x86_64 >>> [RPM] /var/lib/mock/fedora-rawhide-x86_64-1791979941.897653/root/var/cache/dnf/copr_base-1e80d7475e76d624/packages/forge-srpm-macros-0.4.0-5.fc46.noarch.rpm: Header OpenPGP V4 RSA/SHA256 signature, key ID 8609ccea89a6ec3c: NOKEY >>> [RPM] failed to open /var/lib/mock/fedora-rawhide-x86_64-1791979941.897653/root/etc/group for id/name lookup: No such file or directory [ 2/192] Prepare transaction 100% | 3.1 KiB/s | 190.0 B | 00m00s [ 3/192] Installing libgcc-0:16.2.1-2. 100% | 133.0 MiB/s | 272.4 KiB | 00m00s [ 4/192] Installing redhat-systemd-pre 100% | 0.0 B/s | 1.5 KiB | 00m00s [ 5/192] Installing redhat-systemd-pre 100% | 0.0 B/s | 18.1 KiB | 00m00s [ 6/192] Installing libssh-config-0:0. 100% | 0.0 B/s | 816.0 B | 00m00s [ 7/192] Installing publicsuffix-list- 100% | 0.0 B/s | 72.0 KiB | 00m00s [ 8/192] Installing fedora-release-ide 100% | 0.0 B/s | 920.0 B | 00m00s [ 9/192] Installing fedora-repos-rawhi 100% | 0.0 B/s | 2.5 KiB | 00m00s [ 10/192] Installing fedora-gpg-keys-0: 100% | 44.4 MiB/s | 181.7 KiB | 00m00s [ 11/192] Installing fedora-repos-0:46- 100% | 0.0 B/s | 5.9 KiB | 00m00s [ 12/192] Installing fedora-release-com 100% | 7.8 MiB/s | 8.0 KiB | 00m00s [ 13/192] Installing fedora-release-0:4 100% | 17.3 KiB/s | 124.0 B | 00m00s >>> Running sysusers scriptlet: setup-0:2.15.1-2.fc45.noarch >>> Finished sysusers scriptlet: setup-0:2.15.1-2.fc45.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. >>> [ 14/192] Installing setup-0:2.15.1-2.f 100% | 37.6 MiB/s | 731.3 KiB | 00m00s >>> [RPM] /etc/hosts created as /etc/hosts.rpmnew [ 15/192] Installing filesystem-0:3.18- 100% | 2.5 MiB/s | 253.6 KiB | 00m00s [ 16/192] Installing rust-srpm-macros-0 100% | 0.0 B/s | 6.4 KiB | 00m00s [ 17/192] Installing pkgconf-m4-0:2.5.1 100% | 0.0 B/s | 14.7 KiB | 00m00s [ 18/192] Installing pcre2-syntax-0:10. 100% | 277.7 MiB/s | 284.3 KiB | 00m00s [ 19/192] Installing gnulib-l10n-0:2024 100% | 215.5 MiB/s | 661.9 KiB | 00m00s [ 20/192] Installing coreutils-common-0 100% | 385.4 MiB/s | 11.6 MiB | 00m00s [ 21/192] Installing ncurses-base-0:6.6 100% | 86.7 MiB/s | 355.3 KiB | 00m00s [ 22/192] Installing bash-0:5.3.20-1.fc 100% | 229.0 MiB/s | 8.5 MiB | 00m00s [ 23/192] Installing glibc-common-0:2.4 100% | 45.0 MiB/s | 1.0 MiB | 00m00s [ 24/192] Installing glibc-gconv-extra- 100% | 288.4 MiB/s | 7.8 MiB | 00m00s [ 25/192] Installing glibc-0:2.44.9000- 100% | 167.0 MiB/s | 7.2 MiB | 00m00s [ 26/192] Installing ncurses-libs-0:6.6 100% | 238.0 MiB/s | 974.9 KiB | 00m00s [ 27/192] Installing glibc-minimal-lang 100% | 0.0 B/s | 124.0 B | 00m00s [ 28/192] Installing zlib-ng-compat-0:2 100% | 162.5 MiB/s | 166.4 KiB | 00m00s [ 29/192] Installing bzip2-libs-0:1.0.8 100% | 79.7 MiB/s | 81.6 KiB | 00m00s [ 30/192] Installing libgpg-error-0:1.6 100% | 46.9 MiB/s | 959.7 KiB | 00m00s [ 31/192] Installing readline-0:8.3-7.f 100% | 252.8 MiB/s | 517.7 KiB | 00m00s [ 32/192] Installing libstdc++-0:16.2.1 100% | 385.8 MiB/s | 3.1 MiB | 00m00s [ 33/192] Installing libzstd-0:1.5.7-6. 100% | 311.7 MiB/s | 957.4 KiB | 00m00s [ 34/192] Installing elfutils-libelf-0: 100% | 360.7 MiB/s | 1.4 MiB | 00m00s [ 35/192] Installing libassuan-0:2.5.7- 100% | 161.8 MiB/s | 165.7 KiB | 00m00s [ 36/192] Installing libgcrypt-0:1.12.4 100% | 333.2 MiB/s | 1.7 MiB | 00m00s [ 37/192] Installing libacl-0:2.4.0-2.f 100% | 0.0 B/s | 44.7 KiB | 00m00s [ 38/192] Installing gmp-1:6.3.0-6.fc45 100% | 266.1 MiB/s | 817.4 KiB | 00m00s [ 39/192] Installing systemd-libs-0:262 100% | 346.3 MiB/s | 2.8 MiB | 00m00s [ 40/192] Installing libuuid-0:2.42.4-2 100% | 0.0 B/s | 38.2 KiB | 00m00s [ 41/192] Installing popt-0:1.19-11.fc4 100% | 70.0 MiB/s | 143.3 KiB | 00m00s [ 42/192] Installing xz-libs-1:5.8.4-1. 100% | 217.6 MiB/s | 222.8 KiB | 00m00s [ 43/192] Installing sqlite-libs-0:3.53 100% | 323.8 MiB/s | 1.6 MiB | 00m00s [ 44/192] Installing npth-0:1.8-5.fc45. 100% | 0.0 B/s | 50.6 KiB | 00m00s [ 45/192] Installing elfutils-libs-0:0. 100% | 352.2 MiB/s | 721.3 KiB | 00m00s [ 46/192] Installing libblkid-0:2.42.4- 100% | 276.6 MiB/s | 283.3 KiB | 00m00s [ 47/192] Installing libsepol-0:3.11-2. 100% | 282.3 MiB/s | 867.1 KiB | 00m00s [ 48/192] Installing gnupg2-gpgconf-0:2 100% | 13.9 MiB/s | 255.9 KiB | 00m00s [ 49/192] Installing pcre2-0:10.47-1.fc 100% | 351.5 MiB/s | 720.0 KiB | 00m00s [ 50/192] Installing libselinux-0:3.11- 100% | 201.6 MiB/s | 206.4 KiB | 00m00s [ 51/192] Installing grep-0:3.12-4.fc45 100% | 47.7 MiB/s | 1.0 MiB | 00m00s [ 52/192] Installing sed-0:4.10-2.fc45. 100% | 42.7 MiB/s | 874.9 KiB | 00m00s [ 53/192] Installing findutils-1:4.11.0 100% | 89.0 MiB/s | 2.0 MiB | 00m00s [ 54/192] Installing libxcrypt-0:4.5.2- 100% | 289.0 MiB/s | 295.9 KiB | 00m00s [ 55/192] Installing json-c-0:0.18-9.fc 100% | 82.0 MiB/s | 83.9 KiB | 00m00s [ 56/192] Installing libtasn1-0:4.21.0- 100% | 174.3 MiB/s | 178.5 KiB | 00m00s [ 57/192] Installing libunistring-0:1.1 100% | 346.9 MiB/s | 1.7 MiB | 00m00s [ 58/192] Installing libidn2-0:2.3.8-4. 100% | 61.0 MiB/s | 562.6 KiB | 00m00s [ 59/192] Installing crypto-policies-0: 100% | 39.0 MiB/s | 159.9 KiB | 00m00s [ 60/192] Installing xz-1:5.8.4-1.fc46. 100% | 62.0 MiB/s | 1.4 MiB | 00m00s [ 61/192] Installing libmount-0:2.42.4- 100% | 200.2 MiB/s | 410.0 KiB | 00m00s [ 62/192] Installing gnupg2-verify-0:2. 100% | 19.4 MiB/s | 357.7 KiB | 00m00s [ 63/192] Installing mpfr-0:4.2.2-4.fc4 100% | 277.0 MiB/s | 850.9 KiB | 00m00s [ 64/192] Installing gawk-0:5.4.1-1.fc4 100% | 96.9 MiB/s | 2.2 MiB | 00m00s [ 65/192] Installing dwz-0:0.17-3.fc45. 100% | 15.9 MiB/s | 292.5 KiB | 00m00s [ 66/192] Installing libksba-0:1.8.1-1. 100% | 212.1 MiB/s | 434.4 KiB | 00m00s [ 67/192] Installing unzip-0:6.0-71.fc4 100% | 24.2 MiB/s | 445.3 KiB | 00m00s [ 68/192] Installing file-libs-0:5.48-3 100% | 685.8 MiB/s | 12.3 MiB | 00m00s [ 69/192] Installing file-0:5.48-3.fc46 100% | 5.9 MiB/s | 103.4 KiB | 00m00s [ 70/192] Installing diffutils-0:3.12-6 100% | 74.5 MiB/s | 1.6 MiB | 00m00s [ 71/192] Installing libattr-0:2.6.0-2. 100% | 0.0 B/s | 25.2 KiB | 00m00s [ 72/192] Installing libeconf-0:0.7.9-4 100% | 64.9 MiB/s | 66.4 KiB | 00m00s [ 73/192] Installing libcap-ng-0:0.9.6- 100% | 69.0 MiB/s | 70.6 KiB | 00m00s [ 74/192] Installing audit-libs-0:4.2.1 100% | 191.9 MiB/s | 393.1 KiB | 00m00s [ 75/192] Installing pam-libs-0:1.7.2-4 100% | 133.7 MiB/s | 136.9 KiB | 00m00s [ 76/192] Installing libcap-0:2.78-2.fc 100% | 11.6 MiB/s | 213.3 KiB | 00m00s [ 77/192] Installing libsemanage-0:3.11 100% | 314.8 MiB/s | 322.4 KiB | 00m00s [ 78/192] Installing libsmartcols-0:2.4 100% | 185.2 MiB/s | 189.6 KiB | 00m00s [ 79/192] Installing lua-libs-0:5.5.1-2 100% | 292.4 MiB/s | 299.4 KiB | 00m00s [ 80/192] Installing libffi-0:3.8.0-1.f 100% | 94.6 MiB/s | 96.9 KiB | 00m00s [ 81/192] Installing p11-kit-0:0.26.5-1 100% | 105.4 MiB/s | 2.6 MiB | 00m00s [ 82/192] Installing alternatives-0:1.3 100% | 3.7 MiB/s | 63.6 KiB | 00m00s [ 83/192] Installing p11-kit-trust-0:0. 100% | 18.8 MiB/s | 480.1 KiB | 00m00s [ 84/192] Installing ngtcp2-0:1.22.1-3. 100% | 164.0 MiB/s | 335.8 KiB | 00m00s [ 85/192] Installing util-linux-core-0: 100% | 65.7 MiB/s | 1.5 MiB | 00m00s [ 86/192] Installing liblastlog2-0:2.42 100% | 7.8 MiB/s | 39.8 KiB | 00m00s [ 87/192] Installing zip-0:3.0-46.fc45. 100% | 34.1 MiB/s | 698.0 KiB | 00m00s [ 88/192] Installing gnupg2-keyboxd-0:2 100% | 39.6 MiB/s | 202.5 KiB | 00m00s [ 89/192] Installing libpsl-0:0.23.3-1. 100% | 79.6 MiB/s | 81.5 KiB | 00m00s [ 90/192] Installing tar-2:1.35-9.fc45. 100% | 114.4 MiB/s | 3.0 MiB | 00m00s [ 91/192] Installing linkdupes-0:0.7.3- 100% | 40.3 MiB/s | 783.5 KiB | 00m00s [ 92/192] Installing libselinux-utils-0 100% | 16.5 MiB/s | 320.4 KiB | 00m00s [ 93/192] Installing libfdisk-0:2.42.4- 100% | 384.0 MiB/s | 393.2 KiB | 00m00s [ 94/192] Installing fips-provider-0:1. 100% | 402.4 MiB/s | 4.8 MiB | 00m00s [ 95/192] Installing openssl-libs-1:4.0 100% | 372.2 MiB/s | 6.7 MiB | 00m00s [ 96/192] Installing coreutils-0:9.12-1 100% | 162.9 MiB/s | 6.4 MiB | 00m00s [ 97/192] Installing ca-certificates-0: 100% | 2.2 MiB/s | 2.5 MiB | 00m01s [ 98/192] Installing gzip-0:1.15-1.fc46 100% | 21.0 MiB/s | 450.7 KiB | 00m00s [ 99/192] Installing util-linux-0:2.42. 100% | 91.6 MiB/s | 3.8 MiB | 00m00s [100/192] Installing policycoreutils-0: 100% | 30.0 MiB/s | 921.4 KiB | 00m00s [101/192] Installing selinux-policy-0:4 100% | 1.9 MiB/s | 34.5 KiB | 00m00s [102/192] Installing selinux-policy-tar 100% | 204.7 MiB/s | 15.2 MiB | 00m00s [103/192] Installing rpm-sequoia-0:1.10 100% | 305.9 MiB/s | 2.4 MiB | 00m00s [104/192] Installing libfsverity-0:1.7- 100% | 0.0 B/s | 25.4 KiB | 00m00s [105/192] Installing libevent-0:2.1.13- 100% | 320.5 MiB/s | 984.5 KiB | 00m00s [106/192] Installing ngtcp2-crypto-ossl 100% | 0.0 B/s | 52.5 KiB | 00m00s [107/192] Installing libusb1-0:1.0.30-2 100% | 14.8 MiB/s | 181.8 KiB | 00m00s >>> Running sysusers scriptlet: tpm2-tss-0:4.2.0-1.fc45.x86_64 >>> Finished sysusers scriptlet: tpm2-tss-0:4.2.0-1.fc45.x86_64 >>> Scriptlet output: >>> Creating group 'tss' with GID 59. >>> Creating user 'tss' (Account used for TPM access) with UID 59 and GID 59. >>> [108/192] Installing tpm2-tss-0:4.2.0-1 100% | 277.9 MiB/s | 1.7 MiB | 00m00s [109/192] Installing ima-evm-utils-libs 100% | 56.5 MiB/s | 57.9 KiB | 00m00s [110/192] Installing gnupg2-gpg-agent-0 100% | 25.6 MiB/s | 682.8 KiB | 00m00s [111/192] Installing nettle-0:4.0-5.fc4 100% | 262.0 MiB/s | 805.0 KiB | 00m00s [112/192] Installing gnutls-0:3.8.13-5. 100% | 348.9 MiB/s | 3.8 MiB | 00m00s [113/192] Installing zstd-0:1.5.7-6.fc4 100% | 24.7 MiB/s | 506.1 KiB | 00m00s [114/192] Installing libxml2-0:2.15.4-1 100% | 75.2 MiB/s | 1.7 MiB | 00m00s [115/192] Installing bzip2-0:1.0.8-24.f 100% | 5.4 MiB/s | 99.5 KiB | 00m00s [116/192] Installing add-determinism-0: 100% | 93.9 MiB/s | 2.2 MiB | 00m00s [117/192] Installing build-reproducibil 100% | 0.0 B/s | 1.5 KiB | 00m00s [118/192] Installing cpio-0:2.15-10.fc4 100% | 52.5 MiB/s | 1.1 MiB | 00m00s [119/192] Installing ed-0:1.22.6-1.fc46 100% | 8.3 MiB/s | 153.2 KiB | 00m00s [120/192] Installing patch-0:2.8-6.fc46 100% | 12.4 MiB/s | 228.1 KiB | 00m00s [121/192] Installing libpfm-0:4.13.0-23 100% | 432.1 MiB/s | 1.7 MiB | 00m00s [122/192] Installing lz4-libs-0:1.10.0- 100% | 162.5 MiB/s | 166.4 KiB | 00m00s [123/192] Installing libarchive-0:3.8.9 100% | 327.4 MiB/s | 1.0 MiB | 00m00s [124/192] Installing libgomp-0:16.2.1-2 100% | 282.7 MiB/s | 578.9 KiB | 00m00s [125/192] Installing libtool-ltdl-0:2.6 100% | 69.5 MiB/s | 71.1 KiB | 00m00s [126/192] Installing gdbm-libs-1:1.26-1 100% | 132.7 MiB/s | 135.9 KiB | 00m00s [127/192] Installing cyrus-sasl-lib-0:2 100% | 101.7 MiB/s | 2.3 MiB | 00m00s [128/192] Installing openldap-0:2.6.15- 100% | 223.7 MiB/s | 687.2 KiB | 00m00s [129/192] Installing gnupg2-dirmngr-0:2 100% | 24.7 MiB/s | 632.8 KiB | 00m00s [130/192] Installing gnupg2-0:2.4.9-18. 100% | 185.7 MiB/s | 6.5 MiB | 00m00s [131/192] Installing gpgverify-0:2.2-5. 100% | 0.0 B/s | 9.4 KiB | 00m00s [132/192] Installing jansson-0:2.14-5.f 100% | 88.2 MiB/s | 90.3 KiB | 00m00s [133/192] Installing libpkgconf-0:2.5.1 100% | 89.1 MiB/s | 91.3 KiB | 00m00s [134/192] Installing pkgconf-0:2.5.1-2. 100% | 5.2 MiB/s | 95.2 KiB | 00m00s [135/192] Installing pkgconf-pkg-config 100% | 104.3 KiB/s | 1.8 KiB | 00m00s [136/192] Installing systemd-standalone 100% | 47.9 MiB/s | 981.8 KiB | 00m00s [137/192] Installing rpm-libs-0:6.1.0-1 100% | 274.8 MiB/s | 1.1 MiB | 00m00s [138/192] Installing rpm-sign-libs-0:6. 100% | 0.0 B/s | 40.5 KiB | 00m00s [139/192] Installing rpm-build-libs-0:6 100% | 282.4 MiB/s | 289.2 KiB | 00m00s [140/192] Installing xxhash-libs-0:0.8. 100% | 93.1 MiB/s | 95.4 KiB | 00m00s [141/192] Installing libbrotli-0:1.2.0- 100% | 282.3 MiB/s | 867.3 KiB | 00m00s [142/192] Installing libnghttp2-0:1.69. 100% | 163.3 MiB/s | 167.3 KiB | 00m00s [143/192] Installing libnghttp3-0:1.18. 100% | 161.0 MiB/s | 164.8 KiB | 00m00s [144/192] Installing keyutils-libs-0:1. 100% | 54.3 MiB/s | 55.6 KiB | 00m00s [145/192] Installing libcom_err-0:1.47. 100% | 0.0 B/s | 64.1 KiB | 00m00s [146/192] Installing libverto-0:0.3.2-1 100% | 26.4 MiB/s | 27.1 KiB | 00m00s [147/192] Installing krb5-libs-0:1.22.2 100% | 298.4 MiB/s | 2.4 MiB | 00m00s [148/192] Installing libcbor-0:0.14.0-3 100% | 82.9 MiB/s | 84.9 KiB | 00m00s [149/192] Installing libfido2-0:1.17.0- 100% | 252.0 MiB/s | 258.1 KiB | 00m00s [150/192] Installing libssh-0:0.12.2-1. 100% | 355.4 MiB/s | 727.8 KiB | 00m00s [151/192] Installing libcurl-0:8.23.0~r 100% | 360.6 MiB/s | 1.1 MiB | 00m00s [152/192] Installing elfutils-debuginfo 100% | 4.5 MiB/s | 82.2 KiB | 00m00s [153/192] Installing elfutils-0:0.196-1 100% | 122.2 MiB/s | 3.2 MiB | 00m00s [154/192] Installing binutils-0:2.47.50 100% | 291.9 MiB/s | 24.5 MiB | 00m00s [155/192] Installing gdb-minimal-0:17.2 100% | 257.5 MiB/s | 14.2 MiB | 00m00s [156/192] Installing debugedit-0:5.3-3. 100% | 12.2 MiB/s | 224.1 KiB | 00m00s [157/192] Installing curl-0:8.23.0~rc3- 100% | 17.7 MiB/s | 488.7 KiB | 00m00s [158/192] Installing rpm-0:6.1.0-1.fc46 100% | 69.5 MiB/s | 2.5 MiB | 00m00s [159/192] Installing cmake-srpm-macros- 100% | 0.0 B/s | 804.0 B | 00m00s [160/192] Installing efi-srpm-macros-0: 100% | 0.0 B/s | 41.3 KiB | 00m00s [161/192] Installing java-srpm-macros-0 100% | 224.2 KiB/s | 1.1 KiB | 00m00s [162/192] Installing lua-srpm-macros-0: 100% | 0.0 B/s | 1.9 KiB | 00m00s [163/192] Installing tree-sitter-srpm-m 100% | 0.0 B/s | 9.6 KiB | 00m00s [164/192] Installing zig-srpm-macros-0: 100% | 0.0 B/s | 1.9 KiB | 00m00s [165/192] Installing filesystem-srpm-ma 100% | 0.0 B/s | 38.9 KiB | 00m00s [166/192] Installing qt6-srpm-macros-0: 100% | 0.0 B/s | 748.0 B | 00m00s [167/192] Installing qt5-srpm-macros-0: 100% | 0.0 B/s | 776.0 B | 00m00s [168/192] Installing perl-srpm-macros-0 100% | 0.0 B/s | 1.1 KiB | 00m00s [169/192] Installing package-notes-srpm 100% | 0.0 B/s | 2.1 KiB | 00m00s [170/192] Installing openblas-srpm-macr 100% | 0.0 B/s | 404.0 B | 00m00s [171/192] Installing ocaml-srpm-macros- 100% | 0.0 B/s | 2.1 KiB | 00m00s [172/192] Installing meson-srpm-macros- 100% | 0.0 B/s | 1.9 KiB | 00m00s [173/192] Installing kernel-srpm-macros 100% | 0.0 B/s | 2.3 KiB | 00m00s [174/192] Installing gnome-srpm-macros- 100% | 0.0 B/s | 4.1 KiB | 00m00s [175/192] Installing gnat-srpm-macros-0 100% | 0.0 B/s | 1.3 KiB | 00m00s [176/192] Installing ghc-srpm-macros-0: 100% | 0.0 B/s | 1.0 KiB | 00m00s [177/192] Installing gap-srpm-macros-0: 100% | 0.0 B/s | 2.7 KiB | 00m00s [178/192] Installing fpc-srpm-macros-0: 100% | 0.0 B/s | 420.0 B | 00m00s [179/192] Installing ansible-srpm-macro 100% | 35.4 MiB/s | 36.2 KiB | 00m00s [180/192] Installing rpm-build-0:6.1.0- 100% | 15.7 MiB/s | 322.1 KiB | 00m00s [181/192] Installing erlang-srpm-macros 100% | 0.0 B/s | 2.6 KiB | 00m00s [182/192] Installing pyproject-srpm-mac 100% | 0.0 B/s | 4.0 KiB | 00m00s [183/192] Installing redhat-rpm-config- 100% | 93.0 MiB/s | 190.4 KiB | 00m00s [184/192] Installing forge-srpm-macros- 100% | 0.0 B/s | 40.3 KiB | 00m00s [185/192] Installing fonts-srpm-macros- 100% | 0.0 B/s | 57.0 KiB | 00m00s [186/192] Installing go-srpm-macros-0:3 100% | 0.0 B/s | 63.1 KiB | 00m00s [187/192] Installing R-srpm-macros-0:1. 100% | 0.0 B/s | 4.4 KiB | 00m00s [188/192] Installing python-srpm-macros 100% | 0.0 B/s | 52.9 KiB | 00m00s [189/192] Installing rpm-plugin-selinux 100% | 0.0 B/s | 12.9 KiB | 00m00s [190/192] Installing which-0:2.25-2.fc4 100% | 4.4 MiB/s | 85.8 KiB | 00m00s [191/192] Installing shadow-utils-2:4.2 100% | 119.6 MiB/s | 3.9 MiB | 00m00s [192/192] Installing info-0:7.3-3.fc45. 100% | 56.5 KiB/s | 372.8 KiB | 00m07s Warning: skipped OpenPGP checks for 5 packages from repository: copr_base 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-1.3.7-3.fc45.noarch add-determinism-0.7.3-3.fc45.x86_64 alternatives-1.33-6.fc45.x86_64 ansible-srpm-macros-1-22.fc45.noarch audit-libs-4.2.1-2.fc45.x86_64 bash-5.3.20-1.fc46.x86_64 binutils-2.47.50-15.fc46.x86_64 build-reproducibility-srpm-macros-0.7.3-3.fc45.noarch bzip2-1.0.8-24.fc45.x86_64 bzip2-libs-1.0.8-24.fc45.x86_64 ca-certificates-2026.2.90_v9.0.317-1.fc46.noarch cmake-srpm-macros-4.3.0-5.fc45.noarch coreutils-9.12-1.fc46.x86_64 coreutils-common-9.12-1.fc46.x86_64 cpio-2.15-10.fc45.x86_64 crypto-policies-20260812-1.git359ab16.fc46.noarch curl-8.23.0~rc3-1.fc46.x86_64 cyrus-sasl-lib-2.1.28-37.fc45.x86_64 debugedit-5.3-3.fc45.x86_64 diffutils-3.12-6.fc45.x86_64 dwz-0.17-3.fc45.x86_64 ed-1.22.6-1.fc46.x86_64 efi-srpm-macros-6-9.fc45.noarch elfutils-0.196-1.fc46.x86_64 elfutils-debuginfod-client-0.196-1.fc46.x86_64 elfutils-libelf-0.196-1.fc46.x86_64 elfutils-libs-0.196-1.fc46.x86_64 erlang-srpm-macros-0.4.0-1.fc46.noarch fedora-gpg-keys-46-0.3.noarch fedora-release-46-0.1.noarch fedora-release-common-46-0.1.noarch fedora-release-identity-basic-46-0.1.noarch fedora-repos-46-0.3.noarch fedora-repos-rawhide-46-0.3.noarch file-5.48-3.fc46.x86_64 file-libs-5.48-3.fc46.x86_64 filesystem-3.18-59.fc45.x86_64 filesystem-srpm-macros-3.18-59.fc45.noarch findutils-4.11.0-2.fc45.x86_64 fips-provider-1.5.3-1.fc46.x86_64 fonts-srpm-macros-5.0.0-4.fc45.noarch forge-srpm-macros-0.4.0-5.fc46.noarch fpc-srpm-macros-1.3-17.fc45.noarch gap-srpm-macros-2-3.fc45.noarch gawk-5.4.1-1.fc45.x86_64 gdb-minimal-17.2-6.fc46.x86_64 gdbm-libs-1.26-1.fc46.x86_64 ghc-srpm-macros-1.10-2.fc45.noarch glibc-2.44.9000-5.fc46.x86_64 glibc-common-2.44.9000-5.fc46.x86_64 glibc-gconv-extra-2.44.9000-5.fc46.x86_64 glibc-minimal-langpack-2.44.9000-5.fc46.x86_64 gmp-6.3.0-6.fc45.x86_64 gnat-srpm-macros-7-3.fc45.noarch gnome-srpm-macros-1.0-2.fc45.noarch gnulib-l10n-20241231-4.fc45.noarch gnupg2-2.4.9-18.fc45.x86_64 gnupg2-dirmngr-2.4.9-18.fc45.x86_64 gnupg2-gpg-agent-2.4.9-18.fc45.x86_64 gnupg2-gpgconf-2.4.9-18.fc45.x86_64 gnupg2-keyboxd-2.4.9-18.fc45.x86_64 gnupg2-verify-2.4.9-18.fc45.x86_64 gnutls-3.8.13-5.fc46.x86_64 go-srpm-macros-3.8.0-4.fc46.noarch gpg-pubkey-4f50a6114cd5c6976a7f1179655a4b02f577861e-6888bc98 gpg-pubkey-b2e766fa50ca6fa2d5ed06fc09d879e09488fb64-6a6b46b4 gpg-pubkey-d924b10d3e810dabdd8b56b596e7e91491211fce-697c9899 gpgverify-2.2-5.fc45.noarch grep-3.12-4.fc45.x86_64 gzip-1.15-1.fc46.x86_64 ima-evm-utils-libs-1.6.2-12.fc45.x86_64 info-7.3-3.fc45.x86_64 jansson-2.14-5.fc45.x86_64 java-srpm-macros-1-9.fc45.noarch json-c-0.18-9.fc45.x86_64 kernel-srpm-macros-1.0-30.fc45.noarch keyutils-libs-1.6.3-8.fc45.x86_64 krb5-libs-1.22.2-9.fc45.x86_64 libacl-2.4.0-2.fc45.x86_64 libarchive-3.8.9-2.fc46.x86_64 libassuan-2.5.7-6.fc45.x86_64 libattr-2.6.0-2.fc45.x86_64 libblkid-2.42.4-2.fc46.x86_64 libbrotli-1.2.0-6.fc45.x86_64 libcap-2.78-2.fc45.x86_64 libcap-ng-0.9.6-1.fc46.x86_64 libcbor-0.14.0-3.fc45.x86_64 libcom_err-1.47.4-2.fc45.x86_64 libcurl-8.23.0~rc3-1.fc46.x86_64 libeconf-0.7.9-4.fc45.x86_64 libevent-2.1.13-1.fc46.x86_64 libfdisk-2.42.4-2.fc46.x86_64 libffi-3.8.0-1.fc46.x86_64 libfido2-1.17.0-6.fc46.x86_64 libfsverity-1.7-4.fc45.x86_64 libgcc-16.2.1-2.fc46.1.x86_64 libgcrypt-1.12.4-1.fc46.x86_64 libgomp-16.2.1-2.fc46.1.x86_64 libgpg-error-1.61-2.fc45.x86_64 libidn2-2.3.8-4.fc45.x86_64 libksba-1.8.1-1.fc46.x86_64 liblastlog2-2.42.4-2.fc46.x86_64 libmount-2.42.4-2.fc46.x86_64 libnghttp2-1.69.0-6.fc46.x86_64 libnghttp3-1.18.0-1.fc45.x86_64 libpfm-4.13.0-23.fc45.x86_64 libpkgconf-2.5.1-2.fc45.x86_64 libpsl-0.23.3-1.fc46.x86_64 libselinux-3.11-5.fc46.x86_64 libselinux-utils-3.11-5.fc46.x86_64 libsemanage-3.11-4.fc46.x86_64 libsepol-3.11-2.fc45.x86_64 libsmartcols-2.42.4-2.fc46.x86_64 libssh-0.12.2-1.fc45.x86_64 libssh-config-0.12.2-1.fc45.noarch libstdc++-16.2.1-2.fc46.1.x86_64 libtasn1-4.21.0-2.fc45.x86_64 libtool-ltdl-2.6.2-1.fc46.x86_64 libunistring-1.1-12.fc45.x86_64 libusb1-1.0.30-2.fc45.x86_64 libuuid-2.42.4-2.fc46.x86_64 libverto-0.3.2-13.fc45.x86_64 libxcrypt-4.5.2-4.fc45.x86_64 libxml2-2.15.4-1.fc46.x86_64 libzstd-1.5.7-6.fc45.x86_64 linkdupes-0.7.3-3.fc45.x86_64 lua-libs-5.5.1-2.fc46.x86_64 lua-srpm-macros-1-18.fc45.noarch lz4-libs-1.10.0-5.fc45.x86_64 meson-srpm-macros-1.12.1-2.fc46.noarch mpfr-4.2.2-4.fc45.x86_64 ncurses-base-6.6-3.fc45.noarch ncurses-libs-6.6-3.fc45.x86_64 nettle-4.0-5.fc45.x86_64 ngtcp2-1.22.1-3.fc45.x86_64 ngtcp2-crypto-ossl-1.22.1-3.fc45.x86_64 npth-1.8-5.fc45.x86_64 ocaml-srpm-macros-11-4.fc45.noarch openblas-srpm-macros-2-23.fc46.noarch openldap-2.6.15-1.fc46.x86_64 openssl-libs-4.0.3-1.fc46.x86_64 p11-kit-0.26.5-1.fc45.x86_64 p11-kit-trust-0.26.5-1.fc45.x86_64 package-notes-srpm-macros-0.20-2.fc45.noarch pam-libs-1.7.2-4.fc45.x86_64 patch-2.8-6.fc46.x86_64 pcre2-10.47-1.fc45.2.x86_64 pcre2-syntax-10.47-1.fc45.2.noarch perl-srpm-macros-1-65.fc45.noarch pkgconf-2.5.1-2.fc45.x86_64 pkgconf-m4-2.5.1-2.fc45.noarch pkgconf-pkg-config-2.5.1-2.fc45.x86_64 policycoreutils-3.11-2.fc45.x86_64 popt-1.19-11.fc45.x86_64 publicsuffix-list-dafsa-20260624-2.fc45.noarch pyproject-srpm-macros-1.24.0-1.fc46.noarch python-srpm-macros-3.15-2.fc45.noarch qt5-srpm-macros-5.15.18-3.fc45.noarch qt6-srpm-macros-6.11.2-1.fc46.noarch readline-8.3-7.fc46.x86_64 redhat-rpm-config-345-4.fc46.noarch redhat-systemd-presets-102-3.fc45.noarch redhat-systemd-presets-common-102-3.fc45.noarch rpm-6.1.0-1.fc46.x86_64 rpm-build-6.1.0-1.fc46.x86_64 rpm-build-libs-6.1.0-1.fc46.x86_64 rpm-libs-6.1.0-1.fc46.x86_64 rpm-plugin-selinux-6.1.0-1.fc46.x86_64 rpm-sequoia-1.10.3-1.fc46.x86_64 rpm-sign-libs-6.1.0-1.fc46.x86_64 rust-srpm-macros-28.5-2.fc46.noarch sed-4.10-2.fc45.x86_64 selinux-policy-45.21-1.fc46.noarch selinux-policy-targeted-45.21-1.fc46.noarch setup-2.15.1-2.fc45.noarch shadow-utils-4.20.0-1.fc45.x86_64 sqlite-libs-3.53.4-1.fc45.x86_64 systemd-libs-262-3.fc46.x86_64 systemd-standalone-sysusers-262-3.fc46.x86_64 tar-1.35-9.fc45.x86_64 tpm2-tss-4.2.0-1.fc45.x86_64 tree-sitter-srpm-macros-0.4.6-2.fc45.noarch unzip-6.0-71.fc45.x86_64 util-linux-2.42.4-2.fc46.x86_64 util-linux-core-2.42.4-2.fc46.x86_64 which-2.25-2.fc45.x86_64 xxhash-libs-0.8.4-1.fc46.x86_64 xz-5.8.4-1.fc46.x86_64 xz-libs-5.8.4-1.fc46.x86_64 zig-srpm-macros-1-9.fc45.noarch zip-3.0-46.fc45.x86_64 zlib-ng-compat-2.3.3-6.fc45.x86_64 zstd-1.5.7-6.fc45.x86_64 Start: buildsrpm Start: rpmbuild -bs Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1785542400 Wrote: /builddir/build/SRPMS/python-pyscf-2.14.0-2.fc46.src.rpm Finish: rpmbuild -bs INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-rawhide-x86_64-1791979941.897653/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-3t2ozjui/python-pyscf/python-pyscf.spec) Config(child) 0 minutes 18 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-2.14.0-2.fc46.src.rpm) Config(fedora-rawhide-x86_64) Start(bootstrap): chroot init INFO: mounting tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1791979941.897653/root. INFO: reusing tmpfs at /var/lib/mock/fedora-rawhide-x86_64-bootstrap-1791979941.897653/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-rawhide-x86_64-1791979941.897653/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-6.1.0-1.fc46.x86_64 rpm-sequoia-1.10.3-1.fc46.x86_64 dnf5-5.4.6.0-1.fc46.x86_64 dnf5-plugins-5.4.6.0-1.fc46.x86_64 Finish: chroot init Start: build phase for python-pyscf-2.14.0-2.fc46.src.rpm Start: build setup for python-pyscf-2.14.0-2.fc46.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1785542400 Wrote: /builddir/build/SRPMS/python-pyscf-2.14.0-2.fc46.src.rpm Updating and loading repositories: fedora 100% | 90.4 KiB/s | 24.6 KiB | 00m00s Copr repository 100% | 11.2 KiB/s | 1.5 KiB | 00m00s Repositories loaded. Package Arch Version Repository Size Installing: cmake x86_64 0:4.3.0-5.fc45 fedora 40.4 MiB flexiblas-devel x86_64 0:3.5.0-4.fc46 fedora 5.9 MiB gcc-c++ x86_64 0:16.2.1-2.fc46.1 fedora 46.8 MiB libxc-devel x86_64 0:7.1.2-4.fc46 copr_base 142.3 KiB python3-devel x86_64 0:3.15.0-1.fc46 fedora 2.5 MiB python3-h5py x86_64 0:3.16.0-5.fc46 copr_base 4.3 MiB python3-numpy x86_64 1:2.5.4-1.fc46 fedora 43.1 MiB python3-pytest noarch 0:9.1.1-1.fc46 copr_base 24.3 MiB python3-pytest-cov noarch 0:7.1.0-4.fc45 fedora 176.7 KiB python3-scipy x86_64 0:1.18.0-3.fc46 fedora 65.2 MiB python3-setuptools noarch 0:84.0.0-1.fc46 fedora 7.4 MiB qcint-devel x86_64 0:6.1.3-4.fc45 fedora 53.2 KiB xcfun-devel x86_64 0:2.1.1-26.fc45 fedora 117.6 KiB Installing dependencies: annobin-docs noarch 0:13.32-1.fc46 fedora 99.7 KiB annobin-plugin-gcc x86_64 0:13.32-1.fc46 fedora 724.5 KiB cmake-data noarch 0:4.3.0-5.fc45 fedora 9.4 MiB cmake-filesystem x86_64 0:4.3.0-5.fc45 fedora 0.0 B cmake-rpm-macros noarch 0:4.3.0-5.fc45 fedora 8.4 KiB cpp x86_64 0:16.2.1-2.fc46.1 fedora 42.6 MiB emacs-filesystem x86_64 1:31.1-1.fc46 fedora 0.0 B expat x86_64 0:2.8.3-1.fc46 fedora 338.4 KiB flexiblas x86_64 0:3.5.0-4.fc46 fedora 38.0 KiB flexiblas-netlib x86_64 0:3.5.0-4.fc46 fedora 16.3 MiB flexiblas-netlib64 x86_64 0:3.5.0-4.fc46 fedora 16.5 MiB flexiblas-openblas-openmp x86_64 0:3.5.0-4.fc46 fedora 39.1 KiB flexiblas-openblas-openmp64 x86_64 0:3.5.0-4.fc46 fedora 39.1 KiB gcc x86_64 0:16.2.1-2.fc46.1 fedora 121.8 MiB gcc-plugin-annobin x86_64 0:16.2.1-2.fc46.1 fedora 57.1 KiB glibc-devel x86_64 0:2.44.9000-5.fc46 fedora 2.3 MiB hdf5 x86_64 0:2.1.1-5.fc45 fedora 7.4 MiB jsoncpp x86_64 0:1.9.6-3.fc44 fedora 285.6 KiB kernel-headers x86_64 0:7.3.0-0.rc7.58.fc46 fedora 7.1 MiB libaec x86_64 0:1.1.7-2.fc45 fedora 92.0 KiB libatomic x86_64 0:16.2.1-2.fc46.1 fedora 45.6 KiB libgfortran x86_64 0:16.2.1-2.fc46.1 fedora 3.4 MiB liblzf x86_64 0:3.6-35.fc45 fedora 49.3 KiB libmpc x86_64 0:1.4.1-2.fc45 fedora 168.8 KiB libquadmath x86_64 0:16.2.1-2.fc46.1 fedora 321.9 KiB libstdc++-devel x86_64 0:16.2.1-2.fc46.1 fedora 41.2 MiB libuv x86_64 1:1.52.1-2.fc45 fedora 593.2 KiB libxc x86_64 0:7.1.2-4.fc46 copr_base 49.7 MiB libxcrypt-devel x86_64 0:4.5.2-4.fc45 fedora 31.0 KiB make x86_64 1:4.4.1-13.fc45 fedora 1.8 MiB mpdecimal x86_64 0:4.0.1-4.fc45 fedora 221.2 KiB ninja-build x86_64 0:1.13.2-6.fc45 fedora 497.5 KiB openblas x86_64 0:0.3.34-1.fc45 fedora 138.1 KiB openblas-openmp x86_64 0:0.3.34-1.fc45 fedora 44.8 MiB openblas-openmp64 x86_64 0:0.3.34-1.fc45 fedora 44.9 MiB pyproject-rpm-macros noarch 0:1.24.0-1.fc46 copr_base 169.0 KiB python-pip-wheel noarch 0:26.2.1-3.fc46 copr_base 1.3 MiB python-rpm-macros noarch 0:3.15-2.fc45 fedora 28.0 KiB python3 x86_64 0:3.15.0-1.fc46 fedora 28.7 KiB python3-cached_property noarch 0:2.0.1-9.fc46 copr_base 35.3 KiB python3-charset-normalizer noarch 0:3.5.2-1.fc46 copr_base 478.1 KiB python3-coverage x86_64 0:7.16.2-1.fc46 fedora 2.1 MiB python3-coverage+toml x86_64 0:7.16.2-1.fc46 fedora 0.0 B python3-idna noarch 0:3.19-1.fc46 copr_base 510.6 KiB python3-iniconfig noarch 0:2.3.1-1.fc46 copr_base 50.5 KiB python3-libs x86_64 0:3.15.0-1.fc46 fedora 48.3 MiB python3-numpy-f2py x86_64 1:2.5.4-1.fc46 fedora 2.1 MiB python3-packaging noarch 0:26.3-2.fc46 copr_base 1.3 MiB python3-platformdirs noarch 0:4.13.0-1.fc46 copr_base 360.2 KiB python3-pluggy noarch 0:1.6.0-8.fc46 copr_base 216.0 KiB python3-pooch noarch 0:1.9.0-3.fc46 copr_base 659.5 KiB python3-pygments noarch 0:2.20.0-5.fc46 copr_base 11.3 MiB python3-requests noarch 0:2.34.2-2.fc45 fedora 679.2 KiB python3-rpm-generators noarch 0:14-35.fc46 fedora 81.9 KiB python3-rpm-macros noarch 0:3.15-2.fc45 fedora 6.5 KiB python3-six noarch 0:1.17.0-10.fc45 fedora 118.2 KiB python3-urllib3 noarch 0:2.8.0-3.fc46 fedora 1.2 MiB qcint x86_64 0:6.1.3-4.fc45 fedora 30.8 MiB rhash x86_64 0:1.4.5-5.fc45 fedora 354.8 KiB tzdata noarch 0:2026e-1.fc46 fedora 1.3 MiB vim-filesystem noarch 2:9.2.1129-1.fc46 fedora 40.0 B xcfun x86_64 0:2.1.1-26.fc45 fedora 2.8 MiB Transaction Summary: Installing: 75 packages Total size of inbound packages is 219 MiB. Need to download 74 MiB. After this operation, 759 MiB extra will be used (install 759 MiB, remove 0 B). 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packages from repository: copr_base Complete! Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1785542400 Wrote: /builddir/build/SRPMS/python-pyscf-2.14.0-2.fc46.src.rpm Updating and loading repositories: fedora 100% | 64.4 KiB/s | 24.6 KiB | 00m00s Copr repository 100% | 6.3 KiB/s | 1.5 KiB | 00m00s Repositories loaded. Nothing to do. Package "cmake-4.3.0-5.fc45.x86_64" is already installed. Package "flexiblas-devel-3.5.0-4.fc46.x86_64" is already installed. Package "gcc-c++-16.2.1-2.fc46.1.x86_64" is already installed. Package "qcint-devel-6.1.3-4.fc45.x86_64" is already installed. Package "libxc-devel-7.1.2-4.fc46.x86_64" is already installed. Package "python3-devel-3.15.0-1.fc46.x86_64" is already installed. Package "python3-h5py-3.16.0-5.fc46.x86_64" is already installed. Package "python3-numpy-1:2.5.4-1.fc46.x86_64" is already installed. Package "python3-pytest-9.1.1-1.fc46.noarch" is already installed. Package "python3-pytest-cov-7.1.0-4.fc45.noarch" is already installed. Package "python3-scipy-1.18.0-3.fc46.x86_64" is already installed. Package "python3-setuptools-84.0.0-1.fc46.noarch" is already installed. Package "xcfun-devel-2.1.1-26.fc45.x86_64" is already installed. Finish: build setup for python-pyscf-2.14.0-2.fc46.src.rpm Start: rpmbuild python-pyscf-2.14.0-2.fc46.src.rpm Building target platforms: x86_64 Building for target x86_64 setting SOURCE_DATE_EPOCH=1785542400 Executing(mkbuilddir): /bin/sh -e /var/tmp/rpm-tmp.32iEGp Creating(rpmbuild.env): /builddir/build/BUILD/python-pyscf-2.14.0-build/rpmbuild.env RPM_SOURCE_DIR="/builddir/build/SOURCES" RPM_BUILD_DIR="/builddir/build/BUILD/python-pyscf-2.14.0-build" RPM_OPT_FLAGS="-O2 -flto=auto -ffat-lto-objects -fexceptions -g -grecord-gcc-switches -pipe -Wall -Wno-complain-wrong-lang -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer" RPM_LD_FLAGS="-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 " RPM_ARCH="x86_64" RPM_OS="linux" RPM_BUILD_NCPUS="4" RPM_SPECPARTS_DIR="/builddir/build/BUILD/python-pyscf-2.14.0-build/SPECPARTS" export RPM_SOURCE_DIR RPM_BUILD_DIR RPM_OPT_FLAGS RPM_ARCH RPM_OS RPM_BUILD_NCPUS RPM_SPECPARTS_DIR RPM_LD_FLAGS RPM_DOC_DIR="/usr/share/doc" export RPM_DOC_DIR RPM_PACKAGE_NAME="python-pyscf" RPM_PACKAGE_VERSION="2.14.0" RPM_PACKAGE_RELEASE="2.fc46" export RPM_PACKAGE_NAME RPM_PACKAGE_VERSION RPM_PACKAGE_RELEASE LANG=C.UTF-8 export LANG unset CDPATH DISPLAY ||: unset DEBUGINFOD_URLS ||: unset RPM_CONFIG_DIR ||: RPM_BUILD_ROOT="/builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT" export RPM_BUILD_ROOT PKG_CONFIG_PATH="${PKG_CONFIG_PATH}:/usr/lib64/pkgconfig:/usr/share/pkgconfig" export PKG_CONFIG_PATH CONFIG_SITE=${CONFIG_SITE:-NONE} export CONFIG_SITE Executing(%prep): /bin/sh -e /var/tmp/rpm-tmp.j0NmT9 + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-build + cd /builddir/build/BUILD/python-pyscf-2.14.0-build + rm -rf pyscf-2.14.0 + /usr/bin/rpmuncompress -x /builddir/build/SOURCES/pyscf-2.14.0.tar.gz + STATUS=0 + '[' 0 -ne 0 ']' + cd pyscf-2.14.0 + /usr/bin/chmod -Rf a+rX,u+w,g-w,o-w . Patch #1 (pyscf-2.14.0-rpath.patch): + echo 'Patch #1 (pyscf-2.14.0-rpath.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .rpath --fuzz=0 patching file pyscf/lib/CMakeLists.txt Patch #2 (2273.patch): + echo 'Patch #2 (2273.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .2273 --fuzz=0 patching file pyscf/dft/xc_deriv.py Patch #3 (pyscf-2.14.0-tests.patch): + echo 'Patch #3 (pyscf-2.14.0-tests.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .tests --fuzz=0 patching file pyscf/cc/test/test_eom_gccsd.py patching file pyscf/df/test/test_df.py patching file pyscf/dft/test/test_dks.py patching file pyscf/fci/test/test_spin_op.py patching file pyscf/grad/test/test_rhf.py patching file pyscf/grad/test/test_uhf.py patching file pyscf/pbc/dft/test/test_multigrid2.py patching file pyscf/pbc/gto/pseudo/test/test_pp.py patching file pyscf/sgx/test/test_dm_screening.py Patch #4 (pyscf-2.14.0-dhf-dms-cond.patch): + echo 'Patch #4 (pyscf-2.14.0-dhf-dms-cond.patch):' + /usr/bin/patch --no-backup-if-mismatch -f -p1 -b --suffix .dmscond --fuzz=0 patching file pyscf/lib/vhf/r_direct_o1.c + 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.mtRQ1j + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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-2.14.0 + 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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -G Ninja -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 16.2.1 -- The CXX compiler identification is GNU 16.2.1 -- 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 - Success -- 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 (1.0s) -- 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-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build + /usr/bin/cmake --build redhat-linux-build -j4 --verbose Change Dir: '/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build' Run Build Command(s): /usr/bin/ninja-build -v -j 4 [1/109] /usr/bin/gcc -Dnp_helper_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/np_helper -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/np_helper -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic 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/usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [20/109] /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection 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-I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/nr_ecp.c.o -MF gto/CMakeFiles/cgto.dir/nr_ecp.c.o.d -o gto/CMakeFiles/cgto.dir/nr_ecp.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/nr_ecp.c [24/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT 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-mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/auto_ftao/ft_ao_ppnl_auto.c.o -MF gto/CMakeFiles/cgto.dir/auto_ftao/ft_ao_ppnl_auto.c.o.d -o gto/CMakeFiles/cgto.dir/auto_ftao/ft_ao_ppnl_auto.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/auto_ftao/ft_ao_ppnl_auto.c [26/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/optimizer.c.o -MF vhf/CMakeFiles/cvhf.dir/optimizer.c.o.d -o vhf/CMakeFiles/cvhf.dir/optimizer.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/optimizer.c [27/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_incore.c.o -MF vhf/CMakeFiles/cvhf.dir/nr_incore.c.o.d -o vhf/CMakeFiles/cvhf.dir/nr_incore.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_incore.c [28/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_direct.c.o -MF vhf/CMakeFiles/cvhf.dir/nr_direct.c.o.d -o vhf/CMakeFiles/cvhf.dir/nr_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs2ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:48:19: warning: unused variable ‘jsh1’ [-Wunused-variable] 48 | const int jsh1 = jshls[1]; \ | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:123:17: note: in expansion of macro ‘DECLARE_ALL’ 123 | DECLARE_ALL; | ^~~~~~~~~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs2kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:52:19: warning: unused variable ‘lsh1’ [-Wunused-variable] 52 | const int lsh1 = lshls[1]; \ | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:145:17: note: in expansion of macro ‘DECLARE_ALL’ 145 | DECLARE_ALL; | ^~~~~~~~~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs4’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:52:19: warning: unused variable ‘lsh1’ [-Wunused-variable] 52 | const int lsh1 = lshls[1]; \ | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:172:17: note: in expansion of macro ‘DECLARE_ALL’ 172 | DECLARE_ALL; | ^~~~~~~~~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:48:19: warning: unused variable ‘jsh1’ [-Wunused-variable] 48 | const int jsh1 = jshls[1]; \ | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:172:17: note: in expansion of macro ‘DECLARE_ALL’ 172 | DECLARE_ALL; | ^~~~~~~~~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c: In function ‘CVHFdot_nrs8’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:50:19: warning: unused variable ‘ksh1’ [-Wunused-variable] 50 | const int ksh1 = kshls[1]; \ | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct.c:216:9: note: in expansion of macro ‘DECLARE_ALL’ 216 | DECLARE_ALL; | ^~~~~~~~~~~ [29/109] /usr/bin/gcc -Dcgto_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/gto -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o -MF gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o.d -o gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/autocode/auto_eval1.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/autocode/auto_eval1.c:6: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [30/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 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-I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/time_rev.c.o -MF vhf/CMakeFiles/cvhf.dir/time_rev.c.o.d -o vhf/CMakeFiles/cvhf.dir/time_rev.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/time_rev.c [33/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/rah_direct_dot.c.o -MF vhf/CMakeFiles/cvhf.dir/rah_direct_dot.c.o.d -o vhf/CMakeFiles/cvhf.dir/rah_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rah_direct_dot.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rah_direct_dot.c: In function ‘CVHFrah4_jk_s1il’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rah_direct_dot.c: In function ‘CVHFrah4_li_s1kj’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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; | ^~~~ [34/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/r_direct_dot.c.o -MF vhf/CMakeFiles/cvhf.dir/r_direct_dot.c.o.d -o vhf/CMakeFiles/cvhf.dir/r_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/r_direct_dot.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/r_direct_dot.c: In function ‘CVHFrs4_jk_s1il’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/r_direct_dot.c: In function ‘CVHFrs4_li_s1kj’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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; | ^~~~ [35/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/rha_direct_dot.c.o -MF vhf/CMakeFiles/cvhf.dir/rha_direct_dot.c.o.d -o vhf/CMakeFiles/cvhf.dir/rha_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rha_direct_dot.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rha_direct_dot.c: In function ‘CVHFrha4_jk_s1il’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/rha_direct_dot.c: In function ‘CVHFrha4_li_s1kj’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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; | ^~~~ [36/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/hessian_screen.c.o -MF vhf/CMakeFiles/cvhf.dir/hessian_screen.c.o.d -o vhf/CMakeFiles/cvhf.dir/hessian_screen.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/hessian_screen.c [37/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_sgx_direct.c.o -MF vhf/CMakeFiles/cvhf.dir/nr_sgx_direct.c.o.d -o vhf/CMakeFiles/cvhf.dir/nr_sgx_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sgx_direct.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sgx_direct.c: In function ‘SGXnr_direct_k_drv’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sgx_direct.c:1367:13: warning: variable ‘nij’ set but not used [-Wunused-but-set-variable=] 1367 | int nij; | ^~~ [38/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_sr_vhf.c.o -MF vhf/CMakeFiles/cvhf.dir/nr_sr_vhf.c.o.d -o vhf/CMakeFiles/cvhf.dir/nr_sr_vhf.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFdot_sr_nrs2ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c:171:13: warning: unused variable ‘jsh1’ [-Wunused-variable] 171 | int jsh1 = jshls[1]; | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFdot_sr_nrs2kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c:308:13: warning: unused variable ‘lsh1’ [-Wunused-variable] 308 | int lsh1 = lshls[1]; | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c: In function ‘CVHFnr_sr_direct_drv’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c:716:13: warning: unused variable ‘nlsh’ [-Wunused-variable] 716 | int nlsh = lsh1 - lsh0; | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c:715:13: warning: unused variable ‘nksh’ [-Wunused-variable] 715 | int nksh = ksh1 - ksh0; | ^~~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_sr_vhf.c:714:13: warning: unused variable ‘njsh’ [-Wunused-variable] 714 | int njsh = jsh1 - jsh0; | ^~~~ [39/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=gto/CMakeFiles/cgto.dir/link.d -Wl,-soname,libcgto.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcgto.so gto/CMakeFiles/cgto.dir/fill_int2c.c.o gto/CMakeFiles/cgto.dir/fill_nr_3c.c.o gto/CMakeFiles/cgto.dir/fill_r_3c.c.o gto/CMakeFiles/cgto.dir/fill_int2e.c.o gto/CMakeFiles/cgto.dir/fill_r_4c.c.o gto/CMakeFiles/cgto.dir/ft_ao.c.o gto/CMakeFiles/cgto.dir/ft_ao_deriv.c.o gto/CMakeFiles/cgto.dir/ft_ao_ppnl.c.o gto/CMakeFiles/cgto.dir/fill_grids_int2c.c.o gto/CMakeFiles/cgto.dir/grid_ao_drv.c.o gto/CMakeFiles/cgto.dir/deriv1.c.o gto/CMakeFiles/cgto.dir/deriv2.c.o gto/CMakeFiles/cgto.dir/nr_ecp.c.o gto/CMakeFiles/cgto.dir/nr_ecp_deriv.c.o gto/CMakeFiles/cgto.dir/autocode/auto_eval1.c.o gto/CMakeFiles/cgto.dir/auto_ftao/ft_ao_ppnl_auto.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : [40/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/ft_ao.c.o -MF pbc/CMakeFiles/pbc.dir/ft_ao.c.o.d -o pbc/CMakeFiles/pbc.dir/ft_ao.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/ft_ao.c [41/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/fill_ints.c.o -MF pbc/CMakeFiles/pbc.dir/fill_ints.c.o.d -o pbc/CMakeFiles/pbc.dir/fill_ints.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/fill_ints.c [42/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/optimizer.c.o -MF pbc/CMakeFiles/pbc.dir/optimizer.c.o.d -o pbc/CMakeFiles/pbc.dir/optimizer.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/optimizer.c [43/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o -MF pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o.d -o pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/fill_ints_sr.c [44/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/symmetry.c.o -MF pbc/CMakeFiles/pbc.dir/symmetry.c.o.d -o pbc/CMakeFiles/pbc.dir/symmetry.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/symmetry.c [45/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/grid_ao.c.o -MF pbc/CMakeFiles/pbc.dir/grid_ao.c.o.d -o pbc/CMakeFiles/pbc.dir/grid_ao.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/grid_ao.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/grid_ao.c:26: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [46/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/nr_direct.c.o -MF pbc/CMakeFiles/pbc.dir/nr_direct.c.o.d -o pbc/CMakeFiles/pbc.dir/nr_direct.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/nr_direct.c [47/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pbc/CMakeFiles/pbc.dir/inner_dot.c.o -MF pbc/CMakeFiles/pbc.dir/inner_dot.c.o.d -o pbc/CMakeFiles/pbc.dir/inner_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pbc/inner_dot.c [48/109] /usr/bin/gcc -Dcvhf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT vhf/CMakeFiles/cvhf.dir/nr_direct_dot.c.o -MF vhf/CMakeFiles/cvhf.dir/nr_direct_dot.c.o.d -o vhf/CMakeFiles/cvhf.dir/nr_direct_dot.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs2ij_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs2kl_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs4_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nrs4_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra2ij_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra2kl_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4ij_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4ij_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4kl_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nra4kl_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nraa4_ji_s1kl’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c: In function ‘nraa4_lk_s1ij’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/vhf/nr_direct_dot.c:2891:17: note: in expansion of macro ‘LOCATE’ 2891 | LOCATE(vji, j, i); | ^~~~~~ [49/109] /usr/bin/gcc -Dpbc_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pbc 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-I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT mcscf/CMakeFiles/fci.dir/select_ci.c.o -MF mcscf/CMakeFiles/fci.dir/select_ci.c.o.d -o mcscf/CMakeFiles/fci.dir/select_ci.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mcscf/select_ci.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mcscf/select_ci.c: In function ‘SCIcontract_2e_aaaa’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mcscf/select_ci.c:430:9: warning: ‘master’ construct deprecated since OpenMP 5.1, use ‘masked’ [-Wdeprecated-openmp] 430 | #pragma omp master | ^~~ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mcscf/select_ci.c: In function ‘SCIcontract_2e_aaaa_symm’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mcscf/select_ci.c:662:9: warning: ‘master’ construct deprecated since OpenMP 5.1, use ‘masked’ [-Wdeprecated-openmp] 662 | #pragma omp master | ^~~ [70/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/nr_numint.c.o -MF dft/CMakeFiles/dft.dir/nr_numint.c.o.d -o dft/CMakeFiles/dft.dir/nr_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/nr_numint.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/nr_numint.c:24: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [71/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/grid_basis.c.o -MF dft/CMakeFiles/dft.dir/grid_basis.c.o.d -o dft/CMakeFiles/dft.dir/grid_basis.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/grid_basis.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/grid_basis.c:23: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [72/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o -MF dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o.d -o dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/CxLebedevGrid.c [73/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/r_numint.c.o -MF dft/CMakeFiles/dft.dir/r_numint.c.o.d -o dft/CMakeFiles/dft.dir/r_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/r_numint.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/r_numint.c:24: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [74/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/xc_deriv.c.o -MF dft/CMakeFiles/dft.dir/xc_deriv.c.o.d -o dft/CMakeFiles/dft.dir/xc_deriv.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/xc_deriv.c [75/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/multigrid.c.o -MF dft/CMakeFiles/dft.dir/multigrid.c.o.d -o dft/CMakeFiles/dft.dir/multigrid.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/multigrid.c [76/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=pbc/CMakeFiles/pbc.dir/link.d -Wl,-soname,libpbc.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libpbc.so pbc/CMakeFiles/pbc.dir/ft_ao.c.o pbc/CMakeFiles/pbc.dir/fill_ints.c.o pbc/CMakeFiles/pbc.dir/fill_ints_sr.c.o pbc/CMakeFiles/pbc.dir/optimizer.c.o pbc/CMakeFiles/pbc.dir/grid_ao.c.o pbc/CMakeFiles/pbc.dir/nr_direct.c.o pbc/CMakeFiles/pbc.dir/symmetry.c.o pbc/CMakeFiles/pbc.dir/inner_dot.c.o pbc/CMakeFiles/pbc.dir/cint2e.c.o pbc/CMakeFiles/pbc.dir/cint3c2e.c.o pbc/CMakeFiles/pbc.dir/nr_ecp.c.o pbc/CMakeFiles/pbc.dir/transform_mo.c.o pbc/CMakeFiles/pbc.dir/neighbor_list.c.o pbc/CMakeFiles/pbc.dir/cell.c.o pbc/CMakeFiles/pbc.dir/pp.c.o pbc/CMakeFiles/pbc.dir/hf_grad.c.o pbc/CMakeFiles/pbc.dir/fill_ints_screened.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcvhf.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/gto.h:17:8: note: type ‘size_t’ should match type ‘int’ /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/gto.h:17:8: note: ‘GTOmax_cache_size’ was previously declared here /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/gto.h:17:8: note: code may be misoptimized unless ‘-fno-strict-aliasing’ is used [77/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft 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-mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o -MF dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o.d -o dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/numint_uniform_grid.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/numint_uniform_grid.c:31: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [79/109] /usr/bin/gcc -Ddft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft 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/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/mp/mp2.c:23: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/mp/mp2.c: In function ‘MP2_OS_contract_d’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/lib/mp/mp2.c: In function ‘trisolve_parallel_grp’: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mp/mp2.c:510:74: warning: passing argument 10 of ‘dtrsm_’ discards ‘const’ qualifier from pointer target type [-Wdiscarded-qualifiers] 510 | dtrsm_(&SIDE, &UPLO, &TRANS, &DIAG, &n, &di, &D1, low, &n, parr_b[i0], &n); | ~~~~~~^~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/mp/mp2.c:24: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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); | ~~~~~~~~^ [92/109] /usr/bin/gcc -Dccsdt_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/ccsdt -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ccsdt -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ccsdt/CMakeFiles/ccsdt.dir/rccsdt.c.o -MF ccsdt/CMakeFiles/ccsdt.dir/rccsdt.c.o.d -o ccsdt/CMakeFiles/ccsdt.dir/rccsdt.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ccsdt/rccsdt.c [93/109] /usr/bin/gcc -Dagf2_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/agf2 -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/agf2 -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT agf2/CMakeFiles/agf2.dir/ragf2.c.o -MF 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-fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT agf2/CMakeFiles/agf2.dir/uagf2.c.o -MF agf2/CMakeFiles/agf2.dir/uagf2.c.o.d -o agf2/CMakeFiles/agf2.dir/uagf2.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/agf2/uagf2.c [95/109] /usr/bin/gcc -Dri_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/ri -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ri -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 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-I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o -MF dft/CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o.d -o dft/CMakeFiles/xcfun_itrf.dir/xcfun_itrf.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/xcfun_itrf.c [97/109] /usr/bin/gcc -Dxc_itrf_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o -MF dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o.d -o dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/dft/libxc_itrf.c [98/109] /usr/bin/gcc -Dpdft_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/pdft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pdft -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT pdft/CMakeFiles/pdft.dir/nr_numint.c.o -MF pdft/CMakeFiles/pdft.dir/nr_numint.c.o.d -o pdft/CMakeFiles/pdft.dir/nr_numint.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pdft/nr_numint.c In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/pdft/nr_numint.c:33: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:30:9: warning: ‘SIMDD’ redefined 30 | #define SIMDD 8 | ^~~~~ In file included from /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/gto/grid_ao_drv.h:23: /usr/include/cint.h:153:9: note: this is the location of the previous definition 153 | #define SIMDD QCINT_SIMDD | ^~~~~ [99/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=mcscf/CMakeFiles/mcscf.dir/link.d -Wl,-soname,libmcscf.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libmcscf.so mcscf/CMakeFiles/mcscf.dir/nevpt_contract.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib 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-mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=mp/CMakeFiles/mp.dir/link.d -Wl,-soname,libmp.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libmp.so mp/CMakeFiles/mp.dir/mp2.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : [101/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=ri/CMakeFiles/ri.dir/link.d -Wl,-soname,libri.so -o 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-specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -fstack-protector-strong -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=agf2/CMakeFiles/agf2.dir/link.d -Wl,-soname,libagf2.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libagf2.so agf2/CMakeFiles/agf2.dir/ragf2.c.o agf2/CMakeFiles/agf2.dir/uagf2.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib 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-DNDEBUG -shared -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 -Wl,--dependency-file=dft/CMakeFiles/xc_itrf.dir/link.d -Wl,-soname,libxc_itrf.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libxc_itrf.so dft/CMakeFiles/xc_itrf.dir/libxc_itrf.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 -lxc /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : [104/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=cc/CMakeFiles/cc.dir/link.d -Wl,-soname,libcc.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcc.so cc/CMakeFiles/cc.dir/ccsd_pack.c.o cc/CMakeFiles/cc.dir/ccsd_grad.c.o cc/CMakeFiles/cc.dir/ccsd_t.c.o cc/CMakeFiles/cc.dir/ccsd_t_lambda.c.o cc/CMakeFiles/cc.dir/uccsd_t.c.o 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-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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=dft/CMakeFiles/dft.dir/link.d -Wl,-soname,libdft.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libdft.so dft/CMakeFiles/dft.dir/CxLebedevGrid.c.o dft/CMakeFiles/dft.dir/grid_basis.c.o dft/CMakeFiles/dft.dir/nr_numint.c.o dft/CMakeFiles/dft.dir/r_numint.c.o dft/CMakeFiles/dft.dir/numint_uniform_grid.c.o dft/CMakeFiles/dft.dir/xc_deriv.c.o dft/CMakeFiles/dft.dir/nr_numint_sparse.c.o dft/CMakeFiles/dft.dir/multigrid.c.o dft/CMakeFiles/dft.dir/grid_common.c.o dft/CMakeFiles/dft.dir/grid_collocate.c.o dft/CMakeFiles/dft.dir/grid_integrate.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libpbc.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : [107/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=pdft/CMakeFiles/pdft.dir/link.d -Wl,-soname,libpdft.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libpdft.so pdft/CMakeFiles/pdft.dir/nr_numint.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libdft.so /usr/lib64/libflexiblas.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libpbc.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libcgto.so -lcint /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libnp_helper.so /usr/lib64/libflexiblas.so /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : [108/109] /usr/bin/gcc -Dccsdt_EXPORTS -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/redhat-linux-build/ccsdt -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ccsdt -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/include -I/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -std=gnu99 -fPIC -fopenmp -MD -MT ccsdt/CMakeFiles/ccsdt.dir/rccsdtq.c.o -MF ccsdt/CMakeFiles/ccsdt.dir/rccsdtq.c.o.d -o ccsdt/CMakeFiles/ccsdt.dir/rccsdtq.c.o -c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ccsdt/rccsdtq.c /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/ccsdt/rccsdtq.c:2118:13: warning: ‘apply_omega_local’ defined but not used [-Wunused-function] 2118 | static void apply_omega_local(double *y, const double *x, int64_t tuples[24][4], int ntuples) | ^~~~~~~~~~~~~~~~~ [109/109] : && /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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -fno-omit-frame-pointer -mno-omit-leaf-frame-pointer -msse3 -O2 -g -DNDEBUG -shared -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 -Wl,--dependency-file=ccsdt/CMakeFiles/ccsdt.dir/link.d -Wl,-soname,libccsdt.so -o /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/libccsdt.so ccsdt/CMakeFiles/ccsdt.dir/rccsdt.c.o ccsdt/CMakeFiles/ccsdt.dir/uccsdt.c.o ccsdt/CMakeFiles/ccsdt.dir/rccsdtq.c.o -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib -L/builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/deps/lib64 /usr/lib/gcc/x86_64-redhat-linux/16/libgomp.so /usr/lib64/libpthread.a && : + RPM_EC=0 ++ jobs -p + exit 0 Executing(%install): /bin/sh -e /var/tmp/rpm-tmp.J0st3p + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-build + '[' /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT '!=' / ']' + rm -rf /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT ++ dirname /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT + mkdir -p /builddir/build/BUILD/python-pyscf-2.14.0-build + mkdir /builddir/build/BUILD/python-pyscf-2.14.0-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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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-2.14.0 ++ 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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/tdscf/test/test_tddks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/tdscf/test/test_lr_eig.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/tdscf/test/test_lr_eig.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/tddft/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/symm/test/test_geom.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/symm/test/test_d2h_conventions.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/symm/test/test_d2h_conventions.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/symm/test/test_basis.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/soscf/ciah.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/soscf/bfgs.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/soscf/bfgs.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/soscf/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/test/test_dm_screening.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/test/test_dm_screening.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/test/test_sgx.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/uks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/uks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/uhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/uhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/rks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/rks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/rhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/rhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/test/test_uks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/test/test_uks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/test/test_uhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/test/test_rks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/test/test_rks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/sgx/grad/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/sgx/grad/test/test_rhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/uhf_symm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/stability.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/smearing.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/smearing.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/rohf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/test/test_ghf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/test/test_dispersion.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/test/test_dispersion.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/test/test_diis.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/test/test_diis.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/test/test_diffuse_orbital.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/scf/test/test_diffuse_orbital.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/scf/test/test_dhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/symm/test/test_basis.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/soscf/kciah.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/soscf/kciah.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/soscf/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/soscf/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/scf/uhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/stability.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/scf/smearing.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/smearing.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/scf/scfint.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/scfint.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/scf/rsjk.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/rsjk.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/scf/rohf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_slabdipole.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/test/test_slabdipole.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_pbc_scf_diffuse_orbital.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/scf/test/test_pbc_scf_diffuse_orbital.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/mp/test/test_dm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/stability.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/stability.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/kpipek.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/kpipek.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/interpolation.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/interpolation.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/base.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/base.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lo/test/test_kpipek.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lo/test/test_kpipek.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/lib/linalg_helper.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/lib/test/test_kpts.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/kurpa.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/kurpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/kuqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/kuqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/kugw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/kugw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/kuevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/kuevgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/krqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/krqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/krpa.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/krpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/krgw_cd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/krgw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/krevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/krevgw.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/gw_slow.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/gw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/gw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_kurpa.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_kurpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_kuqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_kuqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_kugw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_kugw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_kuevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_kuevgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_krqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_krqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_krpa.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_krpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_krgw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_krgw_ac.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_krgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_krevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_krevgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gw/test/test_gw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gw/test/test_gw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/pbc/gto/neighborlist.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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/ppnl_velgauge.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gto/pseudo/ppnl_velgauge.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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/pseudo/test/test_pp_velgauge.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/gto/pseudo/test/test_pp_velgauge.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/pbc/dft/__init__.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_uks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_multigrid.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mrpt/nevpt2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mrpt/dfnevpt2.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mrpt/dfnevpt2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mrpt/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mrpt/test/test_nevpt2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mrpt/test/test_dfnevpt2.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mrpt/test/test_dfnevpt2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mp/ump2.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mp/dfgmp2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mp/cabs.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mp/cabs.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mp/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mp/test/test_dfmp2.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/mp/test/test_cabs.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/mp/test/test_cabs.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/md/integrators.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lo/vvo.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/lo/tools.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lo/tools.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/lo/stability.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lo/stability.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/lo/pipek.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lo/test/test_cholesky.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/lo/test/test_boys.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lo/test/test_boys.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/lib/scipy_helper.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/urpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/uqsgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/uqsgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/uqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/uqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/ugw_exact_df.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/ugw_exact_df.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/ugw_cd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/ugw_cd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/ugw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/ugw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/uevgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/uevgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/uevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/uevgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/rpa.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/rpa.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/qsgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/qsgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/qsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/qsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/gw_slow.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/gw_slow.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/gw_exact_df.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/gw_exact_df.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/gw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/gw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/evgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/evgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/evgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/evgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/bse.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/bse.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/utils/gw_np_helper.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/utils/gw_np_helper.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/utils/ac_grid.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/utils/ac_grid.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/utils/__init__.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/utils/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_uqsgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_uqsgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_uqsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_uqsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_ugw_exact_df.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_ugw_exact_df.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_ugw_cd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_ugw_cd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_ugw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_ugw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_ugw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_ugw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_uevgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_uevgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_uevgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_uevgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_qsgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_qsgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_qsgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_qsgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_gw_exact_df.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_gw_exact_df.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_gw_cd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_gw_cd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_gw_ac.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_gw_ac.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_gw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_gw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_evgw_exact.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_evgw_exact.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_evgw.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_evgw.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gw/test/test_bse.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gw/test/test_bse.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gto/ppnl_velgauge.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/ppnl_velgauge.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gto/pp_int.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/test/test_tao.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/gto/test/test_ppnl_velgauge.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/test/test_ppnl_velgauge.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/ukspu.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/ukscasci.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/ukscasci.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/uks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/uccsd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/ucasci.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/ucasci.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/tduks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/lagrange.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/kscasci.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/kscasci.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/dispersion.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/test/test_uhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_uhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/test/test_rhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_rhf.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/test/test_ump2.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_uks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/test/test_ucisd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_ucisd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/grad/test/test_ucasci.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_ucasci.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/grad/test/test_rks.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/geomopt/berny_solver.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/geomopt/ase_solver.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/geomopt/ase_solver.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/geomopt/addons.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/geomopt/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/geomopt/test/test_pbc_geomopt_ase.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/geomopt/test/test_pbc_geomopt_ase.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/fci/__init__.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_uhf.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_spin1_symm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/dft/xc/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/dft/test/test_dks.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/dft/test/test_dks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/dft/test/test_xcfun.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/dft/test/test_gks.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/dft/test/test_dftu.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/df/__init__.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/df/test/test_df.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/df/test/test_df.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/df/test/test_outcore.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_addons.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/uintermediates.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/uccsdt_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/uccsdt_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/uccsdt.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/uccsdt.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/uccsd_t_slow.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rintermediates.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsdtq_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rccsdtq_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsdtq.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rccsdtq.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsdt_q.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rccsdt_q.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsdt_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rccsdt_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsdt.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/rccsdt.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/rccsd_slow.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/__init__.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_uccsdt_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_uccsdt_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_uccsdt.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_uccsdt.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_uccsd.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_rccsdtq_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_rccsdtq_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_rccsdtq.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_rccsdtq.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_rccsdt_q.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_rccsdt_q.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_rccsdt_highm.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_rccsdt_highm.py + for f in $(find pyscf -name \*.py) + install -D -p -m 644 pyscf/cc/test/test_rccsdt.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/cc/test/test_rccsdt.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_dfuccsd.py /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/qzp-dkh.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/qavg-vszps.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/qavg-vszps.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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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/ecp-q-vszp.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ecp-q-vszp.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/dzvp2.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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_36_core/ccECP_cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pVTZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pVQZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pVDZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pV6Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_cc-pV5Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVTZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVQZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pVDZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pV6Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP_aug-cc-pV5Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_36_core/ccECP.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVTZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVQZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pVDZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pV6Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_cc-pV5Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVTZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVTZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVQZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVQZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVDZ.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pVDZ.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pV6Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pV6Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pV5Z.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP_aug-cc-pV5Z.dat + for f in $(find pyscf -name \*.dat) + install -D -p -m 644 pyscf/gto/basis/ccecp-basis/ccECP_28_core/ccECP.dat /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/ccecp-basis/ccECP_28_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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/data/gyromagnetic_ratio.dat ++ find pyscf -name '*.json' + for f in $(find pyscf -name \*.json) + install -D -p -m 644 pyscf/tools/test/qcschema_result.json /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/tools/test/qcschema_result.json + for f in $(find pyscf -name \*.json) + install -D -p -m 644 pyscf/lib/redhat-linux-build/CMakeFiles/InstallScripts.json /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/redhat-linux-build/CMakeFiles/InstallScripts.json + for f in $(find pyscf -name \*.json) + install -D -p -m 644 pyscf/gto/basis/bse_meta.json /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/gto/basis/bse_meta.json ++ find pyscf -name '*.so' + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libccsdt.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libccsdt.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libpdft.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libpdft.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libxcfun_itrf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libxcfun_itrf.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libxc_itrf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libxc_itrf.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libagf2.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libagf2.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libri.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libri.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libmp.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libmp.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libcc.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libcc.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libmcscf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libmcscf.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libdft.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libdft.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libfci.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libfci.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libao2mo.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libao2mo.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libpbc.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libpbc.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libcvhf.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/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-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libcgto.so + for f in $(find pyscf -name \*.so) + install -D -p -m 755 pyscf/lib/libnp_helper.so /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/lib/libnp_helper.so + /usr/bin/find-debuginfo -j4 --strict-build-id -m -i --build-id-seed 2.14.0-2.fc46 --unique-debug-suffix -2.14.0-2.fc46.x86_64 --unique-debug-src-base python-pyscf-2.14.0-2.fc46.x86_64 --run-dwz --dwz-low-mem-die-limit 10000000 --dwz-max-die-limit 110000000 --remove-section .gnu.build.attributes -S debugsourcefiles.list /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0 find-debuginfo: starting Extracting debug info from 16 files DWARF-compressing 16 files sepdebugcrcfix: Updated 16 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-2.14.0-2.fc46.x86_64 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-2.14.0-build/BUILDROOT/usr/lib/debug/usr/lib64/python3.15 using python3.15 Bytecompiling .py files below /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15 using python3.15 + /usr/lib/rpm/redhat/brp-python-hardlink + /usr/bin/add-det --brp -j4 /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/__pycache__/post_scf.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/__pycache__/__config__.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/__pycache__/__all__.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/__pycache__/__init__.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/adc/__pycache__/uadc_ip.cpython-315.opt-1.pyc: rewriting with normalized contents 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/builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/x2c/test/__pycache__/test_x2c_hess.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/x2c/test/__pycache__/test_tdscf.cpython-315.opt-1.pyc: rewriting with normalized contents /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/x2c/__pycache__/x2c.cpython-315.pyc: replacing with normalized version /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/x2c/test/__pycache__/test_x2c.cpython-315.opt-1.pyc: replacing with normalized version /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/lib64/python3.15/site-packages/pyscf/x2c/test/__pycache__/test_x2c.cpython-315.pyc: replacing with normalized version Scanned 303 directories and 3965 files, processed 1554 inodes, 1554 modified (796 replaced + 758 rewritten), 0 unsupported format, 0 errors + /usr/bin/linkdupes --brp /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr Scanned 302 directories and 3965 files, considered 3965 files, read 305 files, linked 10 files, 0 errors sum of sizes of linked files: 244590 bytes Reading /builddir/build/BUILD/python-pyscf-2.14.0-build/SPECPARTS/rpm-debuginfo.specpart Executing(%check): /bin/sh -e /var/tmp/rpm-tmp.AaGoaa + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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 -m64 -march=x86-64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -mtls-dialect=gnu2 -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-2.14.0 + bash .github/workflows/run_tests.sh .github/workflows/run_tests.sh: line 12: python: command not found ============================= test session starts ============================== platform linux -- Python 3.15.0, pytest-9.1.1, pluggy-1.6.0 rootdir: /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0 configfile: pytest.ini plugins: cov-7.1.0, platformdirs-4.13.0 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 3608 items / 284 deselected / 3324 selected pyscf/adc/test/test_radc/test_approx_trans_mom_H2O.py .... pyscf/adc/test/test_radc/test_ea_H2O.py ...... pyscf/adc/test/test_radc/test_ea_N2.py ..... pyscf/adc/test/test_radc/test_ea_outcore_H2O.py .. pyscf/adc/test/test_radc/test_ee_H2O.py ..... pyscf/adc/test/test_radc/test_ee_N2.py .... pyscf/adc/test/test_radc/test_ee_df_H2O.py .... pyscf/adc/test/test_radc/test_ee_df_N2.py .... pyscf/adc/test/test_radc/test_ee_outcore_H2O.py .... pyscf/adc/test/test_radc/test_ip_H2O.py ..... pyscf/adc/test/test_radc/test_ip_N2.py ..... pyscf/adc/test/test_radc/test_ip_cvs_H2O.py ... pyscf/adc/test/test_radc/test_ip_cvs_N2.py ... pyscf/adc/test/test_radc/test_ip_ea_df_N2.py ...... pyscf/adc/test/test_radc/test_ip_outcore_H2O.py .... pyscf/adc/test/test_uadc/test_approx_trans_moments_CN.py ...... pyscf/adc/test/test_uadc/test_ea_N2.py .... pyscf/adc/test/test_uadc/test_ea_OH.py ..... pyscf/adc/test/test_uadc/test_ea_P.py ... pyscf/adc/test/test_uadc/test_ea_outcore_OH.py .. pyscf/adc/test/test_uadc/test_ee_CN.py ..... pyscf/adc/test/test_uadc/test_ee_F2.py ... pyscf/adc/test/test_uadc/test_ee_H2O.py ... pyscf/adc/test/test_uadc/test_ee_O2.py ... pyscf/adc/test/test_uadc/test_ee_OH.py .... pyscf/adc/test/test_uadc/test_ee_df_CN.py .... pyscf/adc/test/test_uadc/test_ee_df_F2.py ... pyscf/adc/test/test_uadc/test_ee_df_H2O.py .... pyscf/adc/test/test_uadc/test_ee_df_O2.py .... pyscf/adc/test/test_uadc/test_ee_df_OH.py ... pyscf/adc/test/test_uadc/test_ee_df_rohf_O2.py ... pyscf/adc/test/test_uadc/test_ee_df_rohf_OH.py ... pyscf/adc/test/test_uadc/test_ee_outcore_F2.py ... pyscf/adc/test/test_uadc/test_ee_outcore_H2O.py ... pyscf/adc/test/test_uadc/test_ee_outcore_O2.py ... pyscf/adc/test/test_uadc/test_ee_outcore_OH.py ... pyscf/adc/test/test_uadc/test_ee_outcore_rohf_OH.py ... pyscf/adc/test/test_uadc/test_ee_rohf_CN.py ... pyscf/adc/test/test_uadc/test_ee_rohf_O2.py ... pyscf/adc/test/test_uadc/test_ee_rohf_OH.py ... pyscf/adc/test/test_uadc/test_ip_N2.py ... pyscf/adc/test/test_uadc/test_ip_OH.py ..... pyscf/adc/test/test_uadc/test_ip_P.py ... pyscf/adc/test/test_uadc/test_ip_cvs_N2.py .. pyscf/adc/test/test_uadc/test_ip_cvs_OH.py .... pyscf/adc/test/test_uadc/test_ip_cvs_P.py .. pyscf/adc/test/test_uadc/test_ip_ea_df_OH.py ..... pyscf/adc/test/test_uadc/test_ip_outcore_OH.py .. pyscf/agf2/test/test_c_agf2.py .... pyscf/agf2/test/test_dfragf2_h2o.py ... pyscf/agf2/test/test_dfuagf2_beh.py ... pyscf/agf2/test/test_ragf2_h2o.py ....... pyscf/agf2/test/test_uagf2_beh.py ...... pyscf/ao2mo/test/test_addons.py ...... pyscf/ao2mo/test/test_incore.py .. pyscf/ao2mo/test/test_init.py .... pyscf/ao2mo/test/test_nrr_outcore.py output file: /dev/null .output file: /dev/null . pyscf/ao2mo/test/test_outcore.py .... pyscf/ao2mo/test/test_r_outcore.py output file: /dev/null ... pyscf/ao2mo/test/test_semi_incore.py .. pyscf/cc/test/test_2e.py . pyscf/cc/test/test_addons.py output file: /dev/null .... pyscf/cc/test/test_ccd.py output file: /dev/null .. pyscf/cc/test/test_ccsd_lambda.py output file: /dev/null .. pyscf/cc/test/test_ccsd_t.py output file: /dev/null CCSD(T) correction = -45.9602870517531 CCSD(T) correction = -45.960287051753 .CCSD(T) correction = -0.987569101397208 .converged SCF energy = -75.9570720864205 E(CCSD) = -76.10231441007028 E_corr = -0.14524232364977 CCSD(T) correction = -0.000995245367040082 cycle = 1 norm(lambda1,lambda2) = 0.0171331 cycle = 2 norm(lambda1,lambda2) = 0.00223325 cycle = 3 norm(lambda1,lambda2) = 0.000794722 cycle = 4 norm(lambda1,lambda2) = 0.000324442 cycle = 5 norm(lambda1,lambda2) = 8.01597e-05 cycle = 6 norm(lambda1,lambda2) = 1.80065e-05 cycle = 7 norm(lambda1,lambda2) = 4.25325e-06 cycle = 8 norm(lambda1,lambda2) = 8.16666e-07 cycle = 9 norm(lambda1,lambda2) = 2.6816e-07 cycle = 10 norm(lambda1,lambda2) = 4.55776e-08 cycle = 11 norm(lambda1,lambda2) = 2.46251e-08 cycle = 12 norm(lambda1,lambda2) = 1.84642e-08 cycle = 13 norm(lambda1,lambda2) = 1.48687e-08 cycle = 14 norm(lambda1,lambda2) = 7.41614e-09 .... pyscf/cc/test/test_dfccsd.py output file: /dev/null .............WARN: 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 WARN: HOMO 0.12402761907923 >= LUMO -0.47444934961885 output file: /dev/null ...........WARN: UCCSD detected DF being used in the HF object. MO integrals are computed based on the DF 3-index tensors. It's recommended to use dfuccsd.UCCSD for the DF-UCCSD calculations . pyscf/cc/test/test_eom_gccsd.py output file: /dev/null . does not have attributes converged ....output file: /dev/null .. does not have attributes converged .. WARN: Non-zero imaginary part found in GCCSD energy (84.68956216244925-13.187223077676947j) ERROR: t3p2 imds has not been strictly checked for use with complex integrals ERROR: t3p2 imds has not been strictly checked for use with complex integrals WARN: Non-zero imaginary part found in GCCSD energy (-13810365.375301016-210343463.53772625j) .... pyscf/cc/test/test_eom_rccsd.py ..............................output file: /dev/null ....................ERROR: t3p2 imds has not been strictly checked for use with complex integrals .... pyscf/cc/test/test_eom_uccsd.py ................... pyscf/cc/test/test_fno.py does not have attributes delta_emp2 output file: /dev/null .. does not have attributes delta_emp2 output file: /dev/null .. pyscf/cc/test/test_fno_uhf.py does not have attributes delta_emp2 output file: /dev/null .. pyscf/cc/test/test_gccsd.py WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 output file: /dev/null ..converged SCF energy = -76.009099108596 E(CCSD) = -76.20434923484618 E_corr = -0.1952501262502166 converged SCF energy = -76.0090991085844 = 7.0618622e-11 2S+1 = 1 E(GCCSD) = -76.20434924084019 E_corr = -0.195250132255795 E(GCCSD) = -76.20434924084019 E_corr = -0.1952501322557949 converged SCF energy = -76.0578352218393 = 9.8411782e-06 2S+1 = 1.0000197 E(GCCSD) = -76.25310567607589 E_corr = -0.1952704542366277 . WARN: HOMO -0.216813213441081 >= LUMO -0.216813213441082 converged SCF energy = -149.627307387256 = 2.0331856 2S+1 = 3.0220427 E(GCCSD) = -149.9760061338171 E_corr = -0.3486987465609862 E(GCCSD) = -149.9795382968021 E_corr = -0.3522309095460547 E(GCCSD) = -149.9785838870176 E_corr = -0.3512764997615397 E(GCCSD) = -149.9785838870176 E_corr = -0.3512764997615396 ....E(GCCSD) = 31.84843556687876 E_corr = -1.485966850067685 .Overwritten attributes get_hcore of converged SCF energy = -99.4674407240571 = 0.052833979 2S+1 = 1.1006071 E(GCCSD) = -99.60213879951007 E_corr = -0.134698075452966 .output file: /dev/null .WARN: HOMO 0.12399495943726 >= LUMO -0.474582388935666 output file: /dev/null .... pyscf/cc/test/test_gccsd_lambda.py converged SCF energy = -75.9747238131997 E(CCSD) = -76.11920382540407 E_corr = -0.1444800122043571 WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 converged SCF energy = -75.7241380234558 = 2.0016216 2S+1 = 3.0010808 E(UCCSD) = -75.83457183928115 E_corr = -0.1104338158253582 . WARN: HOMO 0.12399495943726 >= LUMO -0.474582388935666 converged SCF energy = -75.7263969090357 = 2.0038016 2S+1 = 3.0025333 . pyscf/cc/test/test_gccsd_t.py WARN: HOMO 0.155211550335933 >= LUMO -0.461751483408138 output file: /dev/null ... pyscf/cc/test/test_h2o.py output file: /dev/null ....... pyscf/cc/test/test_momgfccsd.py ............. 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 ...WARN: 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 .............WARN: RCCSD method does not support ROHF method. ROHF object is converted to UHF object and UCCSD method is called. .... pyscf/cc/test/test_rccsd_lambda.py output file: /dev/null .... pyscf/cc/test/test_rccsd_t_lambda.py output file: /dev/null .. pyscf/cc/test/test_rccsdt.py WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. output file: /dev/null ....WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. ..WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. does not have attributes e_corr_ss e_corr_os WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oovv` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. WARN: A large `blksize_oooo` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdt_highm.RCCSDT` instead. .WARN: RCCSDT method does not support ROHF method. ROHF object is converted to UHF object and UCCSDT method is called. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. ....converged SCF energy = -1.50915811289345 WARN: RCCSDT method does not support ROHF method. ROHF object is converted to UHF object and UCCSDT method is called. _make_eris_incore_UCCSDT WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. UCCSDT converged E(UCCSDT) = -1.557107575166924 E_corr = -0.04794946227346961 E_corr(same-spin) = -0.00512299172970249 E_corr(oppo-spin) = -0.0428264705437671 converged SCF energy = -1.05593934076008 WARN: RCCSDT method does not support ROHF method. ROHF object is converted to UHF object and UCCSDT method is called. _make_eris_incore_UCCSDT WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. UCCSDT converged E(UCCSDT) = -1.066803170854673 E_corr = -0.01086383009459053 E_corr(same-spin) = -0.0108638300945905 E_corr(oppo-spin) = 0 . pyscf/cc/test/test_rccsdt_highm.py output file: /dev/null ...... does not have attributes e_corr_ss e_corr_os .WARN: RCCSDT method does not support ROHF method. ROHF object is converted to UHF object and UCCSDT method is called. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. ... pyscf/cc/test/test_rccsdt_q.py output file: /dev/null .. pyscf/cc/test/test_rccsdtq.py WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. output file: /dev/null ...WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. .WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. ..WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. does not have attributes e_corr_ss e_corr_os WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. ....converged SCF energy = -8.14762185515744 _make_eris_incore_RCCSDTQ WARN: A large `blksize` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.rccsdtq_highm.RCCSDTQ` instead. RCCSDTQ converged E(RCCSDTQ) = -8.186238648824439 E_corr = -0.03861679366700393 E_corr(same-spin) = -9.8101054511571e-05 E_corr(oppo-spin) = -0.0385186926124924 . pyscf/cc/test/test_rccsdtq_highm.py output file: /dev/null ...... does not have attributes e_corr_ss e_corr_os ... pyscf/cc/test/test_uccsd.py WARN: HOMO 0.12399495943726 >= LUMO -0.474582388935665 output file: /dev/null output file: /dev/null ....................WARN: HOMO 0.12402761907923 >= LUMO -0.47444934961885 .. pyscf/cc/test/test_uccsd_lambda.py WARN: HOMO 0.123994959437263 >= LUMO -0.474582388935666 converged SCF energy = -75.7263969090357 = 2.0038016 2S+1 = 3.0025333 .. pyscf/cc/test/test_uccsd_t.py WARN: HOMO 0.155211550335935 >= LUMO -0.461751483408134 output file: /dev/null . WARN: Non-zero imaginary part of UCCSD(T) energy was found (-0.05609241571833844-0.010096801094372377j) UCCSD(T) correction = -0.0560924157183384 .converged SCF energy = -75.9495029242517 E(CCSD) = -76.10205527224473 E_corr = -0.1525523479930581 E(UCCSD) = -76.10205527151867 E_corr = -0.1525523472669848 UCCSD(T) correction = -0.00116168783837382 . pyscf/cc/test/test_uccsdt.py WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: HOMO 0.123994959437263 >= LUMO -0.474582388935665 WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. output file: /dev/null output file: /dev/null .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. ...WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. does not have attributes e_corr_ss e_corr_os WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. ....WARN: UCCSDT does not support density fitting. The ERIs have been rebuilt in-core, and the UCCSDT calculation will proceed without density fitting. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .WARN: HOMO 0.12402761907923 >= LUMO -0.47444934961885 WARN: UCCSDT does not support density fitting. The ERIs have been rebuilt in-core, and the UCCSDT calculation will proceed without density fitting. WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. .. pyscf/cc/test/test_uccsdt_highm.py WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 WARN: A large `blksize_v_aaa` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. WARN: A large `blksize_v_aab` is being used, which may cause large memory consumption for storing contraction intermediates. If memory is sufficient, consider using `pyscf.cc.uccsdt_highm.UCCSDT` instead. output file: /dev/null output file: /dev/null ... does not have attributes e_corr_ss e_corr_os ......WARN: UCCSDT does not support density fitting. The ERIs have been rebuilt in-core, and the UCCSDT calculation will proceed without density fitting. .WARN: HOMO 0.124027619079231 >= LUMO -0.47444934961885 WARN: UCCSDT does not support density fitting. The ERIs have been rebuilt in-core, and the UCCSDT calculation will proceed without density fitting. .. pyscf/ci/test/test_cisd.py .....converged SCF energy = -75.9839484981053 converged SCF energy = -75.9839484981057 E(RCISD_Scanner) = -76.11407702150429 E_corr = -0.1301285233985916 .....output file: /dev/null ..converged SCF energy = -2.80778395753997 = 0 2S+1 = 1 .converged SCF energy = -75.9839484981053 converged SCF energy = -75.9839484981057 E(RCISD_Scanner) = -76.11407702117249 E_corr = -0.1301285230668308 converged SCF energy = -75.9797437122863 E(RCISD_Scanner) = -76.10463428965399 E_corr = -0.1248905773676934 ...converged SCF energy = -74.9630631297276 RCISD root 0 E = -74.97957319008324 RCISD root 1 E = -74.4223097377598 RCISD root 0 E = -74.99171437606925 RCISD root 1 E = -74.52184774467388 RCISD root 0 E = -74.97957052564574 RCISD root 1 E = -74.51172556789618 RCISD root 0 E = -74.96774861270048 RCISD root 1 E = -74.40678479500477 .. pyscf/ci/test/test_gcisd.py ........output file: /dev/null ..output file: /dev/null .WARN: HOMO 0.123994959437259 >= LUMO -0.474582388935666 output file: /dev/null ..converged SCF energy = -74.9630631297275 GCISD root 0 E = -74.98930350089023 GCISD root 1 E = -74.58506475379195 GCISD root 2 E = -74.54980774039194 GCISD root 0 E = -74.9857970712001 GCISD root 1 E = -74.58506475379194 GCISD root 2 E = -74.54980481455463 . 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. WARN: HOMO -0.116251101461924 >= LUMO -0.805298973423358 WARN: HOMO -1.05890155659614 >= LUMO -1.1476716271375 output file: /dev/null ....WARN: HOMO 0.426381156259214 >= LUMO -0.393077639330973 output file: /dev/null .converged SCF energy = -74.9630631297287 = 1.6253665e-12 2S+1 = 1 UCISD root 0 E = -74.9714593463307 UCISD root 1 E = -74.54243831698476 UCISD root 0 E = -74.98256256756446 UCISD root 1 E = -74.54979573092952 UCISD root 0 E = -74.96562499175654 UCISD root 1 E = -74.52709834846858 UCISD root 0 E = -74.96775221800988 UCISD root 1 E = -74.4588014544935 .converged SCF energy = -75.9832108869505 WARN: DF-UCISD for DFHF method is not available. Normal UCISD method is called. E(UCISD) = -76.11313743099856 E_corr = -0.1299265440480349 . WARN: HOMO 0.12402761907923 >= LUMO -0.474449349618849 converged SCF energy = -75.7256085746604 = 2.0037873 2S+1 = 3.0025238 WARN: DF-UCISD for DFHF method is not available. Normal UCISD method is called. E(UCISD) = -75.83072989907383 E_corr = -0.1051213244134434 . pyscf/df/test/test_addons.py .. WARN: Even tempered Gaussians are generated as DF auxbasis for He . WARN: Even tempered Gaussians are generated as DF auxbasis for C1 . pyscf/df/test/test_df.py .WARN: Value of _cderi is ignored. DF integrals will be saved in file /tmp/tmpegxc_9bu . ...... pyscf/df/test/test_df_grad.py ......... WARN: HOMO -0.402207725211074 >= LUMO -0.402207725211073 converged SCF energy = -75.3510315748547 = 0.75157967 2S+1 = 2.001579 WARN: HOMO -0.402204175673418 >= LUMO -0.402204175673418 converged SCF energy = -75.3510128482145 = 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 ---------------------------------------------- --------------- DFUKS gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 0.0533109201 1 H 0.0000000000 0.0675360288 -0.0266615259 2 H -0.0000000000 -0.0675360288 -0.0266615259 ---------------------------------------------- --------------- DFUKS gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 0.0533595286 1 H 0.0000000000 0.0675209897 -0.0266509120 2 H -0.0000000000 -0.0675209897 -0.0266509120 ---------------------------------------------- --------------- DFUKS gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 0.0533109201 1 H 0.0000000000 0.0675360288 -0.0266615259 2 H -0.0000000000 -0.0675360288 -0.0266615259 ---------------------------------------------- --------------- DFUKS gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 0.0533189572 1 H 0.0000000000 0.0675362420 -0.0266594786 2 H -0.0000000000 -0.0675362420 -0.0266594786 ---------------------------------------------- .. pyscf/df/test/test_df_hessian.py ........ 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 = -76.2512755090844 converged SCF energy = -76.2660138490057 converged SCF energy = -76.2604853866394 converged SCF energy = -76.2549588253388 converged SCF energy = -76.2475930404478 converged SCF energy = -76.2420709291429 converged SCF energy = -76.2365507310692 Uresp = 5.892604, chi0 = -0.087351, chif = -0.057668 .converged SCF energy = -76.2512755090842 = 1.135092e-12 2S+1 = 1 converged SCF energy = -76.2660138490057 = -4.4408921e-15 2S+1 = 1 converged SCF energy = -76.2604853866395 = -8.8817842e-15 2S+1 = 1 converged SCF energy = -76.2549588253389 = -6.2172489e-15 2S+1 = 1 converged SCF energy = -76.2475930404478 = -4.4408921e-15 2S+1 = 1 converged SCF energy = -76.2420709291428 = -3.5527137e-15 2S+1 = 1 converged SCF energy = -76.2365507310693 = -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: HOMO -0.426962052077927 >= LUMO -0.426962052077927 WARN: alpha-B1 HOMO -0.426962052077927 > system LUMO -0.426962052077927 ..WARN: HOMO -0.402195769494032 >= LUMO -0.402195769494032 WARN: alpha-B1 HOMO -0.402195769494032 > system LUMO -0.402195769494032 ..WARN: HOMO -0.426962052077928 >= LUMO -0.426962052077928 WARN: alpha-B1 HOMO -0.426962052077928 > system LUMO -0.426962052077928 .WARN: HOMO -0.429615333437159 >= LUMO -0.429615333437154 ..WARN: HOMO -0.402195769494033 >= LUMO -0.402195769494033 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 ...................... pyscf/dft/test/test_numint2c.py .... pyscf/dft/test/test_r_numint.py ....... pyscf/dft/test/test_xc_deriv.py .............ss.. 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 = -5.4493458923137 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 .converged SCF energy = -8.02332500600903 ..converged SCF energy = 2.316702515009 CASCI E = 2.65619565854096 E(CI) = 2.21521464944096 S^2 = 2.0000000 CASCI E = 2.65619565854096 E(CI) = 2.21521464944096 S^2 = 2.0000000 CASCI E = 2.89999510683565 E(CI) = 2.45901409773565 S^2 = 0.0000000 CASCI E = 2.89999510683565 E(CI) = 2.45901409773565 S^2 = 0.0000000 .converged SCF energy = -108.677513841467 CASCI E = -108.683383594712 E(CI) = -10.0100865091894 S^2 = 5.9999999 CASCI E = -108.683383599061 E(CI) = -10.0100865135386 S^2 = 6.0000000 .converged SCF energy = -149.528366066495 CASCI E = -149.568276497070 E(CI) = -12.0439195615460 S^2 = 2.0000000 CASCI E = -149.568276497070 E(CI) = -12.0439195615460 S^2 = 2.0000000 CASCI E = -149.568276497070 E(CI) = -12.0439195615460 S^2 = 2.0000000 .converged SCF energy = 0.951830724693638 . pyscf/fci/test/test_spin1_symm.py ....converged SCF energy = -75.3005074778385 CASCI E = -75.4345364744248 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 ... 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/geomopt/test/test_pbc_geomopt_ase.py ss pyscf/grad/test/test_casci.py output file: /dev/null .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 solver. First state is used to compute the Fock matrix and natural orbitals in active space. WARN: Mulitple states found in CASCI solver. First state is used to compute the Fock matrix and natural orbitals in active space. .........converged SCF energy = -1.0811041759816 CASCI E = -1.09796314384443 E(CI) = -1.59144800869320 S^2 = 0.0000000 --------- CASCI gradients for state 0 ---------- x y z 0 H 0.0000103000 0.0788925891 -0.0000381100 1 H -0.0000103000 -0.0788925891 0.0000381100 ---------------------------------------------- ....converged SCF energy = -108.835774209929 CASCI E = -108.929969056254 E(CI) = -5.41670929735658 S^2 = 0.0000000 WARN: Unable to to identify input symmetry using original axes. Different symmetry axes will be used. --------- SymAdaptedCASCI gradients for state 0 ---------- x y z 0 N 0.0000000000 0.0000000000 -0.1651242837 1 N 0.0000000000 0.0000000000 0.1651242837 ---------------------------------------------- ... pyscf/grad/test/test_casscf.py output file: /dev/null ..Overwritten attributes e_tot converged of does not have attributes ci conv_tol ......... pyscf/grad/test/test_ccsd.py output file: /dev/null .output file: /dev/null ..converged SCF energy = -108.835774209929 E(CCSD) = -109.0871974240834 E_corr = -0.2514232141542893 WARN: Unable to to identify input symmetry using original axes. Different symmetry axes will be used. --------------- CCSD gradients --------------- x y z 0 N 0.0000000000 0.0000000000 -0.1444020487 1 N 0.0000000000 0.0000000000 0.1444020487 ---------------------------------------------- ... pyscf/grad/test/test_ccsd_t.py output file: /dev/null .. pyscf/grad/test/test_cisd.py does not have attributes state output file: /dev/null . does not have attributes state ....converged SCF energy = -108.835774209929 E(RCISD) = -109.0670408144826 E_corr = -0.2312666045536065 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 .. pyscf/grad/test/test_h2o.py output file: /dev/null output file: /dev/null output file: /dev/null ....WARN: HOMO 0.123994959437259 >= LUMO 0.123994959437259 .......WARN: HOMO 0.0219877438540736 >= LUMO 0.0219877438540732 .WARN: HOMO -0.402204175077096 >= LUMO -0.402204175077097 . pyscf/grad/test/test_hf.py output file: /dev/null ....... pyscf/grad/test/test_lpdft.py .......... pyscf/grad/test/test_mcpdft.py .... pyscf/grad/test/test_metagga_mcpdft.py ..... 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 = -0.126361891879915 E(SCS-RMP2) = -76.1102537694334 E_corr = -0.125922001021287 --------------- 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 = -0.274240747956733 E(SCS-RMP2) = -109.098212333674 E_corr = -0.262438123744905 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 ---------------------------------------------- ... pyscf/grad/test/test_mspdft.py ... pyscf/grad/test/test_pdft_diatomic_gradients.py ............ pyscf/grad/test/test_pdft_h2co.py .. pyscf/grad/test/test_rhf.py output file: /dev/null .ECP 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 ......... pyscf/grad/test/test_rks.py output file: /dev/null ............converged SCF energy = -99.7487247854225 --------------- RKS gradients --------------- x y z 0 H 0.0000000000 0.0000000000 -0.0026893525 1 F 0.0000000000 0.0000000000 0.0026933210 ---------------------------------------------- converged SCF energy = -99.7487249063969 --------------- RKS gradients --------------- x y z 0 H -0.0000000000 0.0000000000 -0.0026893167 1 F 0.0000000000 0.0000000000 0.0026891140 ---------------------------------------------- ... 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 ..converged SCF energy = -75.5783963795897 --------------- ROHF gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 0.0028164588 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 ..converged SCF energy = -75.9241364498461 --------------- 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 = -99.5748529729376 --------------- ROKS gradients --------------- x y z 0 H -0.0000000000 -0.0000000000 -0.1479101547 1 F 0.0000000000 0.0000000000 0.1479140855 ---------------------------------------------- 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 Excitation energies (eV) [6.08166519] WARN: Unable to to identify input symmetry using original axes. Different symmetry axes will be used. --------- TDA gradients for state 1 ---------- x y z 0 N 0.0000000000 0.0000000000 0.1127031207 1 N 0.0000000000 0.0000000000 -0.1127031207 ---------------------------------------------- .WARN: state=0 found in the input. Gradients of ground state is computed. .... pyscf/grad/test/test_tdrks_grad.py ....... pyscf/grad/test/test_tduhf_grad.py WARN: HOMO -0.657640956457276 >= LUMO -0.657640956457278 output file: /dev/null .. pyscf/grad/test/test_tduks_grad.py WARN: HOMO -0.378610208755899 >= LUMO -0.378610208755899 WARN: HOMO -0.402961503965004 >= LUMO -0.402961503965006 output file: /dev/null ....WARN: HOMO -0.525399157384648 >= LUMO -0.52539915738465 .. pyscf/grad/test/test_ucasci.py ................................--------- UCASCI gradients ---------- x y z 0 H 0.0000000000 -0.0579376936 -0.0579376936 1 H 0.0000000000 0.0761236330 -0.0181859394 2 H 0.0000000000 -0.0181859394 0.0761236330 ---------------------------------------------- .. pyscf/grad/test/test_ucisd.py WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 does not have attributes state output file: /dev/null .WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 .. pyscf/grad/test/test_uhf.py WARN: HOMO 0.426371235761401 >= LUMO 0.426371235761401 WARN: HOMO -0.0655933359771037 >= LUMO -0.0655933359771037 output file: /dev/null output file: /dev/null .WARN: HOMO 0.426381156259215 >= LUMO 0.426381156259215 WARN: HOMO -0.0656000550145188 >= LUMO -0.0656000550145188 . WARN: HOMO -0.474582388935665 >= LUMO -0.474582388935665 converged SCF energy = -75.5805198440488 = 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 = 2.220446e-16 2S+1 = 1 --------------- UHF gradients --------------- x y z 0 He 0.0000000000 0.0000000000 0.0000000000 ---------------------------------------------- .converged SCF energy = -75.9839484981057 = -2.6645353e-15 2S+1 = 1 --------------- UHF gradients --------------- x y z 0 O -0.0000000000 -0.0000000000 -0.0241134210 1 H -0.0000000000 0.0043969057 0.0120567105 2 H 0.0000000000 -0.0043969057 0.0120567105 ---------------------------------------------- . pyscf/grad/test/test_uks.py WARN: HOMO -0.402204175673419 >= LUMO -0.402204175673419 output file: /dev/null ...WARN: HOMO -0.426968666148786 >= LUMO -0.426968666148784 WARN: HOMO -0.40355616484561 >= LUMO -0.40355616484561 .WARN: HOMO -0.412606810789272 >= LUMO -0.412606810789272 .WARN: HOMO -0.402237385896592 >= LUMO -0.402237385896592 ... WARN: HOMO 0.0161551324163094 >= LUMO 0.0161551324163094 converged SCF energy = -99.5749115402542 = 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 = -99.5749116443586 = 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 WARN: HOMO 0.0996094229091568 >= LUMO -0.374043645811533 converged SCF energy = -112.458697679853 = 2.0271776 2S+1 = 3.018064 .. pyscf/grad/test/test_ump2.py WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 output file: /dev/null .... 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 = -5.66198034773818 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/tmplgrt6gh3 ..WARN: HOMO -0.29638660820542 >= LUMO -0.29638660820542 WARN: alpha-B1 HOMO -0.29638660820542 > system LUMO -0.29638660820542 .....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 Warning: Basis not found for atom 1 H Warning: Basis not found for atom 2 H ..True True False .True True False .converged SCF energy = -2.80778395753997 converged SCF energy = -2.80778395753997 converged SCF energy = -2.83598491398524 converged SCF energy = -2.7718860444386 converged SCF energy = -2.84436188221943 converged SCF energy = -2.85273153375591 ..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 WARN: Unable to to identify input symmetry using original axes. Different symmetry axes will be used. .ECP lanl2dz not found for O1 #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:50 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/.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: 3489.89 ......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 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 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: Mole.unit (B) is changed to Ang 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: 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_ppnl_velgauge.py ......... pyscf/gto/test/test_tao.py pass . pyscf/gw/test/test_bse.py ..... pyscf/gw/test/test_evgw.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:55 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3499.18 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578442 Ecoul = 53.43683731573719 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.12 sec, wall time 0.05 sec HOMO = -0.397390355351472 LUMO = 0.124063993304041 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995325 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.613294307237 E2 = 46.508423968757654 Ecoul = 57.5226060913219 Exc = -11.01418212256424 cycle= 1 E= -98.7752386127703 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636711 LUMO = 0.28024537956678 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.999999614134914 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.9406860061367 E2 = 43.80974090291731 Ecoul = 54.54191569782743 Exc = -10.732174794910113 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694848 LUMO = 0.242238375774601 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143121 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357258 E2 = 44.97568134781485 Ecoul = 55.819957019839286 Exc = -10.84427567202444 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744082 LUMO = 0.240254087939678 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.999999617109427 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553662 E2 = 44.97024534810997 Ecoul = 55.8140014815065 Exc = -10.843756133396532 cycle= 4 E= -98.8429963317176 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044214 LUMO = 0.240231770326236 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428199631416 E2 = 44.97019190560292 Ecoul = 55.81394239603944 Exc = -10.843750490436518 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276665 LUMO = 0.240231266390928 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.999999617109417 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14282037923473 E2 = 44.970192321696025 Ecoul = 55.81394286058695 Exc = -10.843750538890925 Extra cycle E= -98.8429963318296 delta_E= -2.84e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.29 sec, wall time 0.10 sec CPU time for SCF 0.29 sec, wall time 0.10 sec converged SCF energy = -98.8429963318296 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:55 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3499.60 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.11 sec, wall time 0.05 sec HOMO = -0.397390355351472 LUMO = 0.12406399330404 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995325 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.61329430723697 E2 = 46.50842396875763 Ecoul = 57.52260609132187 Exc = -11.014182122564236 cycle= 1 E= -98.7752386127703 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636745 LUMO = 0.280245379566781 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.999999614134914 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.94068600613667 E2 = 43.80974090291727 Ecoul = 54.541915697827385 Exc = -10.732174794910115 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694852 LUMO = 0.242238375774602 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143121 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357258 E2 = 44.975681347814856 Ecoul = 55.81995701983929 Exc = -10.844275672024441 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744083 LUMO = 0.240254087939679 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.99999961710943 CPU time for vxc 0.03 sec, wall time 0.01 sec E1 = -148.14287340553662 E2 = 44.97024534810998 Ecoul = 55.81400148150651 Exc = -10.843756133396534 cycle= 4 E= -98.8429963317175 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044212 LUMO = 0.240231770326241 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.03 sec, wall time 0.01 sec E1 = -148.14281996314162 E2 = 44.97019190560291 Ecoul = 55.81394239603943 Exc = -10.843750490436518 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276663 LUMO = 0.240231266390925 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.999999617109422 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428203792348 E2 = 44.970192321696075 Ecoul = 55.813942860587005 Exc = -10.843750538890932 Extra cycle E= -98.8429963318296 delta_E= -1.42e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.28 sec, wall time 0.09 sec CPU time for SCF 0.28 sec, wall time 0.09 sec converged SCF energy = -98.8429963318296 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_evgw_exact.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:55 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3500.00 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578442 Ecoul = 53.43683731573719 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.11 sec, wall time 0.05 sec HOMO = -0.397390355351472 LUMO = 0.124063993304041 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995323 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.61329430723694 E2 = 46.50842396875763 Ecoul = 57.52260609132187 Exc = -11.014182122564238 cycle= 1 E= -98.7752386127702 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636727 LUMO = 0.280245379566777 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.99999961413491 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.94068600613673 E2 = 43.80974090291731 Ecoul = 54.54191569782743 Exc = -10.732174794910119 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694847 LUMO = 0.242238375774598 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.99999961714312 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357258 E2 = 44.97568134781485 Ecoul = 55.819957019839286 Exc = -10.84427567202444 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744078 LUMO = 0.240254087939678 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.99999961710943 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553668 E2 = 44.97024534810999 Ecoul = 55.81400148150653 Exc = -10.843756133396539 cycle= 4 E= -98.8429963317176 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044211 LUMO = 0.240231770326236 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.03 sec, wall time 0.01 sec E1 = -148.14281996314162 E2 = 44.970191905602924 Ecoul = 55.813942396039444 Exc = -10.84375049043652 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276663 LUMO = 0.24023126639093 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.999999617109422 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428203792348 E2 = 44.97019232169607 Ecoul = 55.813942860587 Exc = -10.843750538890932 Extra cycle E= -98.8429963318296 delta_E= -2.84e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.28 sec, wall time 0.09 sec CPU time for SCF 0.28 sec, wall time 0.09 sec converged SCF energy = -98.8429963318296 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:55 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3500.32 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578442 Ecoul = 53.43683731573719 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.11 sec, wall time 0.05 sec HOMO = -0.397390355351472 LUMO = 0.124063993304041 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995325 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.613294307237 E2 = 46.508423968757654 Ecoul = 57.5226060913219 Exc = -11.01418212256424 cycle= 1 E= -98.7752386127703 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636719 LUMO = 0.280245379566779 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.999999614134913 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.9406860061367 E2 = 43.809740902917284 Ecoul = 54.5419156978274 Exc = -10.732174794910112 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694851 LUMO = 0.242238375774603 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143118 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357255 E2 = 44.97568134781481 Ecoul = 55.819957019839244 Exc = -10.844275672024432 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744085 LUMO = 0.240254087939674 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.999999617109427 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428734055367 E2 = 44.97024534811001 Ecoul = 55.81400148150655 Exc = -10.843756133396539 cycle= 4 E= -98.8429963317176 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044215 LUMO = 0.24023177032624 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.999999617109422 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14281996314165 E2 = 44.97019190560293 Ecoul = 55.81394239603945 Exc = -10.84375049043652 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276663 LUMO = 0.240231266390929 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.999999617109424 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14282037923488 E2 = 44.97019232169609 Ecoul = 55.81394286058703 Exc = -10.843750538890937 Extra cycle E= -98.8429963318297 delta_E= -7.11e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.28 sec, wall time 0.09 sec CPU time for SCF 0.29 sec, wall time 0.10 sec converged SCF energy = -98.8429963318297 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_gw.py WARN: Ground state SCF is not converged output file: /dev/null output file: /dev/null .WARN: GW QP energies may not be sorted from min to max .WARN: GW QP energies may not be sorted from min to max WARN: GW QP energies may not be sorted from min to max .. pyscf/gw/test/test_gw_ac.py converged SCF energy = -76.2762570644983 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644983 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644983 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644984 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644983 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644983 WARN: GW QP energies may not be sorted from min to max .converged SCF energy = -76.2762570644983 . pyscf/gw/test/test_gw_cd.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:58 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3507.83 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996) J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom O rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 990, boxes in each direction [7 9 8] Padding 6 grids tot grids = 33704 CPU time for setting up grids 0.06 sec, wall time 0.03 sec nelec by numeric integration = 9.986265610701935 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -121.52134995454327 E2 = 36.0975566137473 Ecoul = 45.187381445413074 Exc = -9.089824831665775 init E= -76.2312222548194 cond(S) = 102.23076031851376 CPU time for initialize scf 0.16 sec, wall time 0.07 sec HOMO = -0.403634167925282 LUMO = -0.00517821187094025 gap/eV = 10.84254 mo_energy = [-18.97810858 -1.03827276 -0.58340638 -0.47545381 -0.40363417 -0.00517821 0.06305204 0.46974086 0.5264971 0.73972819 0.74123704 0.85733344 0.96150917 1.23322619 1.28529144 1.42919749 1.6919579 2.06990749 2.10069198 2.71438754 2.7649325 2.95694672 3.27200035 3.5856679 ] nelec by numeric integration = 10.000000229057541 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -125.27454334660702 E2 = 39.919091449477506 Ecoul = 49.49504874761944 Exc = -9.575957298141933 cycle= 1 E= -76.162880811153 delta_E= 0.0683 |g|= 0.769 |ddm|= 1.43 CPU time for cycle= 1 0.05 sec, wall time 0.01 sec HOMO = -0.0418278199071294 LUMO = 0.0753156553672798 gap/eV = 3.18764 mo_energy = [-18.22020082 -0.72690776 -0.33886601 -0.12579989 -0.04182782 0.07531566 0.16688063 0.58076518 0.6343334 1.02308629 1.05329632 1.08881839 1.1500977 1.33050461 1.42011704 1.54253412 1.75351523 2.25489305 2.29948225 3.04863247 3.09848486 3.27105244 3.57923794 3.90524216] nelec by numeric integration = 10.000000271833514 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -118.84955404333431 E2 = 33.71713959700705 Ecoul = 42.4797244688052 Exc = -8.762584871798154 cycle= 2 E= -75.9398433603507 delta_E= 0.223 |g|= 1.31 |ddm|= 1.46 CPU time for cycle= 2 0.05 sec, wall time 0.01 sec HOMO = -0.237765966860129 LUMO = 0.0277764342563129 gap/eV = 7.22578 mo_energy = [-18.74396931 -0.90328039 -0.46993347 -0.31263275 -0.23776597 0.02777643 0.10641759 0.51857993 0.57338659 0.86276403 0.86563752 0.95442266 1.03743626 1.28139567 1.35092225 1.48751493 1.72270782 2.14345799 2.18333328 2.86403291 2.91232165 3.09244031 3.40440699 3.71984939] nelec by numeric integration = 10.00000025098544 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.17497937974319 E2 = 37.71068479369599 Ecoul = 46.99221736269979 Exc = -9.281532569003803 cycle= 3 E= -76.2717235000707 delta_E= -0.332 |g|= 0.0339 |ddm|= 1.03 CPU time for cycle= 3 0.06 sec, wall time 0.02 sec HOMO = -0.22788665608423 LUMO = 0.0308629104233336 gap/eV = 7.04093 mo_energy = [-18.73375164 -0.89022001 -0.4597474 -0.30487723 -0.22788666 0.03086291 0.1083656 0.52353603 0.57904507 0.86864581 0.87292197 0.9604429 1.04490382 1.28874474 1.35824463 1.49420121 1.72871211 2.15125532 2.19207038 2.87428877 2.92179906 3.10270711 3.41366424 3.72965164] nelec by numeric integration = 10.000000250657639 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.06800667757524 E2 = 37.60346287483419 Ecoul = 46.870837958792066 Exc = -9.267375083957875 cycle= 4 E= -76.2719727167645 delta_E= -0.000249 |g|= 0.00646 |ddm|= 0.0283 CPU time for cycle= 4 0.05 sec, wall time 0.01 sec HOMO = -0.228314724774338 LUMO = 0.030019032211829 gap/eV = 7.02962 mo_energy = [-18.73458635 -0.89137897 -0.46050671 -0.30455358 -0.22831472 0.03001903 0.10773579 0.52288542 0.57787323 0.8689469 0.87259709 0.96022066 1.0442011 1.28778238 1.35767712 1.49346605 1.7278376 2.15029205 2.19094288 2.87389637 2.92149636 3.10227547 3.41322241 3.72922487] nelec by numeric integration = 10.000000250789526 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.07360623616951 E2 = 37.609055940618596 Ecoul = 46.87732237750764 Exc = -9.268266436889045 cycle= 5 E= -76.2719792095744 delta_E= -6.49e-06 |g|= 0.000962 |ddm|= 0.00328 CPU time for cycle= 5 0.06 sec, wall time 0.01 sec HOMO = -0.228481495538291 LUMO = 0.0299640382385769 gap/eV = 7.03266 mo_energy = [-18.73460981 -0.89152459 -0.46064324 -0.30478008 -0.2284815 0.02996404 0.10764212 0.52281307 0.57782394 0.86877454 0.87247657 0.96005748 1.04411335 1.28775067 1.3575994 1.49340793 1.72781279 2.1501782 2.19083842 2.87370462 2.92128852 3.10206392 3.41304783 3.72900612] nelec by numeric integration = 10.000000250758848 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.07615673286548 E2 = 37.611606253688635 Ecoul = 46.880178258796136 Exc = -9.268572005107497 cycle= 6 E= -76.2719793932003 delta_E= -1.84e-07 |g|= 3.65e-05 |ddm|= 0.000728 CPU time for cycle= 6 0.05 sec, wall time 0.01 sec HOMO = -0.228488504829275 LUMO = 0.0299553261223888 gap/eV = 7.03261 mo_energy = [-18.73463145 -0.89153428 -0.46065307 -0.3047856 -0.2284885 0.02995533 0.10763356 0.52280066 0.57780881 0.86877092 0.87247007 0.96005479 1.04410472 1.28773692 1.35759008 1.49339604 1.72779887 2.15016295 2.19082424 2.87369775 2.92128256 3.10205748 3.41303973 3.72900072] nelec by numeric integration = 10.00000025075935 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.07616371756231 E2 = 37.61161323794961 Ecoul = 46.88019093098497 Exc = -9.268577693035361 cycle= 7 E= -76.2719793936362 delta_E= -4.36e-10 |g|= 3.13e-06 |ddm|= 5.03e-05 CPU time for cycle= 7 0.05 sec, wall time 0.01 sec HOMO = -0.228489065152476 LUMO = 0.0299558894881997 gap/eV = 7.03265 mo_energy = [-18.73463264 -0.89153406 -0.46065253 -0.30478589 -0.22848907 0.02995589 0.10763408 0.52280151 0.57780974 0.86877071 0.87246964 0.96005482 1.04410505 1.28773792 1.3575907 1.49339678 1.72780002 2.15016378 2.19082488 2.87369746 2.92128233 3.10205753 3.41303973 3.72900077] nelec by numeric integration = 10.000000250759072 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.07618042712076 E2 = 37.61162994750881 Ecoul = 46.880209592112706 Exc = -9.268579644603895 Extra cycle E= -76.2719793936354 delta_E= 7.67e-13 |g|= 4.01e-06 |ddm|= 4.97e-06 CPU time for scf_cycle 0.60 sec, wall time 0.18 sec CPU time for SCF 0.60 sec, wall time 0.18 sec converged SCF energy = -76.2719793936354 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = GWCD GW nocc = 5, nvir = 19 frozen orbitals = None off-diagonal self-energy = False GW density matrix = False density-fitting for exchange = False outcore for self-energy= False broadening parameter = 1.000e-03 number of grids = 100 analytic continuation method = pade imaginary frequency cutoff = 5.0 Pade points = 18 Pade step ratio = 0.667 use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 Computing the imaginary part Computing Wmn on imaginary axis (100 points) 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 QP energy for orb 0: -19.533886422056042 Number of iterations: 6 QP energy for orb 1: -1.135306772374718 Number of iterations: 11 QP energy for orb 2: -0.6586636764649979 Number of iterations: 4 QP energy for orb 3: -0.4907352833557093 Number of iterations: 5 QP energy for orb 4: -0.41285000382670833 Number of iterations: 4 QP energy for orb 5: 0.16574473576564103 Number of iterations: 3 QP energy for orb 6: 0.24505997953049108 Number of iterations: 4 QP energy for orb 7: 0.708144504363367 Number of iterations: 6 GW mo_energy = [-19.53388642 -1.13530677 -0.65866368 -0.49073528 -0.41285 0.16574474 0.24505998 0.7081445 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] CPU time for GWCD 0.50 sec, wall time 0.13 sec . pyscf/gw/test/test_gw_exact_df.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:58 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3508.96 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom O rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 990, boxes in each direction [7 9 8] Padding 6 grids tot grids = 33704 CPU time for setting up grids 0.06 sec, wall time 0.03 sec nelec by numeric integration = 9.986265610701935 CPU time for vxc 0.07 sec, wall time 0.02 sec E1 = -121.52134995454327 E2 = 36.13059824372629 Ecoul = 45.187381445413074 Exc = -9.056783201686786 init E= -76.1981806248404 cond(S) = 102.23076031851376 CPU time for initialize scf 0.19 sec, wall time 0.08 sec HOMO = -0.433695185444734 LUMO = 0.0151067275768382 gap/eV = 12.21252 mo_energy = [-19.4382462 -1.19193429 -0.63732808 -0.51503028 -0.43369519 0.01510673 0.09193416 0.52339842 0.58539396 0.81000849 0.81726744 0.92438523 1.02557921 1.30339315 1.35498781 1.50127179 1.76750864 2.16287374 2.19412743 2.81634001 2.86862683 3.0621256 3.3831937 3.70042228] nelec by numeric integration = 10.000000232607018 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -124.90028542606558 E2 = 39.50984643703802 Ecoul = 49.03415243174154 Exc = -9.524305994703516 cycle= 1 E= -76.197867903051 delta_E= 0.000313 |g|= 0.652 |ddm|= 1.39 CPU time for cycle= 1 0.05 sec, wall time 0.01 sec HOMO = -0.152472749570401 LUMO = 0.0905198712287905 gap/eV = 6.61217 mo_energy = [-18.7664449 -0.87614061 -0.43007704 -0.2310565 -0.15247275 0.09051987 0.17880893 0.62438788 0.68100906 1.06237248 1.08924285 1.13155811 1.19200179 1.38226877 1.47057475 1.59601341 1.81387058 2.32392163 2.36710003 3.11747663 3.16966698 3.3443355 3.65947115 3.98802373] nelec by numeric integration = 10.000000266818336 CPU time for vxc 0.04 sec, wall time 0.01 sec E1 = -120.54267045257858 E2 = 35.19945948127288 Ecoul = 44.154288255082555 Exc = -8.95482877380967 cycle= 2 E= -76.1506398853292 delta_E= 0.0472 |g|= 0.829 |ddm|= 0.935 CPU time for cycle= 2 0.05 sec, wall time 0.01 sec HOMO = -0.310315803668333 LUMO = 0.0614053607074068 gap/eV = 10.11505 mo_energy = [-19.20090931 -1.01659792 -0.53747875 -0.38282428 -0.3103158 0.06140536 0.14087453 0.57801763 0.63701624 0.93799588 0.94372067 1.0264538 1.10407018 1.34738417 1.41895601 1.5561673 1.79478126 2.23702171 2.27693242 2.97016439 3.02051828 3.20230574 3.51960544 3.83962807] nelec by numeric integration = 10.00000025237054 CPU time for vxc 0.04 sec, wall time 0.01 sec E1 = -123.13437772216233 E2 = 37.665637552999215 Ecoul = 46.947159681799384 Exc = -9.281522128800168 cycle= 3 E= -76.2761690831866 delta_E= -0.126 |g|= 0.0222 |ddm|= 0.546 CPU time for cycle= 3 0.05 sec, wall time 0.01 sec HOMO = -0.305033410600204 LUMO = 0.0654793261904496 gap/eV = 10.08217 mo_energy = [-19.19085738 -1.00779265 -0.53050049 -0.38028307 -0.30503341 0.06547933 0.14418984 0.58343183 0.644026 0.94056762 0.94837114 1.03029389 1.10990637 1.35471699 1.42480015 1.56226023 1.80134578 2.2445396 2.28510048 2.97617119 3.02621393 3.20861958 3.52591955 3.84584643] nelec by numeric integration = 10.000000251811013 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.0867103510452 E2 = 37.61788348547059 Ecoul = 46.892721235764114 Exc = -9.274837750293523 cycle= 4 E= -76.2762557795981 delta_E= -8.67e-05 |g|= 0.00273 |ddm|= 0.0119 CPU time for cycle= 4 0.05 sec, wall time 0.01 sec HOMO = -0.305308664592578 LUMO = 0.0653386104649019 gap/eV = 10.08583 mo_energy = [-19.19141537 -1.00817124 -0.53074721 -0.38021608 -0.30530866 0.06533861 0.14420438 0.58346307 0.64378842 0.94085582 0.94827661 1.03041522 1.10975634 1.35455529 1.42478589 1.5621725 1.80124826 2.24443522 2.28485799 2.97613607 3.02624377 3.20864423 3.52593058 3.84589277] nelec by numeric integration = 10.0000002518194 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.08943953976178 E2 = 37.62061141210209 Ecoul = 46.895908227015056 Exc = -9.275296814912961 cycle= 5 E= -76.2762570416832 delta_E= -1.26e-06 |g|= 0.000339 |ddm|= 0.00168 CPU time for cycle= 5 0.05 sec, wall time 0.01 sec HOMO = -0.305415211504322 LUMO = 0.0653218342543669 gap/eV = 10.08827 mo_energy = [-19.19148432 -1.00825917 -0.53081042 -0.38031622 -0.30541521 0.06532183 0.144187 0.58343248 0.64376516 0.94077614 0.94819515 1.03034292 1.10970776 1.35453023 1.42474538 1.56214378 1.80123288 2.24438521 2.28480635 2.97604397 3.02613259 3.20854579 3.52583736 3.84578864] nelec by numeric integration = 10.0000002518075 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.09036920362318 E2 = 37.621541053186434 Ecoul = 46.89696278283389 Exc = -9.275421729647455 cycle= 6 E= -76.2762570644602 delta_E= -2.28e-08 |g|= 8.56e-06 |ddm|= 0.000258 CPU time for cycle= 6 0.06 sec, wall time 0.01 sec HOMO = -0.305415965593673 LUMO = 0.0653203404182103 gap/eV = 10.08825 mo_energy = [-19.19148637 -1.0082598 -0.53081004 -0.38031694 -0.30541597 0.06532034 0.14418638 0.58343122 0.64376365 0.94077553 0.94819396 1.03034327 1.10970677 1.3545285 1.42474414 1.56214237 1.80123105 2.24438376 2.28480516 2.97604333 3.02613181 3.20854522 3.52583637 3.84578839] nelec by numeric integration = 10.000000251806817 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.09036403868132 E2 = 37.62153588820688 Ecoul = 46.89695716118116 Exc = -9.275421272974283 cycle= 7 E= -76.2762570644979 delta_E= -3.77e-11 |g|= 1.13e-06 |ddm|= 1.57e-05 CPU time for cycle= 7 0.05 sec, wall time 0.01 sec HOMO = -0.305415654979129 LUMO = 0.0653204846169388 gap/eV = 10.08824 mo_energy = [-19.19148548 -1.00825937 -0.53080966 -0.38031669 -0.30541565 0.06532048 0.14418653 0.58343141 0.64376391 0.94077571 0.9481942 1.03034342 1.10970705 1.3545287 1.42474434 1.56214259 1.80123125 2.24438406 2.28480548 2.9760437 3.02613199 3.20854557 3.52583659 3.84578868] nelec by numeric integration = 10.000000251806737 CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -123.09036030696349 E2 = 37.62153215648854 Ecoul = 46.89695287967345 Exc = -9.275420723184912 Extra cycle E= -76.2762570644984 delta_E= -5.12e-13 |g|= 6.78e-07 |ddm|= 1.71e-06 CPU time for scf_cycle 0.62 sec, wall time 0.19 sec CPU time for SCF 0.62 sec, wall time 0.19 sec converged SCF energy = -76.2762570644984 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = GWExactDF GW nocc = 5, nvir = 19 density-fitting for exchange = False broadening parameter = 1.000e-05 RPA exchange response = False use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 nelec by numeric integration = 10.000000251806737 CPU time for vxc 0.05 sec, wall time 0.01 sec GW mo_energy = [-19.71236974 -1.07087239 -0.66608115 -0.50654973 -0.42657296 0.16495549 0.24405813 0.73285772 0.78438577 1.10174226 1.13739383 1.18185997 1.27394337 1.53010623 1.58900632 1.73790732 1.99297862 2.2626188 2.32193756 3.21380079 3.3937505 3.29420347 3.52062767 4.22452544] WARN: GW QP energies may not be sorted from min to max CPU time for GW 0.11 sec, wall time 0.03 sec HF energy@GW density = -75.95876502 GW correlation energy = -0.49425105 GW total energy = -76.45301608 .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:58 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3509.96 ******** ******** method = RHF initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) Set gradient conv threshold to 3.16228e-05 Initial guess from minao. E1 = -121.52134995454327 E2 = 36.54842405453935 Ecoul = 45.18738144541308 Exc = -8.638957390873728 init E= -75.7803548140274 cond(S) = 102.23076031851376 CPU time for initialize scf 0.05 sec, wall time 0.02 sec HOMO = -0.478825657957129 LUMO = 0.0990986054451235 gap/eV = 15.72612 mo_energy = [-20.78576985 -1.60416171 -0.75504187 -0.58924156 -0.47882566 0.09909861 0.19811698 0.71162155 0.78631017 1.05619498 1.08114013 1.15968187 1.25857901 1.56323156 1.60815605 1.7641167 2.03935699 2.48823305 2.52157003 3.17506761 3.23288749 3.42919553 3.76213665 4.08995303] E1 = -124.02138171942893 E2 = 38.906162300412255 Ecoul = 47.9852729711633 Exc = -9.079110670751042 cycle= 1 E= -75.9226483330401 delta_E= -0.142 |g|= 0.444 |ddm|= 1.33 CPU time for cycle= 1 0.00 sec, wall time 0.00 sec HOMO = -0.417752419636653 LUMO = 0.17530654452514 gap/eV = 16.13796 mo_energy = [-20.30741481 -1.25595383 -0.65852233 -0.49063222 -0.41775242 0.17530654 0.25561531 0.80186691 0.86984313 1.24669796 1.27338019 1.31661044 1.37445371 1.59226397 1.67361697 1.80916887 2.04446845 2.58963175 2.62990265 3.39955641 3.45896865 3.63855194 3.96920607 4.30557885] E1 = -122.38761086197103 E2 = 37.24295510282604 Ecoul = 46.111640148103056 Exc = -8.868685045277019 cycle= 2 E= -75.9520846731685 delta_E= -0.0294 |g|= 0.224 |ddm|= 0.404 CPU time for cycle= 2 0.01 sec, wall time 0.00 sec HOMO = -0.503560409099197 LUMO = 0.171530694817949 gap/eV = 18.37016 mo_energy = [-20.56818431 -1.32934391 -0.71433184 -0.57386517 -0.50356041 0.17153069 0.24994784 0.784999 0.85796209 1.18080915 1.19762068 1.26271811 1.33211094 1.58617718 1.65488525 1.79894313 2.04976736 2.55018309 2.58982855 3.31784928 3.37602539 3.56141374 3.89239551 4.2231872 ] E1 = -123.08670718880155 E2 = 37.93332442827649 Ecoul = 46.8964783868805 Exc = -8.96315395860401 cycle= 3 E= -75.9608116745485 delta_E= -0.00873 |g|= 0.0253 |ddm|= 0.144 CPU time for cycle= 3 0.01 sec, wall time 0.00 sec HOMO = -0.496194375706575 LUMO = 0.176293200885464 gap/eV = 18.29932 mo_energy = [-20.54365986 -1.31789115 -0.70365551 -0.56734061 -0.49619438 0.1762932 0.25484135 0.79452987 0.86915978 1.18528745 1.20355218 1.26926217 1.34064473 1.59722305 1.66381745 1.80851608 2.05988731 2.56333965 2.60325067 3.32797448 3.38613129 3.57219706 3.90355413 4.23431728] E1 = -123.03402327684918 E2 = 37.88046499062293 Ecoul = 46.83829204507973 Exc = -8.9578270544568 cycle= 4 E= -75.9609872002497 delta_E= -0.000176 |g|= 0.00584 |ddm|= 0.0188 CPU time for cycle= 4 0.01 sec, wall time 0.00 sec HOMO = -0.497695706732278 LUMO = 0.176283288684116 gap/eV = 18.33990 mo_energy = [-20.5455346 -1.31864389 -0.70362247 -0.56791232 -0.49769571 0.17628329 0.25528943 0.79484297 0.86918222 1.18492108 1.20226116 1.26930368 1.34032436 1.5975338 1.66403114 1.80881225 2.06034946 2.56363296 2.603135 3.32737533 3.38562146 3.57178294 3.90318125 4.23397763] E1 = -123.0383631306712 E2 = 37.884790951268776 Ecoul = 46.84381513619801 Exc = -8.959024184929234 cycle= 5 E= -75.9610010934259 delta_E= -1.39e-05 |g|= 0.000964 |ddm|= 0.00662 CPU time for cycle= 5 0.01 sec, wall time 0.00 sec HOMO = -0.498029437460161 LUMO = 0.176210777684556 gap/eV = 18.34701 mo_energy = [-20.5457628 -1.31880077 -0.70355495 -0.56812426 -0.49802944 0.17621078 0.2553103 0.7947097 0.86902334 1.1847293 1.20196299 1.26923502 1.34022744 1.59744041 1.66392495 1.80872064 2.06024067 2.56350668 2.60299315 3.3271869 3.38539807 3.57157585 3.90297092 4.2337605 ] E1 = -123.03840357636182 E2 = 37.88483091913983 Ecoul = 46.84390897287154 Exc = -8.959078053731709 cycle= 6 E= -75.9610015712454 delta_E= -4.78e-07 |g|= 0.00016 |ddm|= 0.00139 CPU time for cycle= 6 0.01 sec, wall time 0.00 sec HOMO = -0.498083539801715 LUMO = 0.176203444734585 gap/eV = 18.34828 mo_energy = [-20.54578207 -1.31882398 -0.70353854 -0.56816693 -0.49808354 0.17620344 0.25532412 0.7947128 0.86901351 1.18470467 1.20192362 1.26923917 1.3402215 1.59743158 1.66391448 1.80871331 2.06023674 2.56350378 2.6029838 3.32716451 3.38537327 3.57155642 3.90294766 4.23374056] E1 = -123.03840328399941 E2 = 37.88483061237895 Ecoul = 46.84390901770225 Exc = -8.959078405323304 cycle= 7 E= -75.9610015856439 delta_E= -1.44e-08 |g|= 1.87e-05 |ddm|= 0.000288 CPU time for cycle= 7 0.01 sec, wall time 0.00 sec HOMO = -0.498080785256168 LUMO = 0.176202560305946 gap/eV = 18.34818 mo_energy = [-20.54577645 -1.318821 -0.70353182 -0.56816669 -0.49808079 0.17620256 0.25532492 0.79471242 0.86901222 1.18470458 1.20192396 1.26924162 1.34022224 1.5974312 1.6639146 1.80871335 2.06023666 2.56350442 2.60298413 3.32716581 3.38537459 3.57155815 3.90294858 4.23374241] E1 = -123.03839884251104 E2 = 37.884826170675986 Ecoul = 46.84390331951179 Exc = -8.959077148835803 cycle= 8 E= -75.9610015858585 delta_E= -2.15e-10 |g|= 4.63e-06 |ddm|= 3.37e-05 CPU time for cycle= 8 0.00 sec, wall time 0.00 sec HOMO = -0.498079592848812 LUMO = 0.176202560161919 gap/eV = 18.34815 mo_energy = [-20.54577508 -1.31882024 -0.70353159 -0.56816675 -0.49807959 0.17620256 0.25532511 0.79471299 0.86901234 1.18470519 1.20192524 1.2692423 1.34022282 1.59743135 1.66391494 1.8087136 2.06023669 2.56350483 2.60298457 3.32716674 3.38537548 3.57155904 3.90294939 4.23374333] E1 = -123.03839591806837 E2 = 37.88482324622064 Ecoul = 46.84389991290109 Exc = -8.959076666680446 Extra cycle E= -75.9610015858712 delta_E= -1.27e-11 |g|= 2.02e-06 |ddm|= 6.66e-06 CPU time for scf_cycle 0.11 sec, wall time 0.04 sec CPU time for SCF 0.11 sec, wall time 0.04 sec converged SCF energy = -75.9610015858712 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = GWExactDF GW nocc = 5, nvir = 19 density-fitting for exchange = False broadening parameter = 1.000e-05 RPA exchange response = True use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 GW mo_energy = [-19.98219339 -1.1348882 -0.66989216 -0.50914681 -0.42572262 0.16089239 0.23875903 0.73522683 0.787865 1.11052466 1.13695906 1.18702875 1.27084899 1.52952156 1.59738596 1.7368683 2.06353261 2.5642535 2.58428024 3.32143967 3.33103966 3.57164382 3.87597931 4.23301277] WARN: GW QP energies may not be sorted from min to max CPU time for GW 0.04 sec, wall time 0.01 sec . pyscf/gw/test/test_qsgw.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:58 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3510.13 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.05 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.11 sec, wall time 0.05 sec HOMO = -0.397390355351474 LUMO = 0.12406399330404 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995323 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.61329430723694 E2 = 46.50842396875763 Ecoul = 57.52260609132187 Exc = -11.014182122564238 cycle= 1 E= -98.7752386127702 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636728 LUMO = 0.280245379566778 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.999999614134914 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.9406860061367 E2 = 43.809740902917284 Ecoul = 54.541915697827406 Exc = -10.732174794910119 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694849 LUMO = 0.242238375774603 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143118 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357252 E2 = 44.97568134781479 Ecoul = 55.81995701983922 Exc = -10.84427567202443 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744085 LUMO = 0.240254087939673 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.999999617109427 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553668 E2 = 44.97024534811001 Ecoul = 55.81400148150655 Exc = -10.843756133396539 cycle= 4 E= -98.8429963317176 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044212 LUMO = 0.240231770326238 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14281996314162 E2 = 44.97019190560294 Ecoul = 55.81394239603946 Exc = -10.84375049043652 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276659 LUMO = 0.240231266390928 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428203792348 E2 = 44.97019232169603 Ecoul = 55.81394286058696 Exc = -10.843750538890927 Extra cycle E= -98.8429963318297 delta_E= -8.53e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.28 sec, wall time 0.09 sec CPU time for SCF 0.28 sec, wall time 0.09 sec converged SCF energy = -98.8429963318297 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally HOMO = -0.387817448711395 LUMO = 0.504398516809925 gap/eV = 24.27843 mo_energy = [-25.81504501 -1.31140102 -0.53362393 -0.38781745 -0.38781745 0.50439852] .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3510.55 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.05 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.12 sec, wall time 0.04 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.21 sec, wall time 0.08 sec HOMO = -0.397390355351474 LUMO = 0.12406399330404 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995322 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.61329430723694 E2 = 46.508423968757626 Ecoul = 57.52260609132186 Exc = -11.014182122564238 cycle= 1 E= -98.7752386127702 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636727 LUMO = 0.280245379566777 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.999999614134913 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.94068600613673 E2 = 43.8097409029173 Ecoul = 54.54191569782742 Exc = -10.732174794910119 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694849 LUMO = 0.2422383757746 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143121 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1483072335726 E2 = 44.97568134781487 Ecoul = 55.81995701983931 Exc = -10.844275672024441 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744081 LUMO = 0.24025408793968 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.999999617109427 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553662 E2 = 44.97024534810998 Ecoul = 55.814001481506516 Exc = -10.843756133396537 cycle= 4 E= -98.8429963317175 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.19063015604421 LUMO = 0.240231770326238 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14281996314168 E2 = 44.970191905602945 Ecoul = 55.813942396039465 Exc = -10.843750490436523 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276659 LUMO = 0.240231266390927 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.1428203792348 E2 = 44.97019232169604 Ecoul = 55.81394286058697 Exc = -10.84375053889093 Extra cycle E= -98.8429963318297 delta_E= -2.84e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.38 sec, wall time 0.13 sec CPU time for SCF 0.38 sec, wall time 0.13 sec converged SCF energy = -98.8429963318297 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally HOMO = -0.387817448709187 LUMO = 0.504398520905939 gap/eV = 24.27843 mo_energy = [-25.81244243 -1.31098272 -0.53362349 -0.38781745 -0.38781745 0.50439852] .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3511.05 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578442 Ecoul = 53.43683731573719 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.11 sec, wall time 0.05 sec HOMO = -0.397390355351474 LUMO = 0.124063993304041 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995325 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.613294307237 E2 = 46.508423968757654 Ecoul = 57.5226060913219 Exc = -11.014182122564241 cycle= 1 E= -98.7752386127703 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636713 LUMO = 0.280245379566781 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.99999961413491 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.94068600613664 E2 = 43.809740902917255 Ecoul = 54.54191569782736 Exc = -10.73217479491011 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694851 LUMO = 0.242238375774599 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143121 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357255 E2 = 44.9756813478148 Ecoul = 55.81995701983924 Exc = -10.844275672024434 cycle= 3 E= -98.8429941600487 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744081 LUMO = 0.240254087939678 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.999999617109427 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553662 E2 = 44.97024534810997 Ecoul = 55.81400148150651 Exc = -10.843756133396536 cycle= 4 E= -98.8429963317176 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044216 LUMO = 0.240231770326236 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.999999617109419 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14281996314165 E2 = 44.970191905602924 Ecoul = 55.813942396039444 Exc = -10.843750490436518 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276663 LUMO = 0.240231266390929 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.999999617109419 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14282037923476 E2 = 44.970192321696025 Ecoul = 55.81394286058695 Exc = -10.843750538890925 Extra cycle E= -98.8429963318296 delta_E= 0 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.28 sec, wall time 0.09 sec CPU time for SCF 0.28 sec, wall time 0.09 sec converged SCF energy = -98.8429963318296 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally HOMO = -0.38781744871143 LUMO = 0.504398517119952 gap/eV = 24.27843 mo_energy = [-25.81809485 -1.31126325 -0.53362379 -0.38781745 -0.38781745 0.50439852] . pyscf/gw/test/test_qsgw_exact.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 10 [INPUT] charge = 0 [INPUT] spin (= nelec alpha-beta = 2S) = 0 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3511.44 ******** ******** method = RKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 Initial guess from minao. atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.05 sec, wall time 0.02 sec nelec by numeric integration = 9.818064624196214 CPU time for vxc 0.11 sec, wall time 0.04 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.528390299952779 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.20 sec, wall time 0.08 sec HOMO = -0.397390355351474 LUMO = 0.12406399330404 gap/eV = 14.18950 mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] nelec by numeric integration = 9.999999620995325 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -149.61329430723697 E2 = 46.50842396875765 Ecoul = 57.52260609132188 Exc = -11.014182122564238 cycle= 1 E= -98.7752386127702 delta_E= -0.111 |g|= 0.362 |ddm|= 1.17 CPU time for cycle= 1 0.03 sec, wall time 0.01 sec HOMO = -0.0368992703636728 LUMO = 0.28024537956678 gap/eV = 8.62995 mo_energy = [-24.10886584 -0.92378371 -0.28625875 -0.03689927 -0.03689927 0.28024538] nelec by numeric integration = 9.99999961413491 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -146.94068600613662 E2 = 43.809740902917255 Ecoul = 54.54191569782737 Exc = -10.732174794910115 cycle= 2 E= -98.8013133775103 delta_E= -0.0261 |g|= 0.305 |ddm|= 1.09 CPU time for cycle= 2 0.03 sec, wall time 0.01 sec HOMO = -0.186484420694851 LUMO = 0.242238375774599 gap/eV = 11.66614 mo_energy = [-24.38152284 -1.0432464 -0.35278035 -0.18648442 -0.18648442 0.24223838] nelec by numeric integration = 9.999999617143121 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14830723357255 E2 = 44.97568134781483 Ecoul = 55.819957019839265 Exc = -10.844275672024434 cycle= 3 E= -98.8429941600486 delta_E= -0.0417 |g|= 0.00232 |ddm|= 0.483 CPU time for cycle= 3 0.03 sec, wall time 0.01 sec HOMO = -0.190450137744082 LUMO = 0.240254087939678 gap/eV = 11.72006 mo_energy = [-24.39139565 -1.04751806 -0.3585517 -0.19045014 -0.19045014 0.24025409] nelec by numeric integration = 9.99999961710943 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14287340553662 E2 = 44.970245348109984 Ecoul = 55.81400148150652 Exc = -10.843756133396536 cycle= 4 E= -98.8429963317175 delta_E= -2.17e-06 |g|= 2.7e-05 |ddm|= 0.00409 CPU time for cycle= 4 0.03 sec, wall time 0.01 sec HOMO = -0.190630156044218 LUMO = 0.240231770326232 gap/eV = 11.72435 mo_energy = [-24.39183944 -1.04769494 -0.35886427 -0.19063016 -0.19063016 0.24023177] nelec by numeric integration = 9.999999617109417 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14281996314168 E2 = 44.970191905602945 Ecoul = 55.813942396039465 Exc = -10.843750490436522 cycle= 5 E= -98.8429963318296 delta_E= -1.12e-10 |g|= 2.55e-07 |ddm|= 1.93e-05 CPU time for cycle= 5 0.03 sec, wall time 0.01 sec HOMO = -0.190632704276661 LUMO = 0.240231266390926 gap/eV = 11.72441 mo_energy = [-24.39184551 -1.04769748 -0.35886831 -0.1906327 -0.1906327 0.24023127] nelec by numeric integration = 9.99999961710942 CPU time for vxc 0.02 sec, wall time 0.01 sec E1 = -148.14282037923473 E2 = 44.97019232169602 Ecoul = 55.81394286058695 Exc = -10.843750538890927 Extra cycle E= -98.8429963318296 delta_E= 1.42e-14 |g|= 3.97e-08 |ddm|= 2.19e-07 CPU time for scf_cycle 0.37 sec, wall time 0.12 sec CPU time for SCF 0.37 sec, wall time 0.12 sec converged SCF energy = -98.8429963318296 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_uevgw.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3511.85 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.14 sec, wall time 0.05 sec alpha nocc = 5 HOMO = -0.397390355351474 LUMO = 0.12406399330404 WARN: beta nocc = 4 HOMO -0.397390355351474 >= LUMO -0.397390355351474 WARN: HOMO -0.397390355351474 >= LUMO -0.397390355351474 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579111 E2 = 38.20679405739885 Ecoul = 48.361742609198345 Exc = -10.15494855179949 cycle= 1 E= -98.4207000080021 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.920915783400358 LUMO = -0.316790755387488 beta nocc = 4 HOMO = -0.885149009815218 LUMO = -0.657546974034266 HOMO = -0.885149009815 LUMO = -0.657546974034 gap/eV = 6.19337 alpha mo_energy = [-25.37260762 -1.79952272 -1.02808133 -1.02302699 -0.92091578 -0.33068855] beta mo_energy = [-25.35217456 -1.70087739 -0.99004141 -0.88514901 -0.65754697 -0.31679076] multiplicity = 0.75051007 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.23038319509436 E2 = 38.47630356877399 Ecoul = 48.668148282850815 Exc = -10.191844714076822 cycle= 2 E= -98.4244479006113 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.89590652602247 LUMO = -0.31383947314773 beta nocc = 4 HOMO = -0.859381975946954 LUMO = -0.632257745424075 HOMO = -0.859381975947 LUMO = -0.632257745424 gap/eV = 6.18037 alpha mo_energy = [-25.32345009 -1.77739221 -1.00618114 -1.00307789 -0.89590653 -0.32526131] beta mo_energy = [-25.3025467 -1.67721583 -0.97265563 -0.85938198 -0.63225775 -0.31383947] multiplicity = 0.75099023 2S+1 = 2.00099 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.13022360599325 E2 = 38.37588795864499 Ecoul = 48.55493035147131 Exc = -10.179042392826325 cycle= 3 E= -98.4247039216392 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901316014331649 LUMO = -0.314389432468681 beta nocc = 4 HOMO = -0.864438163994978 LUMO = -0.637255567626672 HOMO = -0.864438163995 LUMO = -0.637255567627 gap/eV = 6.18195 alpha mo_energy = [-25.33313433 -1.78236116 -1.01059414 -1.0084844 -0.90131601 -0.3240146 ] beta mo_energy = [-25.31199641 -1.68108463 -0.97613004 -0.86443816 -0.63725557 -0.31438943] multiplicity = 0.75130315 2S+1 = 2.0013027 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15330023243956 E2 = 38.398931747096505 Ecoul = 48.581092996805644 Exc = -10.18216124970914 cycle= 4 E= -98.424736759634 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901288974868607 LUMO = -0.315211917013929 beta nocc = 4 HOMO = -0.864093814049849 LUMO = -0.636860845889673 HOMO = -0.86409381405 LUMO = -0.63686084589 gap/eV = 6.18332 alpha mo_energy = [-25.33288553 -1.78261012 -1.01093222 -1.00845658 -0.90128897 -0.32310794] beta mo_energy = [-25.31153875 -1.680528 -0.97555313 -0.86409381 -0.63686085 -0.31521192] multiplicity = 0.75167503 2S+1 = 2.0016743 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15138089790074 E2 = 38.39700676640372 Ecoul = 48.5790574292981 Exc = -10.18205066289438 cycle= 5 E= -98.4247424057879 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.90130729014925 LUMO = -0.315275646722069 beta nocc = 4 HOMO = -0.864096077893452 LUMO = -0.636861580488127 HOMO = -0.864096077893 LUMO = -0.636861580488 gap/eV = 6.18337 alpha mo_energy = [-25.33290767 -1.78263898 -1.010993 -1.00847481 -0.90130729 -0.32301822] beta mo_energy = [-25.31155018 -1.68051498 -0.97549585 -0.86409608 -0.63686158 -0.31527565] multiplicity = 0.75170684 2S+1 = 2.0017061 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142844236865 E2 = 38.397054275225365 Ecoul = 48.57912168938849 Exc = -10.18206741416312 cycle= 6 E= -98.4247424414342 delta_E= -3.56e-08 |g|= 7.3e-06 |ddm|= 0.000518 CPU time for cycle= 6 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308475528835 LUMO = -0.315277903666319 beta nocc = 4 HOMO = -0.864097458611895 LUMO = -0.636863180675629 HOMO = -0.864097458612 LUMO = -0.636863180676 gap/eV = 6.18336 alpha mo_energy = [-25.33290959 -1.78263972 -1.01099702 -1.008476 -0.90130848 -0.32301463] beta mo_energy = [-25.3115522 -1.68051631 -0.97549476 -0.86409746 -0.63686318 -0.3152779 ] multiplicity = 0.75170784 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514304645559 E2 = 38.39705629708042 Ecoul = 48.57912427102048 Exc = -10.182067973940065 cycle= 7 E= -98.4247424417664 delta_E= -3.32e-10 |g|= 5.39e-06 |ddm|= 4.2e-05 CPU time for cycle= 7 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308466144364 LUMO = -0.315277896174434 beta nocc = 4 HOMO = -0.864097449266499 LUMO = -0.636863167258597 HOMO = -0.864097449266 LUMO = -0.636863167259 gap/eV = 6.18336 alpha mo_energy = [-25.33290957 -1.78263972 -1.01099702 -1.00847599 -0.90130847 -0.32301462] beta mo_energy = [-25.31155217 -1.6805163 -0.97549473 -0.86409745 -0.63686317 -0.3152779 ] multiplicity = 0.75170784 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15143049307923 E2 = 38.397056325347975 Ecoul = 48.57912430307429 Exc = -10.182067977726312 Extra cycle E= -98.4247424420222 delta_E= -2.56e-10 |g|= 5.39e-06 |ddm|= 3.36e-05 CPU time for scf_cycle 0.60 sec, wall time 0.17 sec CPU time for SCF 0.60 sec, wall time 0.17 sec converged SCF energy = -98.4247424420222 = 0.75170784 2S+1 = 2.0017071 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3512.61 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.04 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.13 sec, wall time 0.05 sec alpha nocc = 5 HOMO = -0.397390355351474 LUMO = 0.124063993304041 WARN: beta nocc = 4 HOMO -0.397390355351474 >= LUMO -0.397390355351474 WARN: HOMO -0.397390355351474 >= LUMO -0.397390355351474 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579110997 E2 = 38.20679405739885 Ecoul = 48.361742609198345 Exc = -10.15494855179949 cycle= 1 E= -98.420700008002 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.920915783400359 LUMO = -0.31679075538749 beta nocc = 4 HOMO = -0.885149009815219 LUMO = -0.657546974034268 HOMO = -0.885149009815 LUMO = -0.657546974034 gap/eV = 6.19337 alpha mo_energy = [-25.37260762 -1.79952272 -1.02808133 -1.02302699 -0.92091578 -0.33068855] beta mo_energy = [-25.35217456 -1.70087739 -0.99004141 -0.88514901 -0.65754697 -0.31679076] multiplicity = 0.75051007 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.23038319509442 E2 = 38.476303568774036 Ecoul = 48.668148282850865 Exc = -10.19184471407683 cycle= 2 E= -98.4244479006113 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.895906526022468 LUMO = -0.313839473147729 beta nocc = 4 HOMO = -0.859381975946951 LUMO = -0.632257745424074 HOMO = -0.859381975947 LUMO = -0.632257745424 gap/eV = 6.18037 alpha mo_energy = [-25.32345009 -1.77739221 -1.00618114 -1.00307789 -0.89590653 -0.32526131] beta mo_energy = [-25.3025467 -1.67721583 -0.97265563 -0.85938198 -0.63225775 -0.31383947] multiplicity = 0.75099023 2S+1 = 2.00099 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1302236059933 E2 = 38.37588795864501 Ecoul = 48.554930351471334 Exc = -10.179042392826329 cycle= 3 E= -98.4247039216392 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901316014331649 LUMO = -0.31438943246868 beta nocc = 4 HOMO = -0.864438163994978 LUMO = -0.637255567626672 HOMO = -0.864438163995 LUMO = -0.637255567627 gap/eV = 6.18195 alpha mo_energy = [-25.33313433 -1.78236116 -1.01059414 -1.0084844 -0.90131601 -0.3240146 ] beta mo_energy = [-25.31199641 -1.68108463 -0.97613004 -0.86443816 -0.63725557 -0.31438943] multiplicity = 0.75130315 2S+1 = 2.0013027 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1533002324396 E2 = 38.39893174709648 Ecoul = 48.58109299680562 Exc = -10.182161249709136 cycle= 4 E= -98.424736759634 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901288974868608 LUMO = -0.31521191701393 beta nocc = 4 HOMO = -0.864093814049851 LUMO = -0.636860845889675 HOMO = -0.86409381405 LUMO = -0.63686084589 gap/eV = 6.18332 alpha mo_energy = [-25.33288553 -1.78261012 -1.01093222 -1.00845658 -0.90128897 -0.32310794] beta mo_energy = [-25.31153875 -1.680528 -0.97555313 -0.86409381 -0.63686085 -0.31521192] multiplicity = 0.75167503 2S+1 = 2.0016743 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15138089790074 E2 = 38.39700676640372 Ecoul = 48.579057429298096 Exc = -10.18205066289438 cycle= 5 E= -98.4247424057879 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901307290149248 LUMO = -0.315275646722071 beta nocc = 4 HOMO = -0.864096077893452 LUMO = -0.636861580488126 HOMO = -0.864096077893 LUMO = -0.636861580488 gap/eV = 6.18337 alpha mo_energy = [-25.33290767 -1.78263898 -1.010993 -1.00847481 -0.90130729 -0.32301822] beta mo_energy = [-25.31155018 -1.68051498 -0.97549585 -0.86409608 -0.63686158 -0.31527565] multiplicity = 0.75170684 2S+1 = 2.0017061 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142844236857 E2 = 38.39705427522536 Ecoul = 48.57912168938848 Exc = -10.182067414163118 cycle= 6 E= -98.4247424414341 delta_E= -3.56e-08 |g|= 7.3e-06 |ddm|= 0.000518 CPU time for cycle= 6 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308475528838 LUMO = -0.31527790366632 beta nocc = 4 HOMO = -0.864097458611897 LUMO = -0.636863180675631 HOMO = -0.864097458612 LUMO = -0.636863180676 gap/eV = 6.18336 alpha mo_energy = [-25.33290959 -1.78263972 -1.01099702 -1.008476 -0.90130848 -0.32301463] beta mo_energy = [-25.3115522 -1.68051631 -0.97549476 -0.86409746 -0.63686318 -0.3152779 ] multiplicity = 0.75170784 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514304645559 E2 = 38.39705629708045 Ecoul = 48.57912427102051 Exc = -10.182067973940066 cycle= 7 E= -98.4247424417664 delta_E= -3.32e-10 |g|= 5.39e-06 |ddm|= 4.2e-05 CPU time for cycle= 7 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308466144363 LUMO = -0.315277896174435 beta nocc = 4 HOMO = -0.864097449266496 LUMO = -0.636863167258594 HOMO = -0.864097449266 LUMO = -0.636863167259 gap/eV = 6.18336 alpha mo_energy = [-25.33290957 -1.78263972 -1.01099702 -1.00847599 -0.90130847 -0.32301462] beta mo_energy = [-25.31155217 -1.6805163 -0.97549473 -0.86409745 -0.63686317 -0.3152779 ] multiplicity = 0.75170784 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15143049307923 E2 = 38.39705632534797 Ecoul = 48.57912430307428 Exc = -10.18206797772631 Extra cycle E= -98.4247424420222 delta_E= -2.56e-10 |g|= 5.39e-06 |ddm|= 3.36e-05 CPU time for scf_cycle 0.59 sec, wall time 0.17 sec CPU time for SCF 0.59 sec, wall time 0.17 sec converged SCF energy = -98.4247424420222 = 0.75170784 2S+1 = 2.0017071 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_uevgw_exact.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:32:59 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3513.36 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.05 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578441 Ecoul = 53.43683731573719 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.14 sec, wall time 0.06 sec alpha nocc = 5 HOMO = -0.397390355351472 LUMO = 0.124063993304041 WARN: beta nocc = 4 HOMO -0.397390355351472 >= LUMO -0.397390355351472 WARN: HOMO -0.397390355351472 >= LUMO -0.397390355351472 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579110997 E2 = 38.20679396567765 Ecoul = 48.36174260919834 Exc = -10.154948643520694 cycle= 1 E= -98.4207000997232 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.920915791282241 LUMO = -0.316790363063543 beta nocc = 4 HOMO = -0.885149598746731 LUMO = -0.657547546247681 HOMO = -0.885149598747 LUMO = -0.657547546248 gap/eV = 6.19337 alpha mo_energy = [-25.37260762 -1.79952272 -1.02808134 -1.02302698 -0.92091579 -0.33068855] beta mo_energy = [-25.35217412 -1.70087764 -0.99004107 -0.8851496 -0.65754755 -0.31679036] multiplicity = 0.7505101 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.2303806512469 E2 = 38.47630093592147 Ecoul = 48.668145402721784 Exc = -10.191844466800315 cycle= 2 E= -98.4244479896163 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.895906746691966 LUMO = -0.313839063767583 beta nocc = 4 HOMO = -0.859382808386683 LUMO = -0.632258641271003 HOMO = -0.859382808387 LUMO = -0.632258641271 gap/eV = 6.18036 alpha mo_energy = [-25.32345048 -1.77739241 -1.00618132 -1.00307811 -0.89590675 -0.32526126] beta mo_energy = [-25.30254672 -1.6772162 -0.97265534 -0.85938281 -0.63225864 -0.31383906] multiplicity = 0.75099029 2S+1 = 2.00099 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.13022141404142 E2 = 38.375885677274894 Ecoul = 48.55492790525132 Exc = -10.179042227976424 cycle= 3 E= -98.4247040110574 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901316264267517 LUMO = -0.314389091035458 beta nocc = 4 HOMO = -0.864439013580701 LUMO = -0.637256312328929 HOMO = -0.864439013581 LUMO = -0.637256312329 gap/eV = 6.18196 alpha mo_energy = [-25.33313476 -1.7823614 -1.01059435 -1.00848465 -0.90131626 -0.3240145 ] beta mo_energy = [-25.31199643 -1.68108501 -0.97612977 -0.86443901 -0.63725631 -0.31438909] multiplicity = 0.75130323 2S+1 = 2.0013028 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15329834315918 E2 = 38.39892976726813 Ecoul = 48.581090894317896 Exc = -10.182161127049765 cycle= 4 E= -98.424736850182 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901289206381725 LUMO = -0.315211610231485 beta nocc = 4 HOMO = -0.86409463345629 LUMO = -0.63686150395947 HOMO = -0.864094633456 LUMO = -0.636861503959 gap/eV = 6.18333 alpha mo_energy = [-25.33288592 -1.78261035 -1.01093243 -1.0084568 -0.90128921 -0.32310782] beta mo_energy = [-25.31153871 -1.68052835 -0.97555284 -0.86409463 -0.6368615 -0.31521161] multiplicity = 0.75167513 2S+1 = 2.0016744 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1513789532881 E2 = 38.39700473111043 Ecoul = 48.579055271832274 Exc = -10.18205054072185 cycle= 5 E= -98.4247424964686 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.90130752080008 LUMO = -0.315275337310497 beta nocc = 4 HOMO = -0.864096897535766 LUMO = -0.636862236111637 HOMO = -0.864096897536 LUMO = -0.636862236112 gap/eV = 6.18337 alpha mo_energy = [-25.33290806 -1.7826392 -1.01099321 -1.00847504 -0.90130752 -0.32301811] beta mo_energy = [-25.31155014 -1.68051534 -0.97549557 -0.8640969 -0.63686224 -0.31527534] multiplicity = 0.75170694 2S+1 = 2.0017062 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514265063822 E2 = 38.39705224863307 Ecoul = 48.57911954142975 Exc = -10.18206729279668 cycle= 6 E= -98.42474253204 delta_E= -3.56e-08 |g|= 6.82e-06 |ddm|= 0.000517 CPU time for cycle= 6 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308706076005 LUMO = -0.315277594285069 beta nocc = 4 HOMO = -0.864098277912615 LUMO = -0.63686383644191 HOMO = -0.864098277913 LUMO = -0.636863836442 gap/eV = 6.18336 alpha mo_energy = [-25.33290998 -1.78263995 -1.01099723 -1.00847623 -0.90130871 -0.32301451] beta mo_energy = [-25.31155216 -1.68051667 -0.97549448 -0.86409828 -0.63686384 -0.31527759] multiplicity = 0.75170795 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142852850352 E2 = 38.39705427048972 Ecoul = 48.57912212298256 Exc = -10.182067852492846 cycle= 7 E= -98.4247425323047 delta_E= -2.65e-10 |g|= 4.71e-06 |ddm|= 3.79e-05 CPU time for cycle= 7 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901308696689144 LUMO = -0.315277586823009 beta nocc = 4 HOMO = -0.864098268317394 LUMO = -0.63686382358836 HOMO = -0.864098268317 LUMO = -0.636863823588 gap/eV = 6.18336 alpha mo_energy = [-25.33290996 -1.78263994 -1.01099723 -1.00847622 -0.9013087 -0.32301451] beta mo_energy = [-25.31155213 -1.68051665 -0.97549445 -0.86409827 -0.63686382 -0.31527759] multiplicity = 0.75170795 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142855718832 E2 = 38.39705429897941 Ecoul = 48.57912215521704 Exc = -10.182067856237634 Extra cycle E= -98.4247425324998 delta_E= -1.95e-10 |g|= 4.71e-06 |ddm|= 2.93e-05 CPU time for scf_cycle 0.61 sec, wall time 0.18 sec CPU time for SCF 0.61 sec, wall time 0.18 sec converged SCF energy = -98.4247425324998 = 0.75170795 2S+1 = 2.0017072 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:00 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3514.01 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.04 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578441 Ecoul = 53.43683731573719 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.13 sec, wall time 0.05 sec alpha nocc = 5 HOMO = -0.397390355351472 LUMO = 0.124063993304039 WARN: beta nocc = 4 HOMO -0.397390355351472 >= LUMO -0.397390355351472 WARN: HOMO -0.397390355351472 >= LUMO -0.397390355351472 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579111 E2 = 38.206793505241386 Ecoul = 48.36174260919836 Exc = -10.154949103956971 cycle= 1 E= -98.4207005601595 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.92091576157665 LUMO = -0.316790530484947 beta nocc = 4 HOMO = -0.885151381020124 LUMO = -0.657542411572645 HOMO = -0.88515138102 LUMO = -0.657542411573 gap/eV = 6.19356 alpha mo_energy = [-25.37260763 -1.79952272 -1.02808136 -1.02302699 -0.92091576 -0.33068856] beta mo_energy = [-25.35217287 -1.70087741 -0.9900411 -0.88515138 -0.65754241 -0.31679053] multiplicity = 0.75051009 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.23038169711828 E2 = 38.47630151889293 Ecoul = 48.66814658872721 Exc = -10.19184506983428 cycle= 2 E= -98.4244484525162 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.895906629308317 LUMO = -0.313839251990965 beta nocc = 4 HOMO = -0.859384453023126 LUMO = -0.632253338058326 HOMO = -0.859384453023 LUMO = -0.632253338058 gap/eV = 6.18055 alpha mo_energy = [-25.32345032 -1.77739233 -1.00618125 -1.00307804 -0.89590663 -0.32526128] beta mo_energy = [-25.30254528 -1.67721591 -0.97265539 -0.85938445 -0.63225334 -0.31383925] multiplicity = 0.75099026 2S+1 = 2.00099 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1302224197768 E2 = 38.37588622076045 Ecoul = 48.554929030312195 Exc = -10.179042809551744 cycle= 3 E= -98.4247044733073 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901316134247866 LUMO = -0.314389236951033 beta nocc = 4 HOMO = -0.864440672796164 LUMO = -0.637251064496234 HOMO = -0.864440672796 LUMO = -0.637251064496 gap/eV = 6.18214 alpha mo_energy = [-25.33313458 -1.7823613 -1.01059427 -1.00848457 -0.90131613 -0.32401454] beta mo_energy = [-25.31199499 -1.68108471 -0.97612979 -0.86444067 -0.63725106 -0.31438924] multiplicity = 0.7513032 2S+1 = 2.0013028 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1532991306315 E2 = 38.39893009318384 Ecoul = 48.58109177276295 Exc = -10.18216167957911 cycle= 4 E= -98.4247373117386 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901289087786838 LUMO = -0.315211738472357 beta nocc = 4 HOMO = -0.864096315887609 LUMO = -0.636856297639583 HOMO = -0.864096315888 LUMO = -0.63685629764 gap/eV = 6.18352 alpha mo_energy = [-25.33288577 -1.78261026 -1.01093235 -1.00845673 -0.90128909 -0.32310787] beta mo_energy = [-25.3115373 -1.68052806 -0.97555286 -0.86409632 -0.6368563 -0.31521174] multiplicity = 0.75167509 2S+1 = 2.0016744 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15137973873803 E2 = 38.39700505532819 Ecoul = 48.57905614552375 Exc = -10.182051090195564 cycle= 5 E= -98.4247429577008 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901307403136563 LUMO = -0.315275467120248 beta nocc = 4 HOMO = -0.864098580070542 LUMO = -0.636857032632476 HOMO = -0.864098580071 LUMO = -0.636857032632 gap/eV = 6.18356 alpha mo_energy = [-25.33290791 -1.78263911 -1.01099313 -1.00847497 -0.9013074 -0.32301815] beta mo_energy = [-25.31154873 -1.68051505 -0.97549559 -0.86409858 -0.63685703 -0.31527547] multiplicity = 0.7517069 2S+1 = 2.0017062 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514272871771 E2 = 38.39705256838502 Ecoul = 48.57912041014397 Exc = -10.182067841758954 cycle= 6 E= -98.424742993083 delta_E= -3.54e-08 |g|= 5.3e-06 |ddm|= 0.000516 CPU time for cycle= 6 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901308588443752 LUMO = -0.315277724132201 beta nocc = 4 HOMO = -0.864099959633673 LUMO = -0.63685863514912 HOMO = -0.864099959634 LUMO = -0.636858635149 gap/eV = 6.18355 alpha mo_energy = [-25.33290982 -1.78263986 -1.01099715 -1.00847616 -0.90130859 -0.32301456] beta mo_energy = [-25.31155075 -1.68051637 -0.97549449 -0.86409996 -0.63685864 -0.31527772] multiplicity = 0.75170791 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142930967434 E2 = 38.39705459079819 Ecoul = 48.579122992118805 Exc = -10.182068401320615 cycle= 7 E= -98.4247429931671 delta_E= -8.41e-11 |g|= 1.94e-06 |ddm|= 2.34e-05 CPU time for cycle= 7 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901308579044946 LUMO = -0.315277716726643 beta nocc = 4 HOMO = -0.864099949257249 LUMO = -0.636858624091685 HOMO = -0.864099949257 LUMO = -0.636858624092 gap/eV = 6.18355 alpha mo_energy = [-25.3329098 -1.78263985 -1.01099715 -1.00847615 -0.90130858 -0.32301455] beta mo_energy = [-25.31155073 -1.68051636 -0.97549447 -0.86409995 -0.63685862 -0.31527772] multiplicity = 0.75170791 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514293386701 E2 = 38.39705461976092 Ecoul = 48.579123024700436 Exc = -10.182068404939514 Extra cycle E= -98.4247429932001 delta_E= -3.3e-11 |g|= 1.94e-06 |ddm|= 1.21e-05 CPU time for scf_cycle 0.56 sec, wall time 0.16 sec CPU time for SCF 0.57 sec, wall time 0.17 sec converged SCF energy = -98.4247429932001 = 0.75170791 2S+1 = 2.0017072 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_ugw.py WARN: beta nocc = 3 HOMO -0.350826694589575 >= LUMO -0.350826694589572 WARN: HOMO -0.350826694589567 >= LUMO -0.350826694589572 WARN: GW QP energies may not be sorted from min to max output file: /dev/null .. pyscf/gw/test/test_ugw_ac.py WARN: HOMO -0.433695185444734 >= LUMO -0.433695185444733 converged SCF energy = -75.8242704640986 = 0.75253418 2S+1 = 2.0025326 WARN: GW QP energies may not be sorted from min to max . pyscf/gw/test/test_ugw_cd.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:00 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3516.92 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom O rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 990, boxes in each direction [7 9 8] Padding 6 grids tot grids = 33704 CPU time for setting up grids 0.06 sec, wall time 0.03 sec nelec by numeric integration = [4.99313281 4.99313281] CPU time for vxc 0.13 sec, wall time 0.04 sec E1 = -121.52134995454327 E2 = 36.13059824372628 Ecoul = 45.187381445413074 Exc = -9.056783201686788 init E= -76.1981806248405 cond(S) = 102.23076031851376 CPU time for initialize scf 0.25 sec, wall time 0.10 sec alpha nocc = 5 HOMO = -0.433695185444734 LUMO = 0.0151067275768364 beta nocc = 4 HOMO = -0.515030277297741 LUMO = -0.433695185444734 WARN: HOMO -0.433695185444734 >= LUMO -0.433695185444734 alpha mo_energy = [-19.4382462 -1.19193429 -0.63732808 -0.51503028 -0.43369519 0.01510673 0.09193416 0.52339842 0.58539396 0.81000849 0.81726744 0.92438523 1.02557921 1.30339315 1.35498781 1.50127179 1.76750864 2.16287374 2.19412743 2.81634001 2.86862683 3.0621256 3.3831937 3.70042228] beta mo_energy = [-19.4382462 -1.19193429 -0.63732808 -0.51503028 -0.43369519 0.01510673 0.09193416 0.52339842 0.58539396 0.81000849 0.81726744 0.92438523 1.02557921 1.30339315 1.35498781 1.50127179 1.76750864 2.16287374 2.19412743 2.81634001 2.86862683 3.0621256 3.3831937 3.70042228] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.58667034121254 E2 = 32.58655474776454 Ecoul = 41.406943550460916 Exc = -8.820388802696378 cycle= 1 E= -75.8075445074715 delta_E= 0.391 |g|= 0.186 |ddm|= 1.06 CPU time for cycle= 1 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.917302389770407 LUMO = -0.271662837349083 beta nocc = 4 HOMO = -0.884632462124849 LUMO = -0.637422727674302 HOMO = -0.884632462125 LUMO = -0.637422727674 gap/eV = 6.72692 alpha mo_energy = [-19.85779036 -1.5967253 -1.06682329 -0.93622204 -0.91730239 -0.28461727 -0.204437 0.18194863 0.22184403 0.42693659 0.48700932 0.60285497 0.65320033 0.8857471 0.97056522 1.09918728 1.37698888 1.76944137 1.77318666 2.39766289 2.44595657 2.68056237 2.97305918 3.33077497] beta mo_energy = [-19.83358043 -1.52631366 -1.04418996 -0.88463246 -0.63742273 -0.27166284 -0.19668546 0.18744064 0.23747747 0.50423947 0.5273106 0.61535443 0.68441391 0.9114324 0.99253693 1.12836558 1.37972419 1.7786298 1.82342281 2.47263419 2.52113549 2.70388083 3.03504686 3.34280944] multiplicity = 0.75134449 2S+1 = 2.001344 nelec by numeric integration = [5.00000012 4.0000001 ] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -118.26385506820014 E2 = 33.24927011784182 Ecoul = 42.187746033775866 Exc = -8.938475915934045 cycle= 2 E= -75.8220138643818 delta_E= -0.0145 |g|= 0.0788 |ddm|= 0.199 CPU time for cycle= 2 0.11 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.878331480161561 LUMO = -0.249147276836185 beta nocc = 4 HOMO = -0.846818378185099 LUMO = -0.58625424791401 HOMO = -0.846818378185 LUMO = -0.586254247914 gap/eV = 7.09031 alpha mo_energy = [-19.74710946 -1.54441631 -1.0204077 -0.89232197 -0.87833148 -0.26216911 -0.18177571 0.20436519 0.2500489 0.45806893 0.51209496 0.62876221 0.6839504 0.91681358 0.99797461 1.12712419 1.40226677 1.80683892 1.81185493 2.43664903 2.4844812 2.72071326 3.01282379 3.37176221] beta mo_energy = [-19.7196036 -1.4700204 -0.99817746 -0.84681838 -0.58625425 -0.24914728 -0.17453629 0.20769206 0.26493986 0.52976688 0.5673622 0.64137694 0.71383183 0.94024801 1.017551 1.15370709 1.40241953 1.81496318 1.86417306 2.51528638 2.56339387 2.74429351 3.07744714 3.38377861] multiplicity = 0.75191498 2S+1 = 2.0019141 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.87811802986434 E2 = 32.86167772543366 Ecoul = 41.74353154688541 Exc = -8.881853821451749 cycle= 3 E= -75.8238692184541 delta_E= -0.00186 |g|= 0.0318 |ddm|= 0.0632 CPU time for cycle= 3 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.889592215842109 LUMO = -0.249179066267776 beta nocc = 4 HOMO = -0.857921128663292 LUMO = -0.59518062222434 HOMO = -0.857921128663 LUMO = -0.595180622224 gap/eV = 7.14953 alpha mo_energy = [-19.77901757 -1.55364908 -1.02735226 -0.90543235 -0.88959222 -0.26200079 -0.18245229 0.20525135 0.25101167 0.4499821 0.50467025 0.62323697 0.68079144 0.91800531 0.99717506 1.12728271 1.40507577 1.80496652 1.80898177 2.42814596 2.47570605 2.71306098 3.00564875 3.36350328] beta mo_energy = [-19.7504513 -1.4770766 -1.0046574 -0.85792113 -0.59518062 -0.24917907 -0.17565504 0.20721614 0.26485477 0.5224791 0.55926105 0.63597951 0.71054464 0.940575 1.01594411 1.15306565 1.40381215 1.81238049 1.861684 2.50778381 2.55580819 2.73669338 3.07081508 3.3755967 ] multiplicity = 0.75219362 2S+1 = 2.0021924 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -118.01502132042658 E2 = 32.998199020305975 Ecoul = 41.90014585174045 Exc = -8.901946831434469 cycle= 4 E= -75.8242512141441 delta_E= -0.000382 |g|= 0.00609 |ddm|= 0.0234 CPU time for cycle= 4 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887368810729445 LUMO = -0.248953462375958 beta nocc = 4 HOMO = -0.855167233343664 LUMO = -0.592417149617672 HOMO = -0.855167233344 LUMO = -0.592417149618 gap/eV = 7.14979 alpha mo_energy = [-19.77452639 -1.55264321 -1.0259805 -0.90422626 -0.88736881 -0.26155439 -0.18161518 0.20625229 0.25181513 0.4510851 0.50638149 0.62453961 0.68164132 0.91879858 0.99817288 1.12819915 1.40573486 1.8060841 1.8099113 2.42959233 2.47724704 2.71459159 3.00714889 3.36519539] beta mo_energy = [-19.74513048 -1.47519929 -1.0031167 -0.85516723 -0.59241715 -0.24895346 -0.17504313 0.20727682 0.26482725 0.52428846 0.56136816 0.63747059 0.71135746 0.94035877 1.01626596 1.15310566 1.40342882 1.81307152 1.86257134 2.50982981 2.55812156 2.73852592 3.07288846 3.37752547] multiplicity = 0.75241212 2S+1 = 2.0024107 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.99613825669343 E2 = 32.97929788192684 Ecoul = 41.87876282304866 Exc = -8.89946494112182 cycle= 5 E= -75.82426928879 delta_E= -1.81e-05 |g|= 0.000983 |ddm|= 0.00488 CPU time for cycle= 5 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887714502048822 LUMO = -0.249134360757415 beta nocc = 4 HOMO = -0.85522248349572 LUMO = -0.592436651724935 HOMO = -0.855222483496 LUMO = -0.592436651725 gap/eV = 7.15077 alpha mo_energy = [-19.77501093 -1.55302255 -1.02630438 -0.90457135 -0.8877145 -0.26158798 -0.1816835 0.20635204 0.25191141 0.45088688 0.50620486 0.62432106 0.68151765 0.9188579 0.99817457 1.12825607 1.40584579 1.80597505 1.80981801 2.42937658 2.47696714 2.71431995 3.00690449 3.36488955] beta mo_energy = [-19.74529108 -1.47517637 -1.00320632 -0.85522248 -0.59243665 -0.24913436 -0.17523773 0.20689107 0.26445512 0.5241815 0.56130697 0.6374054 0.71122584 0.93996937 1.01598435 1.15274518 1.40301154 1.81277559 1.86232347 2.50974155 2.55804678 2.73842809 3.07275521 3.3774329 ] multiplicity = 0.75251527 2S+1 = 2.0025137 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.9972521254491 E2 = 32.98041060916324 Ecoul = 41.88011783341424 Exc = -8.899707224251 cycle= 6 E= -75.8242704303093 delta_E= -1.14e-06 |g|= 0.000156 |ddm|= 0.00162 CPU time for cycle= 6 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887736609616179 LUMO = -0.249138868883805 beta nocc = 4 HOMO = -0.855181219205343 LUMO = -0.592430175056639 HOMO = -0.855181219205 LUMO = -0.592430175057 gap/eV = 7.14982 alpha mo_energy = [-19.77499428 -1.55303272 -1.02630959 -0.90455972 -0.88773661 -0.26155064 -0.18164762 0.20642178 0.25198725 0.45089726 0.50620104 0.62431234 0.68153072 0.91892133 0.9982165 1.12831274 1.40592464 1.80602536 1.80986802 2.42938427 2.47697383 2.71431679 3.00691988 3.36488204] beta mo_energy = [-19.74523761 -1.47513123 -1.00315896 -0.85518122 -0.59243018 -0.24913887 -0.17523873 0.20686367 0.26442924 0.52419622 0.56131255 0.63743205 0.71123661 0.93995728 1.01597907 1.1527287 1.40298946 1.81278596 1.86232035 2.509758 2.55807204 2.7384631 3.07276539 3.37747345] multiplicity = 0.75253317 2S+1 = 2.0025316 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.11 sec, wall time 0.03 sec E1 = -117.99723090880036 E2 = 32.98038935891792 Ecoul = 41.88009964021699 Exc = -8.899710281299068 cycle= 7 E= -75.8242704639059 delta_E= -3.36e-08 |g|= 1.33e-05 |ddm|= 0.000313 CPU time for cycle= 7 0.12 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887734796046249 LUMO = -0.249140038616439 beta nocc = 4 HOMO = -0.855176702664922 LUMO = -0.592427552121415 HOMO = -0.855176702665 LUMO = -0.592427552121 gap/eV = 7.14977 alpha mo_energy = [-19.77499159 -1.553031 -1.02630836 -0.90455464 -0.8877348 -0.26154767 -0.18164373 0.20642666 0.25199178 0.45090089 0.50620295 0.62431378 0.68153259 0.91892438 0.99821888 1.12831605 1.40592796 1.80602864 1.80987158 2.42938764 2.47697736 2.71431886 3.00692322 3.36488416] beta mo_energy = [-19.74523551 -1.47512864 -1.00315692 -0.8551767 -0.59242755 -0.24914004 -0.17524007 0.20686065 0.26442558 0.52419898 0.56131464 0.63743535 0.71123795 0.9399552 1.01597908 1.15272717 1.40298602 1.81278438 1.86231877 2.50976159 2.55807541 2.7384667 3.07276666 3.37747704] multiplicity = 0.75253416 2S+1 = 2.0025326 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.12 sec, wall time 0.04 sec E1 = -117.99720459281991 E2 = 32.980363042745616 Ecoul = 41.88006995819158 Exc = -8.89970691544596 cycle= 8 E= -75.8242704640978 delta_E= -1.92e-10 |g|= 1.11e-06 |ddm|= 2.5e-05 CPU time for cycle= 8 0.14 sec, wall time 0.04 sec alpha nocc = 5 HOMO = -0.887735121719286 LUMO = -0.249140127980513 beta nocc = 4 HOMO = -0.855177225423547 LUMO = -0.592427911498952 HOMO = -0.855177225424 LUMO = -0.592427911499 gap/eV = 7.14977 alpha mo_energy = [-19.77499237 -1.55303136 -1.02630852 -0.90455511 -0.88773512 -0.2615477 -0.18164367 0.20642675 0.25199183 0.45090056 0.5062027 0.62431352 0.68153242 0.91892434 0.99821875 1.12831597 1.405928 1.8060286 1.80987142 2.42938725 2.476977 2.71431853 3.00692296 3.36488387] beta mo_energy = [-19.74523646 -1.47512898 -1.00315741 -0.85517723 -0.59242791 -0.24914013 -0.17524034 0.2068604 0.26442538 0.52419866 0.5613143 0.63743512 0.71123775 0.93995503 1.01597894 1.152727 1.40298588 1.81278401 1.8623185 2.50976129 2.55807498 2.73846636 3.07276626 3.37747662] multiplicity = 0.75253418 2S+1 = 2.0025326 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.11 sec, wall time 0.03 sec E1 = -117.99720842550136 E2 = 32.980366875426185 Ecoul = 41.88007435419379 Exc = -8.899707478767603 Extra cycle E= -75.8242704640986 delta_E= -8.81e-13 |g|= 5.66e-07 |ddm|= 1.58e-06 CPU time for scf_cycle 1.26 sec, wall time 0.37 sec CPU time for SCF 1.26 sec, wall time 0.37 sec converged SCF energy = -75.8242704640986 = 0.75253418 2S+1 = 2.0025326 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = UGWCD GW nmo = 24 GW nocc = (np.int64(5), np.int64(4)), nvir = . at 0x7f57c8235d50> frozen orbitals = None off-diagonal self-energy = False GW density matrix = False density-fitting for exchange = False outcore for self-energy= False broadening parameter = 1.000e-03 number of grids = 100 analytic continuation method = pade imaginary frequency cutoff = 5.0 Pade points = 18 Pade step ratio = 0.667 use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec Computing the imaginary part Computing Wmn on imaginary axis (100 points) 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 QP energy for orb 0: -20.32246555879055 Number of iterations: 7 QP energy for orb 1: -1.6775497082350364 Number of iterations: 6 QP energy for orb 2: -1.178829583970864 Number of iterations: 4 QP energy for orb 3: -1.0314422510848178 Number of iterations: 4 QP energy for orb 4: -1.026819863579961 Number of iterations: 6 QP energy for orb 5: -0.15525782852300082 Number of iterations: 3 QP energy for orb 6: -0.0698444607036001 Number of iterations: 3 QP energy for orb 7: 0.34739916352647765 Number of iterations: 4 QP energy for orb 0: -20.285458344850376 Number of iterations: 7 QP energy for orb 1: -1.624647570031428 Number of iterations: 5 QP energy for orb 2: -1.15530690383503 Number of iterations: 4 QP energy for orb 3: -0.9940105952938225 Number of iterations: 4 QP energy for orb 4: -0.42543710608122987 Number of iterations: 4 QP energy for orb 5: -0.14511689750551396 Number of iterations: 3 QP energy for orb 6: -0.06124054683506601 Number of iterations: 5 QP energy for orb 7: 0.34968484915248277 Number of iterations: 3 GW mo_energy = [[-20.32246556 -1.67754971 -1.17882958 -1.03144225 -1.02681986 -0.15525783 -0.06984446 0.34739916 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ] [-20.28545834 -1.62464757 -1.1553069 -0.9940106 -0.42543711 -0.1451169 -0.06124055 0.34968485 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. ]] CPU time for UGWCD 0.97 sec, wall time 0.25 sec . pyscf/gw/test/test_ugw_exact_df.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:01 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3519.16 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom O rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 990, boxes in each direction [7 9 8] Padding 6 grids tot grids = 33704 CPU time for setting up grids 0.05 sec, wall time 0.03 sec nelec by numeric integration = [4.99313281 4.99313281] CPU time for vxc 0.10 sec, wall time 0.02 sec E1 = -121.52134995454327 E2 = 36.13059824372629 Ecoul = 45.187381445413074 Exc = -9.056783201686786 init E= -76.1981806248404 cond(S) = 102.23076031851376 CPU time for initialize scf 0.20 sec, wall time 0.08 sec alpha nocc = 5 HOMO = -0.433695185444736 LUMO = 0.0151067275768373 beta nocc = 4 HOMO = -0.51503027729774 LUMO = -0.433695185444733 WARN: HOMO -0.433695185444736 >= LUMO -0.433695185444733 alpha mo_energy = [-19.4382462 -1.19193429 -0.63732808 -0.51503028 -0.43369519 0.01510673 0.09193416 0.52339842 0.58539396 0.81000849 0.81726744 0.92438523 1.02557921 1.30339315 1.35498781 1.50127179 1.76750864 2.16287374 2.19412743 2.81634001 2.86862683 3.0621256 3.3831937 3.70042228] beta mo_energy = [-19.4382462 -1.19193429 -0.63732808 -0.51503028 -0.43369519 0.01510673 0.09193416 0.52339842 0.58539396 0.81000849 0.81726744 0.92438523 1.02557921 1.30339315 1.35498781 1.50127179 1.76750864 2.16287374 2.19412743 2.81634001 2.86862683 3.0621256 3.3831937 3.70042228] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.58667034121248 E2 = 32.58655474776455 Ecoul = 41.40694355046093 Exc = -8.820388802696378 cycle= 1 E= -75.8075445074714 delta_E= 0.391 |g|= 0.186 |ddm|= 1.06 CPU time for cycle= 1 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.917302389770404 LUMO = -0.271662837349082 beta nocc = 4 HOMO = -0.884632462124845 LUMO = -0.637422727674301 HOMO = -0.884632462125 LUMO = -0.637422727674 gap/eV = 6.72692 alpha mo_energy = [-19.85779036 -1.5967253 -1.06682329 -0.93622204 -0.91730239 -0.28461727 -0.204437 0.18194863 0.22184403 0.42693659 0.48700932 0.60285497 0.65320033 0.8857471 0.97056522 1.09918728 1.37698888 1.76944137 1.77318666 2.39766289 2.44595657 2.68056237 2.97305918 3.33077497] beta mo_energy = [-19.83358043 -1.52631366 -1.04418996 -0.88463246 -0.63742273 -0.27166284 -0.19668546 0.18744064 0.23747747 0.50423947 0.5273106 0.61535443 0.68441391 0.9114324 0.99253693 1.12836558 1.37972419 1.7786298 1.82342281 2.47263419 2.52113549 2.70388083 3.03504686 3.34280944] multiplicity = 0.75134449 2S+1 = 2.001344 nelec by numeric integration = [5.00000012 4.0000001 ] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -118.26385506820021 E2 = 33.249270117841846 Ecoul = 42.187746033775895 Exc = -8.938475915934045 cycle= 2 E= -75.8220138643818 delta_E= -0.0145 |g|= 0.0788 |ddm|= 0.199 CPU time for cycle= 2 0.11 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.878331480161562 LUMO = -0.249147276836185 beta nocc = 4 HOMO = -0.8468183781851 LUMO = -0.586254247914006 HOMO = -0.846818378185 LUMO = -0.586254247914 gap/eV = 7.09031 alpha mo_energy = [-19.74710946 -1.54441631 -1.0204077 -0.89232197 -0.87833148 -0.26216911 -0.18177571 0.20436519 0.2500489 0.45806893 0.51209496 0.62876221 0.6839504 0.91681358 0.99797461 1.12712419 1.40226677 1.80683892 1.81185493 2.43664903 2.4844812 2.72071326 3.01282379 3.37176221] beta mo_energy = [-19.7196036 -1.4700204 -0.99817746 -0.84681838 -0.58625425 -0.24914728 -0.17453629 0.20769206 0.26493986 0.52976688 0.5673622 0.64137694 0.71383183 0.94024801 1.017551 1.15370709 1.40241953 1.81496318 1.86417306 2.51528638 2.56339387 2.74429351 3.07744714 3.38377861] multiplicity = 0.75191498 2S+1 = 2.0019141 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.87811802986437 E2 = 32.861677725433665 Ecoul = 41.743531546885414 Exc = -8.881853821451747 cycle= 3 E= -75.8238692184542 delta_E= -0.00186 |g|= 0.0318 |ddm|= 0.0632 CPU time for cycle= 3 0.11 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.889592215842111 LUMO = -0.249179066267779 beta nocc = 4 HOMO = -0.857921128663293 LUMO = -0.595180622224338 HOMO = -0.857921128663 LUMO = -0.595180622224 gap/eV = 7.14953 alpha mo_energy = [-19.77901757 -1.55364908 -1.02735226 -0.90543235 -0.88959222 -0.26200079 -0.18245229 0.20525135 0.25101167 0.4499821 0.50467025 0.62323697 0.68079144 0.91800531 0.99717506 1.12728271 1.40507577 1.80496652 1.80898177 2.42814596 2.47570605 2.71306098 3.00564875 3.36350328] beta mo_energy = [-19.7504513 -1.4770766 -1.0046574 -0.85792113 -0.59518062 -0.24917907 -0.17565504 0.20721614 0.26485477 0.5224791 0.55926105 0.63597951 0.71054464 0.940575 1.01594411 1.15306565 1.40381215 1.81238049 1.861684 2.50778381 2.55580819 2.73669338 3.07081508 3.3755967 ] multiplicity = 0.75219362 2S+1 = 2.0021924 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -118.01502132042657 E2 = 32.998199020305954 Ecoul = 41.90014585174042 Exc = -8.901946831434465 cycle= 4 E= -75.8242512141441 delta_E= -0.000382 |g|= 0.00609 |ddm|= 0.0234 CPU time for cycle= 4 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887368810729444 LUMO = -0.24895346237596 beta nocc = 4 HOMO = -0.855167233343664 LUMO = -0.592417149617674 HOMO = -0.855167233344 LUMO = -0.592417149618 gap/eV = 7.14979 alpha mo_energy = [-19.77452639 -1.55264321 -1.0259805 -0.90422626 -0.88736881 -0.26155439 -0.18161518 0.20625229 0.25181513 0.4510851 0.50638149 0.62453961 0.68164132 0.91879858 0.99817288 1.12819915 1.40573486 1.8060841 1.8099113 2.42959233 2.47724704 2.71459159 3.00714889 3.36519539] beta mo_energy = [-19.74513048 -1.47519929 -1.0031167 -0.85516723 -0.59241715 -0.24895346 -0.17504313 0.20727682 0.26482725 0.52428846 0.56136816 0.63747059 0.71135746 0.94035877 1.01626596 1.15310566 1.40342882 1.81307152 1.86257134 2.50982981 2.55812156 2.73852592 3.07288846 3.37752547] multiplicity = 0.75241212 2S+1 = 2.0024107 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.99613825669348 E2 = 32.97929788192688 Ecoul = 41.8787628230487 Exc = -8.899464941121824 cycle= 5 E= -75.8242692887901 delta_E= -1.81e-05 |g|= 0.000983 |ddm|= 0.00488 CPU time for cycle= 5 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887714502048821 LUMO = -0.249134360757409 beta nocc = 4 HOMO = -0.855222483495721 LUMO = -0.592436651724932 HOMO = -0.855222483496 LUMO = -0.592436651725 gap/eV = 7.15077 alpha mo_energy = [-19.77501093 -1.55302255 -1.02630438 -0.90457135 -0.8877145 -0.26158798 -0.1816835 0.20635204 0.25191141 0.45088688 0.50620486 0.62432106 0.68151765 0.9188579 0.99817457 1.12825607 1.40584579 1.80597505 1.80981801 2.42937658 2.47696714 2.71431995 3.00690449 3.36488955] beta mo_energy = [-19.74529108 -1.47517637 -1.00320632 -0.85522248 -0.59243665 -0.24913436 -0.17523773 0.20689107 0.26445512 0.5241815 0.56130697 0.6374054 0.71122584 0.93996937 1.01598435 1.15274518 1.40301154 1.81277559 1.86232347 2.50974155 2.55804678 2.73842809 3.07275521 3.3774329 ] multiplicity = 0.75251527 2S+1 = 2.0025137 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.99725212544911 E2 = 32.980410609163194 Ecoul = 41.88011783341419 Exc = -8.899707224250994 cycle= 6 E= -75.8242704303094 delta_E= -1.14e-06 |g|= 0.000156 |ddm|= 0.00162 CPU time for cycle= 6 0.11 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887736609616179 LUMO = -0.249138868883808 beta nocc = 4 HOMO = -0.855181219205343 LUMO = -0.592430175056637 HOMO = -0.855181219205 LUMO = -0.592430175057 gap/eV = 7.14982 alpha mo_energy = [-19.77499428 -1.55303272 -1.02630959 -0.90455972 -0.88773661 -0.26155064 -0.18164762 0.20642178 0.25198725 0.45089726 0.50620104 0.62431234 0.68153072 0.91892133 0.9982165 1.12831274 1.40592464 1.80602536 1.80986802 2.42938427 2.47697383 2.71431679 3.00691988 3.36488204] beta mo_energy = [-19.74523761 -1.47513123 -1.00315896 -0.85518122 -0.59243018 -0.24913887 -0.17523873 0.20686367 0.26442924 0.52419622 0.56131255 0.63743205 0.71123661 0.93995728 1.01597907 1.1527287 1.40298946 1.81278596 1.86232035 2.509758 2.55807204 2.7384631 3.07276539 3.37747345] multiplicity = 0.75253317 2S+1 = 2.0025316 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.99723090880052 E2 = 32.98038935891795 Ecoul = 41.88009964021702 Exc = -8.899710281299068 cycle= 7 E= -75.824270463906 delta_E= -3.36e-08 |g|= 1.33e-05 |ddm|= 0.000313 CPU time for cycle= 7 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887734796046245 LUMO = -0.24914003861644 beta nocc = 4 HOMO = -0.855176702664906 LUMO = -0.592427552121407 HOMO = -0.855176702665 LUMO = -0.592427552121 gap/eV = 7.14977 alpha mo_energy = [-19.77499159 -1.553031 -1.02630836 -0.90455464 -0.8877348 -0.26154767 -0.18164373 0.20642666 0.25199178 0.45090089 0.50620295 0.62431378 0.68153259 0.91892438 0.99821888 1.12831605 1.40592796 1.80602864 1.80987158 2.42938764 2.47697736 2.71431886 3.00692322 3.36488416] beta mo_energy = [-19.74523551 -1.47512864 -1.00315692 -0.8551767 -0.59242755 -0.24914004 -0.17524007 0.20686065 0.26442558 0.52419898 0.56131464 0.63743535 0.71123795 0.9399552 1.01597908 1.15272717 1.40298602 1.81278438 1.86231877 2.50976159 2.55807541 2.7384667 3.07276666 3.37747704] multiplicity = 0.75253416 2S+1 = 2.0025326 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.99720459281986 E2 = 32.98036304274552 Ecoul = 41.88006995819146 Exc = -8.899706915445943 cycle= 8 E= -75.8242704640978 delta_E= -1.92e-10 |g|= 1.11e-06 |ddm|= 2.5e-05 CPU time for cycle= 8 0.10 sec, wall time 0.03 sec alpha nocc = 5 HOMO = -0.887735121719297 LUMO = -0.249140127980514 beta nocc = 4 HOMO = -0.855177225423554 LUMO = -0.592427911498964 HOMO = -0.855177225424 LUMO = -0.592427911499 gap/eV = 7.14977 alpha mo_energy = [-19.77499237 -1.55303136 -1.02630852 -0.90455511 -0.88773512 -0.2615477 -0.18164367 0.20642675 0.25199183 0.45090056 0.5062027 0.62431352 0.68153242 0.91892434 0.99821875 1.12831597 1.405928 1.8060286 1.80987142 2.42938725 2.476977 2.71431853 3.00692296 3.36488387] beta mo_energy = [-19.74523646 -1.47512898 -1.00315741 -0.85517723 -0.59242791 -0.24914013 -0.17524034 0.2068604 0.26442538 0.52419866 0.5613143 0.63743512 0.71123775 0.93995503 1.01597894 1.152727 1.40298588 1.81278401 1.8623185 2.50976129 2.55807498 2.73846636 3.07276626 3.37747662] multiplicity = 0.75253418 2S+1 = 2.0025326 nelec by numeric integration = [5.00000012 4.00000011] CPU time for vxc 0.09 sec, wall time 0.02 sec E1 = -117.9972084255014 E2 = 32.980366875426284 Ecoul = 41.8800743541939 Exc = -8.899707478767615 Extra cycle E= -75.8242704640986 delta_E= -7.96e-13 |g|= 5.66e-07 |ddm|= 1.58e-06 CPU time for scf_cycle 1.14 sec, wall time 0.32 sec CPU time for SCF 1.14 sec, wall time 0.32 sec converged SCF energy = -75.8242704640986 = 0.75253418 2S+1 = 2.0025326 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = UGWExactDF GW nmo = 24 GW nocc = (np.int64(5), np.int64(4)), nvir = . at 0x7f57c8237970> broadening parameter = 1.000e-05 RPA exchange response = False use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 GW mo_energy spin-up = [-20.32245838 -1.6775353 -1.17882881 -1.03144085 -1.02679348 -0.15525785 -0.06984451 0.34739904 0.39984048 0.61952537 0.67479321 0.78673559 0.84305565 1.09977575 1.17685896 1.29652918 1.47597322 1.99179693 1.81444113 2.6642271 2.48108855 2.89206659 3.33678781 3.76532915] GW mo_energy spin-down = [-20.28545211 -1.62464271 -1.15530679 -0.99401046 -0.42543723 -0.14511698 -0.06124007 0.34968473 0.42507188 0.69275073 0.66712208 0.79803367 0.84800507 1.12492705 1.16793598 1.31992596 1.57222414 2.05194968 1.86237008 2.69819763 2.55845811 3.02965264 3.07113492 3.37774532] WARN: GW QP energies may not be sorted from min to max CPU time for GW 0.21 sec, wall time 0.08 sec HF energy@GW density = -75.55982279 GW correlation energy = -0.51678119 GW total energy = -76.07660398 .#INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:02 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 3 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 O 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 H 0.000000000000 -0.757100000000 0.586100000000 AA 0.000000000000 -1.430711648908 1.107568481608 Bohr 0.0 [INPUT] 3 H 0.000000000000 0.757100000000 0.586100000000 AA 0.000000000000 1.430711648908 1.107568481608 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] O [INPUT] 0 0 [5 /1 ] 2266.1767785 -0.0053431809926 340.87010191 -0.03989003923 77.363135167 -0.17853911985 21.47964494 -0.46427684959 6.6589433124 -0.44309745172 [INPUT] 0 0 [1 /1 ] 0.80975975668 1 [INPUT] 0 0 [1 /1 ] 0.25530772234 1 [INPUT] 1 0 [3 /1 ] 17.721504317 0.043394573193 3.863550544 0.23094120765 1.0480920883 0.51375311064 [INPUT] 1 0 [1 /1 ] 0.27641544411 1 [INPUT] 2 0 [1 /1 ] 1.2 1 [INPUT] H [INPUT] 0 0 [3 /1 ] 13.010701 0.019682158 1.9622572 0.13796524 0.44453796 0.47831935 [INPUT] 0 0 [1 /1 ] 0.12194962 1 [INPUT] 1 0 [1 /1 ] 0.8 1 nuclear repulsion = 9.19257108597653 number of shells = 12 number of NR pGTOs = 38 number of NR cGTOs = 24 basis = def2-svp ecp = {} CPU time: 3521.41 ******** ******** method = UHF initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 Set gradient conv threshold to 3.16228e-05 E1 = -121.52134995454327 E2 = 36.54842405453936 Ecoul = 45.18738144541308 Exc = -8.63895739087372 init E= -75.7803548140274 cond(S) = 102.23076031851376 CPU time for initialize scf 0.05 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.478825657957128 LUMO = 0.0990986054451191 beta nocc = 4 HOMO = -0.589241561282095 LUMO = -0.478825657957128 WARN: HOMO -0.478825657957128 >= LUMO -0.478825657957128 alpha mo_energy = [-20.78576985 -1.60416171 -0.75504187 -0.58924156 -0.47882566 0.09909861 0.19811698 0.71162155 0.78631017 1.05619498 1.08114013 1.15968187 1.25857901 1.56323156 1.60815605 1.7641167 2.03935699 2.48823305 2.52157003 3.17506761 3.23288749 3.42919553 3.76213665 4.08995303] beta mo_energy = [-20.78576985 -1.60416171 -0.75504187 -0.58924156 -0.47882566 0.09909861 0.19811698 0.71162155 0.78631017 1.05619498 1.08114013 1.15968187 1.25857901 1.56323156 1.60815605 1.7641167 2.03935699 2.48823305 2.52157003 3.17506761 3.23288749 3.42919553 3.76213665 4.08995303] multiplicity = 0.75 2S+1 = 2 E1 = -116.83728311490216 E2 = 32.13556255322605 Ecoul = 40.58511492781878 Exc = -8.449552374592727 cycle= 1 E= -75.5091494756996 delta_E= 0.271 |g|= 0.333 |ddm|= 1.02 CPU time for cycle= 1 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.17840806075637 LUMO = -0.160579117986091 beta nocc = 4 HOMO = -1.13061303669654 LUMO = -0.419397905300742 HOMO = -1.1306130367 LUMO = -0.419397905301 gap/eV = 19.35315 alpha mo_energy = [-21.3675418 -1.98016495 -1.3059993 -1.20282894 -1.17840806 -0.17293552 -0.08812193 0.34922453 0.40603669 0.62204323 0.68054926 0.79003912 0.8361965 1.09627433 1.17454608 1.31222974 1.60876815 2.03343553 2.03630538 2.68414643 2.74044096 2.97874844 3.28586752 3.65131034] beta mo_energy = [-21.33586175 -1.84930367 -1.27225976 -1.13061304 -0.41939791 -0.16057912 -0.08124342 0.35625822 0.42747446 0.69996653 0.7750496 0.8024642 0.87048135 1.13684634 1.20154464 1.35282088 1.61178538 2.04368914 2.09384288 2.77381633 2.82948999 3.00431037 3.34703755 3.663907 ] multiplicity = 0.75177498 2S+1 = 2.0017742 E1 = -118.31782926863542 E2 = 33.56805956173995 Ecoul = 42.252768266565845 Exc = -8.684708704825894 cycle= 2 E= -75.5571986209189 delta_E= -0.048 |g|= 0.113 |ddm|= 0.292 CPU time for cycle= 2 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.08907659581725 LUMO = -0.134248781317016 beta nocc = 4 HOMO = -1.04212696443547 LUMO = -0.314294927464059 HOMO = -1.04212696444 LUMO = -0.314294927464 gap/eV = 19.80532 alpha mo_energy = [-21.09973781 -1.88288206 -1.21777295 -1.1151319 -1.0890766 -0.14660481 -0.06181409 0.39075935 0.45194133 0.68557827 0.73758252 0.84400207 0.89441366 1.14571745 1.22357898 1.35872103 1.64285586 2.10236112 2.10793718 2.77310222 2.82963598 3.06899895 3.3748797 3.74611391] beta mo_energy = [-21.06118219 -1.7430985 -1.18538519 -1.04212696 -0.31429493 -0.13424878 -0.05511887 0.39547287 0.47447121 0.75882239 0.8574718 0.87725503 0.92580768 1.18232668 1.24604956 1.39501384 1.6437404 2.11279511 2.17125675 2.87082794 2.92697556 3.09648443 3.44180397 3.75964631] multiplicity = 0.75318283 2S+1 = 2.0031803 E1 = -117.90689624709809 E2 = 33.15261855204303 Ecoul = 41.78119087596081 Exc = -8.62857232391778 cycle= 3 E= -75.5617066090785 delta_E= -0.00451 |g|= 0.0257 |ddm|= 0.0808 CPU time for cycle= 3 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09859949824051 LUMO = -0.130831556519392 beta nocc = 4 HOMO = -1.05070797782934 LUMO = -0.318392884435599 HOMO = -1.05070797783 LUMO = -0.318392884436 gap/eV = 19.92731 alpha mo_energy = [-21.13365757 -1.89111409 -1.22133788 -1.13171348 -1.0985995 -0.14362968 -0.05922794 0.39554468 0.45742475 0.67656259 0.73106024 0.8400986 0.89453639 1.15282953 1.22769231 1.36408718 1.65179993 2.10473589 2.10886939 2.76661823 2.82271818 3.06455573 3.37039476 3.74091577] beta mo_energy = [-21.09178028 -1.74392786 -1.18774278 -1.05070798 -0.31839288 -0.13083156 -0.05217117 0.39774347 0.47895339 0.75383191 0.85498336 0.86953465 0.92614048 1.18831476 1.24856994 1.39939637 1.65085883 2.11518591 2.17401084 2.86647751 2.92274061 3.0930003 3.43870423 3.7555539 ] multiplicity = 0.75440625 2S+1 = 2.0044014 E1 = -117.97140929763572 E2 = 33.216698218033194 Ecoul = 41.857711805383566 Exc = -8.641013587350372 cycle= 4 E= -75.562139993626 delta_E= -0.000433 |g|= 0.00899 |ddm|= 0.0238 CPU time for cycle= 4 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09818304779002 LUMO = -0.130814430671744 beta nocc = 4 HOMO = -1.04794854087327 LUMO = -0.31643914964976 HOMO = -1.04794854087 LUMO = -0.31643914965 gap/eV = 19.90538 alpha mo_energy = [-21.13123392 -1.8920994 -1.22123409 -1.13386936 -1.09818305 -0.14391882 -0.05918396 0.3965811 0.45787127 0.6754363 0.73184625 0.84047563 0.89461162 1.15353864 1.22849842 1.36482996 1.65222878 2.10507782 2.10878391 2.76692682 2.82291874 3.06493982 3.37069029 3.74146923] beta mo_energy = [-21.08684165 -1.7411657 -1.18580201 -1.04794854 -0.31643915 -0.13081443 -0.0515203 0.39712561 0.47830167 0.75569159 0.8568532 0.87166479 0.92665843 1.18736207 1.24829967 1.3988174 1.65000903 2.11587801 2.17455891 2.86816049 2.92480692 3.09471332 3.44043733 3.75753147] multiplicity = 0.75529728 2S+1 = 2.0052903 E1 = -117.96641975963198 E2 = 33.21162407162587 Ecoul = 41.853053266151186 Exc = -8.641429194525315 cycle= 5 E= -75.5622246020296 delta_E= -8.46e-05 |g|= 0.00391 |ddm|= 0.0107 CPU time for cycle= 5 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09968526420514 LUMO = -0.13081572905461 beta nocc = 4 HOMO = -1.04746125848514 LUMO = -0.316628378793444 HOMO = -1.04746125849 LUMO = -0.316628378793 gap/eV = 19.88698 alpha mo_energy = [-21.13270282 -1.89369619 -1.22246617 -1.13557497 -1.09968526 -0.14400098 -0.05937476 0.39707059 0.45827045 0.67443387 0.73107573 0.83959484 0.8942784 1.15392927 1.22862042 1.36513455 1.65263431 2.10472629 2.10848243 2.76612463 2.82189996 3.06395898 3.36978998 3.74033533] beta mo_energy = [-21.08684033 -1.74020544 -1.18485867 -1.04746126 -0.31662838 -0.13081573 -0.05125711 0.39636661 0.47771851 0.75572131 0.85727766 0.87162687 0.92667818 1.18674442 1.24783463 1.39823529 1.6494626 2.11590545 2.17449196 2.86806225 2.92481541 3.09480357 3.44040909 3.75768466] multiplicity = 0.75598931 2S+1 = 2.0059804 E1 = -117.96736837529029 E2 = 33.212550082657295 Ecoul = 41.8546050006176 Exc = -8.642054917960309 cycle= 6 E= -75.5622472066565 delta_E= -2.26e-05 |g|= 0.00106 |ddm|= 0.00711 CPU time for cycle= 6 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.0999356155863 LUMO = -0.130794105337712 beta nocc = 4 HOMO = -1.04705167041393 LUMO = -0.316527578178742 HOMO = -1.04705167041 LUMO = -0.316527578179 gap/eV = 19.87857 alpha mo_energy = [-21.13260962 -1.89391734 -1.22281811 -1.13543596 -1.09993562 -0.14393492 -0.05939969 0.39733183 0.45851161 0.6745683 0.73102478 0.83942963 0.89427103 1.15409494 1.22873158 1.36529194 1.65282712 2.10473037 2.10854786 2.7661337 2.8218771 3.06388375 3.36977034 3.74022284] beta mo_energy = [-21.08649145 -1.73990818 -1.18446361 -1.04705167 -0.31652758 -0.13079411 -0.05118779 0.39621965 0.47761309 0.75589253 0.85755489 0.87173841 0.92676871 1.18666002 1.24780709 1.39815287 1.64935519 2.11602867 2.17455698 2.86822752 2.92503185 3.09507148 3.44059176 3.75798791] multiplicity = 0.75620846 2S+1 = 2.0061989 E1 = -117.96692605207883 E2 = 33.21210591679695 Ecoul = 41.854190586743535 Exc = -8.642084669946584 cycle= 7 E= -75.5622490493053 delta_E= -1.84e-06 |g|= 0.000187 |ddm|= 0.00222 CPU time for cycle= 7 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09996268597574 LUMO = -0.130797616762515 beta nocc = 4 HOMO = -1.04701080336879 LUMO = -0.316521706222961 HOMO = -1.04701080337 LUMO = -0.316521706223 gap/eV = 19.87762 alpha mo_energy = [-21.13263598 -1.893939 -1.22287143 -1.13537863 -1.09996269 -0.14393607 -0.05941045 0.39735965 0.45853236 0.67460456 0.73101867 0.83939388 0.89425682 1.15410352 1.22873309 1.3652995 1.65283847 2.10471618 2.10854051 2.7661233 2.82186864 3.06385931 3.36976087 3.74019698] beta mo_energy = [-21.08651062 -1.73989267 -1.18446449 -1.0470108 -0.31652171 -0.13079762 -0.05120081 0.39617119 0.47758035 0.75589864 0.85756957 0.87173018 0.92676331 1.1866335 1.24779553 1.39812886 1.64932354 2.11601289 2.17454032 2.86823545 2.92504065 3.09508756 3.44059369 3.7580045 ] multiplicity = 0.75623758 2S+1 = 2.0062279 E1 = -117.96698315137195 E2 = 33.212162968411384 Ecoul = 41.8542677508067 Exc = -8.642104782395315 cycle= 8 E= -75.562249096984 delta_E= -4.77e-08 |g|= 3.02e-05 |ddm|= 0.00039 CPU time for cycle= 8 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09996043590975 LUMO = -0.130794594526742 beta nocc = 4 HOMO = -1.04701360648851 LUMO = -0.316519743271423 HOMO = -1.04701360649 LUMO = -0.316519743271 gap/eV = 19.87775 alpha mo_energy = [-21.13263448 -1.89393853 -1.22286763 -1.13537408 -1.09996044 -0.14393683 -0.05940847 0.39736326 0.45853301 0.67460961 0.73102345 0.83939408 0.89425833 1.15410537 1.22873369 1.36530079 1.65283952 2.10471918 2.10854169 2.76612422 2.8218714 3.06386003 3.36976356 3.74019872] beta mo_energy = [-21.08651287 -1.73989106 -1.18447601 -1.04701361 -0.31651974 -0.13079459 -0.05120324 0.39616912 0.47758265 0.75589766 0.85756837 0.8717307 0.92676399 1.18663311 1.24779698 1.39812868 1.64932293 2.11601107 2.1745421 2.86823798 2.92504067 3.09508925 3.44059419 3.75800519] multiplicity = 0.75623812 2S+1 = 2.0062284 E1 = -117.96696654520396 E2 = 33.212146361372184 Ecoul = 41.85424856261297 Exc = -8.642102201240789 cycle= 9 E= -75.5622490978552 delta_E= -8.71e-10 |g|= 6.15e-06 |ddm|= 4.76e-05 CPU time for cycle= 9 0.01 sec, wall time 0.00 sec alpha nocc = 5 HOMO = -1.09996080757421 LUMO = -0.130794502895101 beta nocc = 4 HOMO = -1.04701452451609 LUMO = -0.316520504551661 HOMO = -1.04701452452 LUMO = -0.316520504552 gap/eV = 19.87775 alpha mo_energy = [-21.13263554 -1.89393937 -1.22286654 -1.13537518 -1.09996081 -0.14393745 -0.05940823 0.39736323 0.45853241 0.67460856 0.73102314 0.83939386 0.89425804 1.15410515 1.22873326 1.36530054 1.65283941 2.10471914 2.10854112 2.76612329 2.82187089 3.06385923 3.36976303 3.7401981 ] beta mo_energy = [-21.0865142 -1.73989098 -1.18447669 -1.04701452 -0.3165205 -0.1307945 -0.05120366 0.39616861 0.47758275 0.75589647 0.85756767 0.8717299 0.92676341 1.1866329 1.24779668 1.39812843 1.64932285 2.11601042 2.17454179 2.86823731 2.92503962 3.09508857 3.44059327 3.75800437] multiplicity = 0.75623803 2S+1 = 2.0062283 E1 = -117.96697052185287 E2 = 33.212150337990124 Ecoul = 41.85425311475834 Exc = -8.642102776768219 Extra cycle E= -75.5622490978862 delta_E= -3.1e-11 |g|= 2.82e-06 |ddm|= 6.13e-06 CPU time for scf_cycle 0.17 sec, wall time 0.06 sec CPU time for SCF 0.17 sec, wall time 0.06 sec converged SCF energy = -75.5622490978862 = 0.75623803 2S+1 = 2.0062283 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally ******** ******** method = UGWExactDF GW nmo = 24 GW nocc = (np.int64(5), np.int64(4)), nvir = . at 0x7f57c8235c60> broadening parameter = 1.000e-05 RPA exchange response = True use perturbative linearized QP eqn = False QPE max iter = 100 QPE tolerance = 1.0e-06 GW mo_energy spin-up = [-20.68725712 -1.76133893 -1.19901112 -1.06521603 -1.05366194 -0.1575311 -0.0737689 0.36303117 0.4127496 0.63936837 0.69379983 0.79424964 0.85384567 1.11337563 1.1919993 1.32844518 1.60802258 2.06107927 2.01700366 2.70958294 2.81556406 3.05998195 3.35259681 3.74038731] GW mo_energy spin-down = [-20.64323442 -1.66808789 -1.16935164 -1.00999805 -0.3994272 -0.14585817 -0.06601085 0.36267047 0.42494357 0.71420256 0.80905691 0.72605731 0.88072263 1.15919307 1.21615283 1.33670703 1.60827958 2.07549961 2.05773447 2.770896 2.99234272 3.06273528 3.44515706 3.7745705 ] WARN: GW QP energies may not be sorted from min to max CPU time for GW 0.08 sec, wall time 0.04 sec . pyscf/gw/test/test_uqsgw.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:02 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3521.67 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.05 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.90844701578441 Ecoul = 53.43683731573719 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.14 sec, wall time 0.06 sec alpha nocc = 5 HOMO = -0.397390355351474 LUMO = 0.124063993304041 WARN: beta nocc = 4 HOMO -0.397390355351474 >= LUMO -0.397390355351474 WARN: HOMO -0.397390355351474 >= LUMO -0.397390355351474 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579111003 E2 = 38.20679345724597 Ecoul = 48.36174260919837 Exc = -10.1549491519524 cycle= 1 E= -98.420700608155 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.920915757265371 LUMO = -0.316790487381046 beta nocc = 4 HOMO = -0.885151533602197 LUMO = -0.657542487091422 HOMO = -0.885151533602 LUMO = -0.657542487091 gap/eV = 6.19356 alpha mo_energy = [-25.37260763 -1.79952272 -1.02808136 -1.02302699 -0.92091576 -0.33068856] beta mo_energy = [-25.35217267 -1.70087754 -0.99004107 -0.88515153 -0.65754249 -0.31679049] multiplicity = 0.75051009 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.23038138142547 E2 = 38.476301154389006 Ecoul = 48.668146231652244 Exc = -10.191845077263238 cycle= 2 E= -98.4244485013274 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.89590665219475 LUMO = -0.313839203565638 beta nocc = 4 HOMO = -0.859384644956362 LUMO = -0.632253424738756 HOMO = -0.859384644956 LUMO = -0.632253424739 gap/eV = 6.18056 alpha mo_energy = [-25.32345036 -1.77739235 -1.00618127 -1.00307807 -0.89590665 -0.32526127] beta mo_energy = [-25.30254514 -1.67721604 -0.97265536 -0.85938464 -0.63225342 -0.3138392 ] multiplicity = 0.75099027 2S+1 = 2.00099 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.130222135176 E2 = 38.37588588722298 Ecoul = 48.554928713072144 Exc = -10.179042825849162 cycle= 3 E= -98.4247045222439 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901316161633771 LUMO = -0.314389197870262 beta nocc = 4 HOMO = -0.864440869486918 LUMO = -0.637251124706389 HOMO = -0.864440869487 LUMO = -0.637251124706 gap/eV = 6.18215 alpha mo_energy = [-25.33313464 -1.78236133 -1.0105943 -1.0084846 -0.90131616 -0.32401453] beta mo_energy = [-25.31199485 -1.68108484 -0.97612976 -0.86444087 -0.63725112 -0.3143892 ] multiplicity = 0.75130321 2S+1 = 2.0013028 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.153298889985 E2 = 38.3989298034592 Ecoul = 48.58109150544275 Exc = -10.182161701983553 cycle= 4 E= -98.4247373608167 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.90128911254548 LUMO = -0.315211704366293 beta nocc = 4 HOMO = -0.86409650822146 LUMO = -0.636856345979914 HOMO = -0.864096508221 LUMO = -0.63685634598 gap/eV = 6.18352 alpha mo_energy = [-25.33288582 -1.78261029 -1.01093238 -1.00845677 -0.90128911 -0.32310785] beta mo_energy = [-25.31153715 -1.68052819 -0.97555284 -0.86409651 -0.63685635 -0.3152117 ] multiplicity = 0.75167511 2S+1 = 2.0016744 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1513794901463 E2 = 38.39700475767825 Ecoul = 48.57905587026687 Exc = -10.182051112588617 cycle= 5 E= -98.424743006759 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901307427813244 LUMO = -0.315275432692194 beta nocc = 4 HOMO = -0.864098772453942 LUMO = -0.636857080575749 HOMO = -0.864098772454 LUMO = -0.636857080576 gap/eV = 6.18356 alpha mo_energy = [-25.33290796 -1.78263914 -1.01099316 -1.008475 -0.90130743 -0.32301814] beta mo_energy = [-25.31154858 -1.68051518 -0.97549557 -0.86409877 -0.63685708 -0.31527543] multiplicity = 0.75170692 2S+1 = 2.0017062 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142703986976 E2 = 38.39705227205775 Ecoul = 48.57912013631338 Exc = -10.182067864255627 cycle= 6 E= -98.4247430421029 delta_E= -3.53e-08 |g|= 4.94e-06 |ddm|= 0.000516 CPU time for cycle= 6 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.90130861309498 LUMO = -0.315277689717232 beta nocc = 4 HOMO = -0.864100151870883 LUMO = -0.636858683123632 HOMO = -0.864100151871 LUMO = -0.636858683124 gap/eV = 6.18356 alpha mo_energy = [-25.33290987 -1.78263989 -1.01099718 -1.00847619 -0.90130861 -0.32301454] beta mo_energy = [-25.3115506 -1.6805165 -0.97549447 -0.86410015 -0.63685868 -0.31527769] multiplicity = 0.75170792 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142906244847 E2 = 38.39705429458817 Ecoul = 48.579122718377135 Exc = -10.182068423788959 cycle= 7 E= -98.4247430421512 delta_E= -4.83e-11 |g|= 3.37e-07 |ddm|= 1.93e-05 CPU time for cycle= 7 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.90130860369388 LUMO = -0.315277682331275 beta nocc = 4 HOMO = -0.86410014137019 LUMO = -0.636858672200465 HOMO = -0.86410014137 LUMO = -0.6368586722 gap/eV = 6.18356 alpha mo_energy = [-25.33290985 -1.78263988 -1.01099718 -1.00847618 -0.9013086 -0.32301454] beta mo_energy = [-25.31155058 -1.68051649 -0.97549444 -0.86410014 -0.63685867 -0.31527768] multiplicity = 0.75170792 2S+1 = 2.0017072 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142909157217 E2 = 38.39705432371084 Ecoul = 48.57912275110172 Exc = -10.182068427390881 Extra cycle E= -98.4247430421522 delta_E= -1.02e-12 |g|= 3.37e-07 |ddm|= 2.1e-06 CPU time for scf_cycle 0.60 sec, wall time 0.18 sec CPU time for SCF 0.60 sec, wall time 0.18 sec converged SCF energy = -98.4247430421522 = 0.75170792 2S+1 = 2.0017072 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/gw/test/test_uqsgw_exact.py #INFO: **** input file is /usr/bin/pytest **** #! /usr/bin/python3 -P import sys from _pytest.config import _console_main if __name__ == '__main__': sys.argv[0] = sys.argv[0].removesuffix('.exe') sys.exit(_console_main()) #INFO: ******************** input file end ******************** System: uname_result(system='Linux', node='2416596685364383b8b99207cf7d5e6a', release='7.0.10-201.fc44.x86_64', version='#1 SMP PREEMPT_DYNAMIC Wed May 27 13:57:41 UTC 2026', machine='x86_64') Threads 4 Python 3.15.0 (3.15.0-1.fc46.x86_64, Oct 9 2026, 00:00:00) [GCC 16.2.1 20260819 (Red Hat 16.2.1-2)] numpy 2.5.4 scipy 1.18.0 h5py 3.16.0 Date: Wed Oct 14 12:33:03 2026 PySCF version 2.14.0 PySCF path /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf [CONFIG] conf_file /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/.pyscf_conf.py [INPUT] verbose = 5 [INPUT] max_memory = 4000 [INPUT] num. atoms = 2 [INPUT] num. electrons = 9 [INPUT] charge = 1 [INPUT] spin (= nelec alpha-beta = 2S) = 1 [INPUT] symmetry False subgroup None [INPUT] Mole.unit = angstrom [INPUT] Symbol X Y Z unit X Y Z unit Magmom [INPUT] 1 H 0.000000000000 0.000000000000 0.000000000000 AA 0.000000000000 0.000000000000 0.000000000000 Bohr 0.0 [INPUT] 2 F 0.000000000000 0.000000000000 1.100000000000 AA 0.000000000000 0.000000000000 2.078698737022 Bohr 0.0 [INPUT] ---------------- BASIS SET ---------------- [INPUT] l, kappa, [nprim/nctr], expnt, c_1 c_2 ... [INPUT] F [INPUT] 0 0 [3 /1 ] 166.67913 0.15432897 30.360812 0.53532814 8.2168207 0.44463454 [INPUT] 0 0 [3 /1 ] 6.4648032 -0.09996723 1.5022812 0.39951283 0.4885885 0.70011547 [INPUT] 1 0 [3 /1 ] 6.4648032 0.15591627 1.5022812 0.60768372 0.4885885 0.39195739 [INPUT] H [INPUT] 0 0 [3 /1 ] 3.42525091 0.15432897 0.62391373 0.53532814 0.1688554 0.44463454 nuclear repulsion = 4.32963172570909 number of shells = 4 number of NR pGTOs = 18 number of NR cGTOs = 6 basis = sto-3g ecp = {} CPU time: 3522.47 ******** ******** method = UKS initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 591 MB) number electrons alpha = 5 beta = 4 XC library pyscf.dft.libxc version 7.1.2 S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) XC functionals = pbe0 C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999) M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999) radial grids: Treutler-Ahlrichs [JCP 102, 346 (1995); DOI:10.1063/1.469408] (M4) radial grids becke partition: Becke, JCP 88, 2547 (1988); DOI:10.1063/1.454033 pruning grids: grids dens level: 3 symmetrized grids: False atomic radii adjust function: small_rho_cutoff = 0 Set gradient conv threshold to 3.16228e-05 atom H rad-grids = 50, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266] atom F rad-grids = 75, ang-grids = [ 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 50 86 86 86 86 86 86 86 86 86 266 266 266 266 266 266 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 302 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266 266] tot_boxes 891, boxes in each direction [7 7 9] Padding 2 grids tot grids = 24072 CPU time for setting up grids 0.04 sec, wall time 0.02 sec nelec by numeric integration = [4.90903231 4.90903231] CPU time for vxc 0.04 sec, wall time 0.01 sec E1 = -145.90186584288966 E2 = 42.908447015784404 Ecoul = 53.436837315737186 Exc = -10.52839029995278 init E= -98.6637871013962 cond(S) = 2.8039288448471096 CPU time for initialize scf 0.13 sec, wall time 0.05 sec alpha nocc = 5 HOMO = -0.397390355351474 LUMO = 0.124063993304041 WARN: beta nocc = 4 HOMO -0.397390355351475 >= LUMO -0.397390355351474 WARN: HOMO -0.397390355351474 >= LUMO -0.397390355351474 alpha mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] beta mo_energy = [-24.7257445 -1.26330293 -0.51905408 -0.39739036 -0.39739036 0.12406399] multiplicity = 0.75 2S+1 = 2 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -140.95712579110997 E2 = 38.20679461861016 Ecoul = 48.36174260919835 Exc = -10.154947990588191 cycle= 1 E= -98.4206994467907 delta_E= 0.243 |g|= 0.0771 |ddm|= 1.14 CPU time for cycle= 1 0.06 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.92091580094468 LUMO = -0.316790989774878 beta nocc = 4 HOMO = -0.885146395103255 LUMO = -0.657553031535664 HOMO = -0.885146395103 LUMO = -0.657553031536 gap/eV = 6.19313 alpha mo_energy = [-25.37260762 -1.79952272 -1.02808131 -1.02302699 -0.9209158 -0.33068855] beta mo_energy = [-25.35217611 -1.7008778 -0.99004172 -0.8851464 -0.65755303 -0.31679099] multiplicity = 0.75051006 2S+1 = 2.00051 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.2303845626808 E2 = 38.47630549205925 Ecoul = 48.66814983021821 Exc = -10.191844338158965 cycle= 2 E= -98.4244473449125 delta_E= -0.00375 |g|= 0.0163 |ddm|= 0.104 CPU time for cycle= 2 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.895906429974138 LUMO = -0.313839687761372 beta nocc = 4 HOMO = -0.859379313879961 LUMO = -0.632263516737904 HOMO = -0.85937931388 LUMO = -0.632263516738 gap/eV = 6.18014 alpha mo_energy = [-25.32344989 -1.7773921 -1.00618105 -1.00307776 -0.89590643 -0.32526134] beta mo_energy = [-25.30254799 -1.67721615 -0.97265588 -0.85937931 -0.63226352 -0.31383969] multiplicity = 0.75099019 2S+1 = 2.0009899 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1302246276513 E2 = 38.37588953574204 Ecoul = 48.55493148983085 Exc = -10.17904195408881 cycle= 3 E= -98.4247033662002 delta_E= -0.000256 |g|= 0.00528 |ddm|= 0.0337 CPU time for cycle= 3 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901315906336836 LUMO = -0.314389629624975 beta nocc = 4 HOMO = -0.864435474517857 LUMO = -0.637261412077258 HOMO = -0.864435474518 LUMO = -0.637261412077 gap/eV = 6.18172 alpha mo_energy = [-25.33313411 -1.78236104 -1.01059403 -1.00848426 -0.90131591 -0.32401464] beta mo_energy = [-25.31199771 -1.68108496 -0.97613029 -0.86443547 -0.63726141 -0.31438963] multiplicity = 0.75130311 2S+1 = 2.0013027 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15330122058953 E2 = 38.398933291292806 Ecoul = 48.58109409557973 Exc = -10.182160804286923 cycle= 4 E= -98.4247362035876 delta_E= -3.28e-05 |g|= 0.00149 |ddm|= 0.00944 CPU time for cycle= 4 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901288871282661 LUMO = -0.31521210175466 beta nocc = 4 HOMO = -0.864091122413864 LUMO = -0.636866738890758 HOMO = -0.864091122414 LUMO = -0.636866738891 gap/eV = 6.18309 alpha mo_energy = [-25.33288532 -1.78260999 -1.01093211 -1.00845643 -0.90128887 -0.323108 ] beta mo_energy = [-25.31154007 -1.68052834 -0.97555339 -0.86409112 -0.63686674 -0.3152121 ] multiplicity = 0.75167498 2S+1 = 2.0016743 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1513819409557 E2 = 38.397008365895374 Ecoul = 48.57905858566334 Exc = -10.182050219767962 cycle= 5 E= -98.4247418493512 delta_E= -5.65e-06 |g|= 0.000115 |ddm|= 0.00607 CPU time for cycle= 5 0.05 sec, wall time 0.01 sec alpha nocc = 5 HOMO = -0.901307186316941 LUMO = -0.315275832522176 beta nocc = 4 HOMO = -0.864093384324896 LUMO = -0.636867476347715 HOMO = -0.864093384325 LUMO = -0.636867476348 gap/eV = 6.18313 alpha mo_energy = [-25.33290746 -1.78263885 -1.01099289 -1.00847467 -0.90130719 -0.32301828] beta mo_energy = [-25.3115515 -1.68051533 -0.97549612 -0.86409338 -0.63686748 -0.31527583] multiplicity = 0.75170678 2S+1 = 2.0017061 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.15142948329415 E2 = 38.39705587274897 Ecoul = 48.57912284328167 Exc = -10.182066970532693 cycle= 6 E= -98.4247418848361 delta_E= -3.55e-08 |g|= 6.15e-06 |ddm|= 0.000517 CPU time for cycle= 6 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308371668599 LUMO = -0.315278089504272 beta nocc = 4 HOMO = -0.864094764351952 LUMO = -0.636869077890349 HOMO = -0.864094764352 LUMO = -0.63686907789 gap/eV = 6.18313 alpha mo_energy = [-25.33290938 -1.7826396 -1.01099691 -1.00847586 -0.90130837 -0.32301468] beta mo_energy = [-25.31155352 -1.68051665 -0.97549502 -0.86409476 -0.63686908 -0.31527809] multiplicity = 0.75170779 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514315058545 E2 = 38.39705789512974 Ecoul = 48.57912542532407 Exc = -10.182067530194331 cycle= 7 E= -98.4247418850157 delta_E= -1.8e-10 |g|= 3.68e-06 |ddm|= 3.19e-05 CPU time for cycle= 7 0.06 sec, wall time 0.02 sec alpha nocc = 5 HOMO = -0.901308362279113 LUMO = -0.315278082072165 beta nocc = 4 HOMO = -0.864094754416281 LUMO = -0.63686906565432 HOMO = -0.864094754416 LUMO = -0.636869065654 gap/eV = 6.18313 alpha mo_energy = [-25.33290935 -1.78263959 -1.01099691 -1.00847585 -0.90130836 -0.32301468] beta mo_energy = [-25.3115535 -1.68051664 -0.975495 -0.86409475 -0.63686907 -0.31527808] multiplicity = 0.75170779 2S+1 = 2.0017071 nelec by numeric integration = [4.99999981 3.99999987] CPU time for vxc 0.05 sec, wall time 0.01 sec E1 = -141.1514315347141 E2 = 38.397057923870435 Ecoul = 48.57912545775429 Exc = -10.18206753388385 Extra cycle E= -98.4247418851346 delta_E= -1.19e-10 |g|= 3.68e-06 |ddm|= 2.29e-05 CPU time for scf_cycle 0.59 sec, wall time 0.17 sec CPU time for SCF 0.59 sec, wall time 0.17 sec converged SCF energy = -98.4247418851346 = 0.75170779 2S+1 = 2.0017071 Psi4 predefined RIFIT basis set def2-svp-ri for mp2fit Default auxbasis def2-svp-ri is applied universally . pyscf/hessian/test/test_rhf.py output file: /dev/null ...... pyscf/hessian/test/test_rks.py output file: /dev/null .... pyscf/hessian/test/test_thermo.py ...converged SCF energy = -74.9630631297291 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: HOMO 0.123994959437258 >= LUMO -0.474582388935667 output file: /dev/null ..WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 .WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 . pyscf/hessian/test/test_uks.py WARN: HOMO -0.423203467980704 >= LUMO -0.423203467980703 output file: /dev/null .WARN: HOMO -0.402204175673419 >= LUMO -0.402204175673418 .WARN: HOMO -0.412602341413477 >= LUMO -0.412602341413477 WARN: MGGA Hessian is sensitive to dft grids. grids.level 4 may not be dense enough. .WARN: HOMO -0.460823893561093 >= LUMO -0.460823893561093 .WARN: HOMO -0.428901550855978 >= LUMO -0.428901550855978 . pyscf/hessian/test/test_vv10_hessian.py output file: /dev/null .test_vv10_only_hessian_density_fitting ... 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 .......................... pyscf/lib/test/test_linalg_helper.py .. WARN: QR decomposition removed 1 vectors. WARN: Not enough eigenvectors (len(x0)=1, nroots=3) ....0.09755478645617671 0.08629901702231936 0.08978680225190105 .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 2.08970709] max|de|= -0.0108 lindep= 0.00619 davidson 11 22 |r|= 0.0538 e= [0.99750359 2.05302371] max|de|= -0.0367 lindep= 0.0169 davidson 12 24 |r|= 0.0535 e= [0.99970034 2.01364132] max|de|= -0.0394 lindep= 0.00837 davidson 13 26 |r|= 0.0231 e= [0.99998354 2.00129172] max|de|= -0.0123 lindep= 0.00369 davidson 14 2 |r|= 0.0231 e= [0.99998354 2.00129172] max|de|= -3.75e-13 lindep= 0.994 Old state -> New state 0 -> 1 davidson 15 4 |r|= 12.8 e= [-128.63888268 1.00006413] max|de|= -130 lindep= 0.000535 Old state -> New state 1 -> 0 0 -> 1 davidson 16 6 |r|= 0.0061 e= [1.00000829 2.00012879] max|de|= 131 lindep= 0.000812 davidson 17 8 |r|= 0.00503 e= [1.0000194 1.99984423] max|de|= -0.000285 lindep= 0.000291 davidson 18 10 |r|= 0.00512 e= [1.0000051 2.00008028] max|de|= 0.000236 lindep= 0.000552 davidson 19 12 |r|= 0.00324 e= [1.00001179 2.00000495] max|de|= -7.53e-05 lindep= 0.000241 davidson 20 14 |r|= 0.0033 e= [1.00000715 1.9999607 ] max|de|= -4.43e-05 lindep= 0.0003 davidson 21 16 |r|= 0.00213 e= [1.00001234 1.99989208] max|de|= -6.86e-05 lindep= 0.000144 root 0 converged |r|= 0.000183 e= 1.0000132337314278 max|de|= 8.93e-07 davidson 22 18 |r|= 0.00195 e= [1.00001323 1.99986481] max|de|= -2.73e-05 lindep= 0.00182 davidson 23 19 |r|= 0.00136 e= [1.00000964 1.99989766] max|de|= 3.28e-05 lindep= 9.7e-05 davidson 24 21 |r|= 0.00144 e= [1.00000584 1.9999195 ] max|de|= 2.18e-05 lindep= 0.000107 root 0 converged |r|= 7.89e-05 e= 1.000004924553068 max|de|= -9.11e-07 davidson 25 23 |r|= 0.000903 e= [1.00000492 1.99991341] max|de|= -6.1e-06 lindep= 0.00072 davidson 26 24 |r|= 0.00102 e= [1.00000055 2.00000425] max|de|= 9.08e-05 lindep= 2.72e-05 davidson 27 26 |r|= 0.00067 e= [0.99999232 2.00012201] max|de|= 0.000118 lindep= 4.41e-05 root 0 converged |r|= 4.63e-05 e= 0.9999923207967556 max|de|= -5.17e-13 root 1 converged |r|= 0.00067 e= 2.0001220071070076 max|de|= 5.96e-13 converged 28 2 |r|= 0.00067 e= [0.99999232 2.00012201] max|de|= 5.96e-13 ...... 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_boys.py output file: /dev/null .. 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 .. pyscf/lo/test/test_localizer.py output file: /dev/null ....... pyscf/lo/test/test_nao.py ... pyscf/lo/test/test_orth.py ...Warning: Basis not found for atom 9 Cu1 Warning: Basis not found for atom 10 Cu1 Warning: Basis not found for atom 11 Cu1 Warning: Basis not found for atom 12 Cu1 Warning: Basis not found for atom 13 Cu1 Warning: Basis not found for atom 14 Cu1 Warning: Basis not found for atom 15 Cu1 Warning: Basis not found for atom 16 Cu1 Warning: Basis not found for atom 17 Cu1 Warning: Basis not found for atom 18 Cu1 Warning: Basis not found for atom 19 Cu1 Warning: Basis not found for atom 20 Cu1 .... pyscf/lo/test/test_pipek.py output file: /dev/null ..output file: /dev/null .. pyscf/lo/test/test_vvo.py output file: /dev/null .WARN: Initial orbitals are close to convergence. Adding a small perturbation. WARN: Initial orbitals are close to convergence. Adding a small perturbation. .. pyscf/mcpdft/test/test_cmspdft.py ... pyscf/mcpdft/test/test_diatomic_energies.py ......... pyscf/mcpdft/test/test_lpdft.py ....... pyscf/mcpdft/test/test_mcpdft.py ........converged SCF energy = -0.745871793035568 CASSCF energy = -0.745871793035567 CASCI E = -0.745871793035567 E(CI) = -1.27504900395557 S^2 = 2.0000000 MC-PDFT state 0 E = -0.7470290393938759, Eot(tPBE) = -0.8376844530798244 ....... pyscf/mcpdft/test/test_mgga.py ......... pyscf/mcpdft/test/test_mspdft.py .... 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 = -0.22426590795868 E(SCS-RMP2) = -112.299038991277 E_corr = -0.21644843844143 CASCI E = -112.226000328585 E(CI) = -31.8210633219308 S^2 = 0.0000000 E(RCISD) = -112.2875211579904 E_corr = -0.2049306051549111 CASCI E = -112.229969223365 E(CI) = -31.8074519696001 S^2 = 0.0000000 E(CCSD) = -112.3000900555533 E_corr = -0.217499502717727 CASCI E = -112.229927750419 E(CI) = -31.8065699816139 S^2 = 0.0000000 . WARN: HOMO -0.199066129501757 >= LUMO -0.199066129501759 converged SCF energy = -148.766722176949 = 2.0191588 2S+1 = 3.0127455 E(UMP2) = -149.005501433401 E_corr = -0.238779256452785 E(SCS-UMP2) = -148.98466883231 E_corr = -0.217946655360829 CASCI E = -148.862413069150 E(CI) = -47.1269370987191 S^2 = 2.0000000 E(UCISD) = -148.9872768082679 E_corr = -0.2205546313192204 CASCI E = -148.863408890833 E(CI) = -47.1038204018707 S^2 = 2.0000000 E(UCCSD) = -148.9994381955186 E_corr = -0.232716018569934 CASCI E = -148.863468765358 E(CI) = -47.1044628976900 S^2 = 2.0000000 ....................... 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) WARN: HOMO -0.119073077180045 >= LUMO -0.119073077180045 converged SCF energy = -77.3649789551275 = 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 = -75.9838934605485 ** 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 = -75.8180359050734 ** 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) = -9.65585922972873 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: HOMO -0.478461393546194 >= LUMO -0.478461393546194 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 -0.0931797107742207 == LUMO -0.0925136982211483 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: HOMO 0.12399495943726 >= LUMO -0.474582388935666 WARN: HOMO 0.12399495943726 >= LUMO -0.474582388935664 WARN: alpha-A1 HOMO 0.12399495943726 > system LUMO -0.474582388935664 WARN: alpha-B1 HOMO -0.474582388935664 > system LUMO -0.474582388935664 WARN: beta-A1 LUMO 0.12399495943726 < system HOMO 0.12399495943726 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: HOMO 0.123994959437262 >= LUMO -0.474582388935666 output file: /dev/null converged SCF energy = -2.83567987364057 = 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 .WARN: Mole.unit (ANG) is changed to B . pyscf/mp/test/test_cabs.py output file: /dev/null .... 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-2.14.0-build/pyscf-2.14.0/pyscftmpdir/tmpinst4so_. output file: /dev/null .... pyscf/mp/test/test_dfmp2_native.py ............... pyscf/mp/test/test_dfump2.py WARN: HOMO -0.476818251418639 >= LUMO -0.476818251418639 WARN: HOMO -0.476751467460369 >= LUMO -0.476751467460368 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-2.14.0-build/pyscf-2.14.0/pyscftmpdir/tmps9r0vqyo. output file: /dev/null .... pyscf/mp/test/test_dfump2_native.py ............. pyscf/mp/test/test_f12.py . pyscf/mp/test/test_gmp2.py WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 output file: /dev/null ....Overwritten attributes ao2mo of .... pyscf/mp/test/test_mp2.py output file: /dev/null converged SCF energy = -0.466581849557276 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 ...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 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: HOMO 0.100626554688226 >= LUMO -0.476818251418645 WARN: HOMO 0.100626554688223 >= LUMO -0.476818251418647 output file: /dev/null ........Overwritten attributes ao2mo of 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_dfnevpt2.py output file: /dev/null . pyscf/mrpt/test/test_nevpt2.py output file: /dev/null .........Warning: must be initialized before calling SCF. Initialize in .converged SCF energy = -75.5982536370609 CASSCF energy = -75.7956510716014 CASCI E = -75.7956510716014 E(CI) = -20.2461903117025 S^2 = 0.0000000 CASCI state-averaged energy = -75.7956510716014 CASCI energy for each state State 0 weight 0.5 E = -75.813197321219 S^2 = 0.0000000 State 1 weight 0.5 E = -75.7781048219839 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 = -75.8131973212382 E(CI) = -20.2637365613393 S^2 = 0.0000000 CASCI state 1 E = -75.7781048220073 E(CI) = -20.2286440621084 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 = -0.03696070012972 Sij (+2) , E = -0.00000418152588 Sir (0)' , E = -0.00025525995867 Nevpt2 Energy = -0.053974577189709 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 = -0.050363803722337 .. pyscf/nac/test/test_cmspdft.py ...... pyscf/nac/test/test_sacasscf.py ...... pyscf/pbc/adc/test/test_ground_state_energy.py .MPn: -0.02095766433619715 . pyscf/pbc/adc/test/test_k_ea.py MPn: -0.020957664336197425 . pyscf/pbc/adc/test/test_k_ip.py MPn: -0.0209576643361969 .MPn: -0.021717502802274316 . pyscf/pbc/adc/test/test_k_vs_supercell_ea.py .MPn: -0.020957664336197314 .MPn: -0.020957664336197314 .MPn: -0.020836668484088786 . pyscf/pbc/adc/test/test_k_vs_supercell_ip.py .MPn: -0.020957664336196533 .MPn: -0.020957664336196533 .MPn: -0.020836668484088022 . pyscf/pbc/adc/test/test_kadc.py WARN: Even tempered Gaussians are generated as DF auxbasis for C output file: /dev/null MPn: -0.11464818989404635 MPn: -0.11464818989404635 MPn: -0.11464818989404635 MPn: -0.0035321187208070463 . pyscf/pbc/cc/test/test_eom_kgccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972 does not have attributes khelper kpts does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv does not have attributes kconserv debug_vals kpts output file: /dev/null output file: /dev/null kshift = 0 tol 1e-07 toloose 0.000316228 max_cycle 50 max_space 32 max_memory 4000 incore True davidson 0 3 |r|= 0.201 e= [0.15031628 0.15031632 0.15043034] max|de|= 0.15 lindep= 1 Old state -> New state 2 -> 0 0 -> 1 1 -> 2 davidson 1 6 |r|= 0.0388 e= [0.12031718 0.12901652 0.12902188] max|de|= -0.0301 lindep= 0.948 Old state -> New state 2 -> 1 1 -> 2 davidson 2 9 |r|= 0.0113 e= [0.11905133 0.12830293 0.12830375] max|de|= -0.00127 lindep= 0.642 davidson 3 12 |r|= 0.013 e= [0.11866043 0.12830581 0.12830724] max|de|= -0.000391 lindep= 0.693 Old state -> New state 2 -> 1 1 -> 2 davidson 4 15 |r|= 0.00471 e= [0.11831032 0.12828314 0.12828439] max|de|= -0.00035 lindep= 0.735 Old state -> New state 2 -> 1 1 -> 2 davidson 5 18 |r|= 0.0018 e= [0.11831683 0.12827882 0.12828519] max|de|= 6.5e-06 lindep= 0.583 Old state -> New state 1 -> 2 davidson 6 21 |r|= 0.0916 e= [0.11831504 0.12524541 0.12826628] max|de|= 0.125 lindep= 0.512 davidson 7 24 |r|= 0.0192 e= [0.11830238 0.1186958 0.12828553] max|de|= 0.128 lindep= 0.632 davidson 8 27 |r|= 0.00566 e= [0.11830162 0.11832595 0.12828534] max|de|= -0.00037 lindep= 0.623 root 2 converged |r|= 3.59e-06 e= 0.12828533991467905 max|de|= 2.39e-09 davidson 9 30 |r|= 0.00116 e= [0.11830189 0.11830515 0.12828534] max|de|= -2.08e-05 lindep= 0.78 root 0 converged |r|= 1.43e-05 e= 0.11830188749934295 max|de|= 1.94e-16 davidson 10 3 |r|= 0.00116 e= [0.11830189 0.11830515 0.12828534] max|de|= -4.16e-16 lindep= 0.999 davidson 11 4 |r|= 0.000342 e= [0.11830189 0.1183021 0.12828534] max|de|= -3.04e-06 lindep= 0.92 root 1 converged |r|= 0.000214 e= 0.1183020039842041 max|de|= -9.7e-08 converged 12 5 |r|= 0.000214 e= [0.11830189 0.118302 0.12828534] max|de|= -9.7e-08 does not have attributes converged kconserv debug_vals kpts kshift = 1 tol 1e-07 toloose 0.000316228 max_cycle 50 max_space 32 max_memory 4000 incore True davidson 0 3 |r|= 0.209 e= [0.10702993 0.10702993 0.12781992] max|de|= 0.128 lindep= 0.723 Old state -> New state 1 -> 0 0 -> 1 davidson 1 6 |r|= 0.12 e= [0.0795431 0.07954312 0.09259079] max|de|= -0.0352 lindep= 0.884 Old state -> New state 1 -> 0 0 -> 1 davidson 2 9 |r|= 0.039 e= [0.07933039 0.07933039 0.08114769] max|de|= -0.0114 lindep= 0.496 davidson 3 12 |r|= 0.0186 e= [0.07928074 0.07928074 0.07967958] max|de|= -0.00147 lindep= 0.581 Old state -> New state 1 -> 0 0 -> 1 davidson 4 15 |r|= 0.00833 e= [0.0792803 0.0792803 0.0794071] max|de|= -0.000272 lindep= 0.919 Old state -> New state 2 -> 0 0 -> 1 1 -> 2 root 1 converged |r|= 1.11e-05 e= 0.07928025996254037 max|de|= -3.79e-08 root 2 converged |r|= 1.11e-05 e= 0.0792802599736288 max|de|= -3.8e-08 davidson 5 18 |r|= 0.00148 e= [0.07926525 0.07928026 0.07928026] max|de|= -0.000142 lindep= 0.928 Old state -> New state 1 -> 0 2 -> 1 0 -> 2 davidson 6 19 |r|= 0.000209 e= [0.07928026 0.07928026 0.07928047] max|de|= 1.52e-05 lindep= 0.908 Old state -> New state 2 -> 0 0 -> 1 1 -> 2 davidson 7 20 |r|= 3.17e-05 e= [0.0792802 0.07928026 0.07928026] max|de|= -2.72e-07 lindep= 0.874 root 0 converged |r|= 6.99e-06 e= 0.07928025295197223 max|de|= 5.67e-08 converged 8 21 |r|= 1.11e-05 e= [0.07928025 0.07928026 0.07928026] max|de|= 5.67e-08 . does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv output file: /dev/null ..output file: /dev/null . pyscf/pbc/cc/test/test_eom_kgccsd_diag.py output file: /dev/null ... pyscf/pbc/cc/test/test_eom_krccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972 output file: /dev/null .. does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv does not have attributes nonzero_opadding nonzero_vpadding kpts converged kconserv . does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts ... does not have attributes kconserv debug_vals kpts does not have attributes converged kconserv debug_vals kpts output file: /dev/null kshift = 0 kshift = 1 kshift = 0 kshift = 1 . pyscf/pbc/cc/test/test_eom_kuccsd.py WARN: HOMO 1.08912682984 == LUMO 1.0891268972 output file: /dev/null . does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts does not have attributes nonzero_opadding kconserv nonzero_vpadding kpts .. pyscf/pbc/cc/test/test_eom_kuccsd_diag.py converged SCF energy = -3.88042270970072 E(KUCCSD) = -3.890869513937987 E_corr = -0.01044680423726731 .converged SCF energy = -3.88042270970072 E(KUCCSD) = -3.890869513937987 E_corr = -0.01044680423726731 .converged SCF energy = -3.88042270970072 E(KUCCSD) = -3.890869513937987 E_corr = -0.01044680423726733 .converged SCF energy = -3.88042270970072 E(KUCCSD) = -3.890869513937987 E_corr = -0.01044680423726732 .converged SCF energy = -4.27149921464943 E(KUCCSD) = -4.281815097481227 E_corr = -0.01031588283179297 .converged SCF energy = -4.27149921464943 E(KUCCSD) = -4.281815097481227 E_corr = -0.01031588283179295 . pyscf/pbc/cc/test/test_kccsd_ksymm.py WARN: Even tempered Gaussians are generated as DF auxbasis for He output file: /dev/null .. pyscf/pbc/cc/test/test_kgccsd.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 .output file: /dev/null ..WARN: HOMO-LUMO gap 0.0 too small for KCCSD. May cause issues in convergence. WARN: HOMO-LUMO gap 0.0 too small for KCCSD. May cause issues in convergence. .WARN: HOMO-LUMO gap 0.0 too small for KCCSD. May cause issues in convergence. ... 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 .output file: /dev/null .output file: /dev/null .output file: /dev/null ......output file: /dev/null .WARN: Non-zero imaginary part of CCSD(T) energy was found -48.89126358639483 WARN: Non-zero imaginary part of CCSD(T) energy was found -48.89126358639465 .. pyscf/pbc/cc/test/test_krccsd_gamma.py output file: /dev/null .output file: /dev/null .output file: /dev/null .output file: /dev/null . pyscf/pbc/cc/test/test_kuccsd.py ...... WARN: Non-zero imaginary part found in KCCSD energy (0.3045791184320398-0.03415415341481842j) WARN: Non-zero imaginary part found in KCCSD energy (0.30457911843204-0.034154153414818235j) . pyscf/pbc/cc/test/test_kuccsd_openshell.py UHF energy (supercell) -1.003789445 UCCSD correlation energy (supercell) -0.029056542 UHF energy (kpts) -1.003789445 UCCSD correlation energy (kpts) -0.029056541 . pyscf/pbc/cc/test/test_rccsd_t_shift.py WARN: Even tempered Gaussians are generated as DF auxbasis for O H converged SCF energy = -16.8936587567774 E(RCCSD) = -17.10189047801175 E_corr = -0.2082317212343288 RCCSD(T) correction = -0.00337168943189481 WARN: Even tempered Gaussians are generated as DF auxbasis for O H converged SCF energy = -16.8936587567774 E(RCCSD) = -17.10189047801172 E_corr = -0.2082317212343274 RCCSD(T) correction = -0.00337168943189488 . 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 ******** ******** nkpts = 2 CIS nocc = 2, nmo = 4 max_memory 4000 MB (current use 680 MB) using incore ERI storage CPU time for CIS integral transformation 0.11 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=1.97e-15 davidson 3 4 |r|= 1.97e-15 e= [1.4249289] max|de|= -1.35e-07 lindep= 1 Linear dependency in trial subspace. |r| for each state [0.] CIS root 0 E = 1.424928903273049 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|= 2.05e-15 e= 1.5164274366463504 max|de|= -3.43e-08 converged 3 4 |r|= 2.05e-15 e= [1.51642744] max|de|= -3.43e-08 CIS root 0 E = 1.51642743664635 CPU time for CIS diagonalization 0.00 sec, wall time 0.00 sec CPU time for CIS 0.12 sec, wall time 0.05 sec . pyscf/pbc/ci/test/test_cisd.py converged SCF energy = -4.58399427889068 E(RCISD) = -4.594709793601474 E_corr = -0.010715514710794 E(UCISD) = -4.594709793601056 E_corr = -0.01071551471037592 E(GCISD) = -4.594709793601062 E_corr = -0.01071551471038213 . pyscf/pbc/df/test/test_aft.py ..... 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 = -5.24728359001115 . 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 = -0.687018457388302 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 = -0.674692142375179 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 = -0.678851816696441 . pyscf/pbc/df/test/test_df_ao2mo.py ....... pyscf/pbc/df/test/test_df_jk.py ....... pyscf/pbc/df/test/test_fft.py ........... WARN: Mole.unit (angstrom) is changed to Bohr ..... 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/tmp3fcc7agt. .WARN: Overwritting j3c in /tmp/tmp7a12t_ip. WARN: Overwritting j3c in /tmp/tmp7a12t_ip. .WARN: Overwritting j3c in /tmp/tmp9t3b90ap. WARN: Overwritting j3c in /tmp/tmp9t3b90ap. .WARN: Overwritting j3c in /tmp/tmpznuva789. WARN: Overwritting j3c in /tmp/tmpznuva789. .WARN: Overwritting j3c in /tmp/tmprm_ke07e. .WARN: Overwritting j3c in /tmp/tmpzcoboj0g. .WARN: Overwritting j3c in /tmp/tmpsir3rrfb. .WARN: Overwritting j3c in /tmp/tmpg316n3l8. .WARN: Overwritting j3c in /tmp/tmpvgkzaoey. ..........WARN: Overwritting j3c in /tmp/tmp_ov2zfks. .WARN: Overwritting j3c in /tmp/tmpwb0m702c. WARN: Overwritting j3c in /tmp/tmpwb0m702c. WARN: Overwritting j3c in /tmp/tmpwb0m702c. WARN: Overwritting j3c in /tmp/tmpwb0m702c. .WARN: Overwritting j3c in /tmp/tmp0d9pa6jr. WARN: Overwritting j3c in /tmp/tmp0d9pa6jr. WARN: Overwritting j3c in /tmp/tmp0d9pa6jr. WARN: Overwritting j3c in /tmp/tmp0d9pa6jr. .WARN: Overwritting j3c in /tmp/tmpu98q6kmd. .WARN: Overwritting j3c in /tmp/tmpffimltnp. .WARN: Overwritting j3c in /tmp/tmpc69ynb30. . 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/tmpowuukt12. .WARN: Overwritting j3c in /tmp/tmp73g23o54. WARN: Overwritting j3c in /tmp/tmp73g23o54. WARN: Overwritting j3c in /tmp/tmp73g23o54. WARN: Overwritting j3c in /tmp/tmp73g23o54. .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/tmpy__fwgxl. WARN: Overwritting j3c in /tmp/tmpy__fwgxl. WARN: Overwritting j3c in /tmp/tmpy__fwgxl. WARN: Overwritting j3c in /tmp/tmpy__fwgxl. .WARN: Overwritting j3c in /tmp/tmp5n_90htw. .WARN: Overwritting j3c in /tmp/tmpuy8269b3. ..... 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 = -0.733593654576826 = 0.75007224 2S+1 = 2.0000722 .converged SCF energy = -0.609330965717606 = 0.75009378 2S+1 = 2.0000938 . pyscf/pbc/dft/test/test_kgks.py .converged SCF energy = -1.63734569225978 .converged SCF energy = -1.53380953136371 ... pyscf/pbc/dft/test/test_krks.py converged SCF energy = -0.384607520231981 .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 .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. ...WARN: k-points have lower symmetry than lattice. .WARN: k-points have lower symmetry than lattice. . 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 .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 = -0.384607520231981 converged SCF energy = -0.384607520231981 . WARN: HOMO 1.347614464092 >= LUMO -0.433516637674292 SCF not converged. SCF energy = -4.21340345908691 WARN: HOMO 1.347614464092 >= LUMO -0.433516637674292 SCF not converged. SCF energy = -4.21340345908691 .... 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 .output 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 SCF not converged. SCF energy = -6.72576121263426 ............................... pyscf/pbc/dft/test/test_multigrid2.py SCF not converged. SCF energy = -6.72576121058531 ...converged SCF energy = -2.93775322308392 does not have attributes cell --------------- 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 = 3.43503e-13 2S+1 = 1 does not have attributes cell --------------- UKS gradients --------------- x y z 0 H -0.0000001808 -0.0000001808 -0.0031452969 1 H 0.0000001808 0.0000001808 0.0031452243 ---------------------------------------------- ....converged SCF energy = -2.93775322308392 .......... 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 = -4.71769943909094 .converged SCF energy = -0.625269569724842 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.635068828675058 ..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 output file: /dev/null converged SCF energy = -0.178335263194539 --------------- KRHF gradients --------------- x y z 0 H -0.0000000000 0.0000000000 -0.2588514377 1 H 0.0000000000 -0.0000000000 0.2588514377 ---------------------------------------------- converged SCF energy = -0.553693554880001 --------------- KRHF gradients --------------- x y z 0 H -0.0000000000 0.0000000000 -0.2588514377 1 H 0.0000000000 -0.0000000000 0.2588514377 ---------------------------------------------- .WARN: HOMO 1.62856504857 == LUMO 1.62856579948 . 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 0.3271673744 -0.2249705139 -0.0589429173 ---------------------------------------------- converged SCF energy = -15.939888970092 converged SCF energy = -15.9390386916941 .. pyscf/pbc/grad/test/test_kuhf.py WARN: HOMO 1.62790926131799 >= LUMO 1.62791001223265 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 WARN: HOMO 1.30139588694616 >= LUMO 1.25676800965152 SCF not converged. SCF energy = -15.9744304628159 .converged SCF energy = -15.939464667887 --------------- KUKSpU_Scanner gradients --------------- x y z 0 C -0.3271693152 0.2249694409 0.0589441872 1 O 0.3271673744 -0.2249705139 -0.0589429173 ---------------------------------------------- converged SCF energy = -15.9398889700919 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/pseudo/test/test_pp_velgauge.py ..[[ 0.00410411+0.j 0.0055566 -0.02346872j 0.03217757+0.00761856j -0.00300166-0.00071069j -0.00403575-0.00095553j] [ 0.0055566 +0.02346872j 0.14172551-0.j -0. +0.19431753j -0. -0.01812674j 0. -0.02437154j] [ 0.03217757-0.00761856j -0. -0.19431753j 0.26642561+0.j -0.02485328+0.j -0.03341542-0.j ] [-0.00300166+0.00071069j -0. +0.01812674j -0.02485328-0.j 0.00231842+0.j 0.00311713+0.j ] [-0.00403575+0.00095553j 0. +0.02437154j -0.03341542+0.j 0.00311713-0.j 0.004191 +0.j ]] ... 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 .......converged SCF energy = -2.26197131934003 converged SCF energy = -2.26197131934003 converged SCF energy = -2.28149087327103 converged SCF energy = -2.28740867221806 converged SCF energy = -2.2836141689169 converged SCF energy = -2.26197131934179 converged SCF energy = -2.26197131934179 converged SCF energy = -2.28149087327147 converged SCF energy = -2.28740867221806 converged SCF energy = -1.88649138906637 = 0.75 2S+1 = 2 converged SCF energy = -1.88649138906637 = 0.75 2S+1 = 2 converged SCF energy = -1.87317900517165 = 0.75 2S+1 = 2 converged SCF energy = -1.87568822352921 = 0.75 2S+1 = 2 converged SCF energy = -1.88649138906724 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 = -1.88649138906724 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. ..True [ True True] True ........ 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 = 9.321320922397178e-15 5.329070518200751e-15 1.0000000000000001e-11 error = 5.256894290193797e-14 1.8380452854488037e-14 1e-10 error = 1.4704662080314198e-13 5.3431943531978755e-14 1e-09 error = 9.050713030329587e-12 3.857036336034571e-12 1e-08 error = 1.4113732258524035e-10 6.642916216995337e-11 1.0000000000000001e-07 error = 4.0797609677727794e-10 1.9664331197754763e-10 1e-06 error = 3.1154783223123934e-09 1.6830821258088067e-09 1e-05 error = 9.645394051860528e-08 6.276874325730645e-08 0.0001 error = 2.9099450905311165e-07 1.961466957112889e-07 . pyscf/pbc/gw/test/test_krgw_ac.py .... pyscf/pbc/gw/test/test_krpa.py .... pyscf/pbc/gw/test/test_kugw_ac.py ... pyscf/pbc/gw/test/test_kurpa.py .... 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/lo/test/test_kpipek.py output file: /dev/null ..output file: /dev/null .. 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 . ******** ******** method = KRHF initial guess = minao damping factor = 0 level_shift factor = 0 DIIS = 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 750 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 = Set gradient conv threshold to 1e-06 init E= -2.9210701111124 HOMO = 0.288176773736 LUMO = 0.65463451289 gap/eV = 9.97182 cycle= 1 E= -2.19665216735318 delta_E= 0.724 |g|= 0.0549 |ddm|= 3.37 HOMO = 0.0590582471826 LUMO = 0.690863174421 gap/eV = 17.19229 cycle= 2 E= -2.19827677275689 delta_E= -0.00162 |g|= 0.0298 |ddm|= 0.304 HOMO = 0.0576906138155 LUMO = 0.693153271348 gap/eV = 17.29182 cycle= 3 E= -2.19898602514883 delta_E= -0.000709 |g|= 0.005 |ddm|= 0.343 HOMO = 0.0588528046977 LUMO = 0.691391293011 gap/eV = 17.21225 cycle= 4 E= -2.19900462496001 delta_E= -1.86e-05 |g|= 0.00113 |ddm|= 0.0506 HOMO = 0.058203834662 LUMO = 0.692429654338 gap/eV = 17.25816 cycle= 5 E= -2.19900563230464 delta_E= -1.01e-06 |g|= 9.91e-05 |ddm|= 0.0128 HOMO = 0.0584966257316 LUMO = 0.691966285659 gap/eV = 17.23759 cycle= 6 E= -2.19900563708559 delta_E= -4.78e-09 |g|= 2.03e-05 |ddm|= 0.00063 HOMO = 0.0584676224778 LUMO = 0.692012095959 gap/eV = 17.23962 cycle= 7 E= -2.19900563727462 delta_E= -1.89e-10 |g|= 1.19e-06 |ddm|= 0.000107 HOMO = 0.0584680210674 LUMO = 0.692011432191 gap/eV = 17.23959 cycle= 8 E= -2.19900563727516 delta_E= -5.33e-13 |g|= 5.81e-08 |ddm|= 5.93e-06 HOMO = 0.0584679854494 LUMO = 0.692011497728 gap/eV = 17.23960 Extra cycle E= -2.19900563727516 delta_E= -8.88e-16 |g|= 2.75e-08 |ddm|= 3.47e-07 converged SCF energy = -2.19900563727516 ******** ******** nkpts = 2 nocc = 2 nmo = 5 with_df_ints = False max_memory 4000 MB (current use 750 MB) E(KMP2) = -2.20062621648782 E_corr = -0.00162057921265857 E(SCS-KMP2) = -2.20078176761709 E_corr = -0.00177613034192923 E_corr(same-spin) = -0.000194497746070449 E_corr(oppo-spin) = -0.00142608146658812 . 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 .. 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 WARN: k-points have lower symmetry than lattice. 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 . 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 ....... WARN: Even tempered Gaussians are generated as DF auxbasis for He converged SCF energy = -5.567693501908 converged SCF energy = -5.56769351503206 converged SCF energy = -5.56785858136945 ..... 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 = -5.66198034773818 ...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 ..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 ..WARN: K-points specified in are not Monkhorst-Pack [13 13 13] grids .......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. WARN: k-points have lower symmetry than lattice. output file: /dev/null ..WARN: k-points have lower symmetry than lattice. . WARN: k-points have lower symmetry than lattice. WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.366082521783006 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.366082521760656 .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 . WARN: k-points have lower symmetry than lattice. WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.366082521783007 does not have attributes use_ao_symmetry converged SCF energy = -0.366082521760438 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.366082521783221 does not have attributes use_ao_symmetry converged SCF energy = -0.366082521760482 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.366082521199668 does not have attributes use_ao_symmetry converged SCF energy = -0.3660825216986 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.500028285308592 does not have attributes use_ao_symmetry converged SCF energy = -0.500028285388809 WARN: Even tempered Gaussians are generated as DF auxbasis for H converged SCF energy = -0.500028285296199 does not have attributes use_ao_symmetry converged SCF energy = -0.500028285388564 .WARN: k-points have lower symmetry than lattice. ...WARN: k-points have lower symmetry than lattice. .. pyscf/pbc/scf/test/test_mulliken_meta.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 .output file: /dev/null .output file: /dev/null . pyscf/pbc/scf/test/test_newton.py output file: /dev/null .................... pyscf/pbc/scf/test/test_pbc_scf_diffuse_orbital.py WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. output file: /dev/null .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 4 small eigenvectors of overlap matrix removed because of linear dependency between AOs. .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 4 small eigenvectors of overlap matrix removed because of linear dependency between AOs. . pyscf/pbc/scf/test/test_rohf.py output file: /dev/null ..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. .WARN: Problematic nelec (9, 7) and number of k-points 1 found in KRHF method. ..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 ........ pyscf/pbc/scf/test/test_scfint.py .. pyscf/pbc/scf/test/test_slabdipole.py .. pyscf/pbc/scf/test/test_stability.py output file: /dev/null ..... pyscf/pbc/scf/test/test_uhf.py WARN: HOMO 2.10589091517042 >= LUMO -0.169350159569978 WARN: HOMO 1.6946700241253 >= LUMO -0.112735884776597 WARN: HOMO 1.5875295744622 >= LUMO -0.0824381674017451 WARN: HOMO 1.56937199859328 >= LUMO -0.0695465444623693 WARN: HOMO 1.56967408339155 >= LUMO -0.0706693049910063 WARN: HOMO 1.56961173485166 >= LUMO -0.0704079531148984 WARN: HOMO 1.56964985455327 >= LUMO -0.0704575928213278 WARN: HOMO 1.56964903259947 >= LUMO -0.0704542365114187 WARN: HOMO 2.14637242681486 >= LUMO 0.15334337791265 WARN: HOMO 1.42440176975539 >= LUMO 0.408215936149254 WARN: HOMO 1.2127500338146 >= LUMO 0.468305596121156 WARN: HOMO 1.20442293586574 >= LUMO 0.455845687423708 WARN: HOMO 1.1998700360221 >= LUMO 0.457266018358504 WARN: HOMO 1.20000716100936 >= LUMO 0.457216787559796 WARN: HOMO 1.20000154032957 >= LUMO 0.457221339816664 WARN: HOMO 1.20000175653978 >= LUMO 0.457221297572426 output file: /dev/null .WARN: HOMO 1.99751364752542 >= LUMO 0.0382690188312175 WARN: HOMO 1.33926027933365 >= LUMO 0.420162103931828 ..WARN: HOMO 2.10592704401291 >= LUMO -0.166567136748497 WARN: HOMO 1.69447694473954 >= LUMO -0.112611345643151 WARN: HOMO 1.58783382142344 >= LUMO -0.0825888541257078 WARN: HOMO 1.56942372189112 >= LUMO -0.0696142805172979 WARN: HOMO 1.56957729122233 >= LUMO -0.0703275431345514 WARN: HOMO 1.56963854089267 >= LUMO -0.0705355944946362 WARN: HOMO 1.56965190724494 >= LUMO -0.0706242420480492 WARN: HOMO 1.56961022720609 >= LUMO -0.0704072338377122 WARN: HOMO 1.56965034632869 >= LUMO -0.0704582897369956 WARN: HOMO 1.5696492065171 >= LUMO -0.070454328897033 .WARN: HOMO 1.11042252659422 >= LUMO -0.667255539316299 WARN: HOMO 1.67760664008012 >= LUMO 0.189547323119081 WARN: HOMO 1.67760664008012 >= LUMO 0.18954732311908 .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 . ******** ******** kshift = 0 CIS root 0 E = 0.4026769602975784 CIS root 1 E = 0.4026769602979557 CIS root 2 E = 0.4070148740219179 CIS root 3 E = 0.4256958820322318 CIS root 4 E = 0.4542719952268771 CIS root 5 E = 0.4542719952286846 CIS root 6 E = 0.4838265875721368 CIS root 7 E = 0.4838265875726525 CIS root 8 E = 0.5000493564681804 CIS root 9 E = 0.5051085683567191 CIS root 10 E = 0.5051085683567892 CIS root 11 E = 0.6911339480473545 CIS root 12 E = 0.771980164675964 CIS root 13 E = 0.7719801646760891 CIS root 14 E = 0.8172042628928283 CIS root 15 E = 0.8172042628931454 CIS root 16 E = 0.838582752131614 CIS root 17 E = 0.8417461214948609 CIS root 18 E = 0.841746121494976 CIS root 19 E = 0.8556741507665201 CIS root 20 E = 0.8903397274136309 CIS root 21 E = 1.001968089979294 CIS root 22 E = 1.001968089980832 CIS root 23 E = 1.016078317347311 CIS root 24 E = 1.020923182055138 CIS root 25 E = 1.020923182056429 CIS root 26 E = 1.172428054754742 CIS root 27 E = 1.210113372059969 CIS root 28 E = 1.257930546134794 CIS root 29 E = 1.302175690232946 CIS root 30 E = 1.302175690234299 CIS root 31 E = 1.653058138772665 kshift = 1 CIS root 0 E = 0.4057800863374901 CIS root 1 E = 0.4057800863377542 CIS root 2 E = 0.434169825670177 CIS root 3 E = 0.4954384599012475 CIS root 4 E = 0.4954384599020731 CIS root 5 E = 0.5318454796365658 CIS root 6 E = 0.5642214757466208 CIS root 7 E = 0.5642214757475179 CIS root 8 E = 0.61378794403559 CIS root 9 E = 0.6137879440359298 CIS root 10 E = 0.6991499072979472 CIS root 11 E = 0.6991499072981392 CIS root 12 E = 0.7716378084751521 CIS root 13 E = 0.7716378084752802 CIS root 14 E = 0.786612956452189 CIS root 15 E = 0.8037707297859865 CIS root 16 E = 0.8108584258165845 CIS root 17 E = 0.8108584258166259 CIS root 18 E = 0.8113434359247461 CIS root 19 E = 0.8132380505698309 CIS root 20 E = 0.8886406263049007 CIS root 21 E = 0.9209297061280218 CIS root 22 E = 0.9209297061292349 CIS root 23 E = 0.9868748536954436 CIS root 24 E = 0.9868748536966866 CIS root 25 E = 1.036689924498686 CIS root 26 E = 1.166054162389107 CIS root 27 E = 1.252614350913716 CIS root 28 E = 1.333883781814273 CIS root 29 E = 1.333883781815727 CIS root 30 E = 1.354653341333831 CIS root 31 E = 1.531005424114077 ....output file: /dev/null .... pyscf/pbc/tdscf/test/test_krks.py output file: /dev/null ....output file: /dev/null .... pyscf/pbc/tdscf/test/test_kuhf.py WARN: HOMO 0.422783968217078 >= LUMO -0.119752731791025 WARN: HOMO 0.427552128774936 >= LUMO -0.392409139203585 output file: /dev/null output file: /dev/null .. pyscf/pbc/tdscf/test/test_kuks.py output file: /dev/null ..output file: /dev/null .. pyscf/pbc/tdscf/test/test_rhf.py output file: /dev/null ....output file: /dev/null ....WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. output file: /dev/null output file: /dev/null .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. output file: /dev/null output file: /dev/null .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. .WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. WARN: You requested oscillator strengths for a periodic system. Please note that they are only intended for comparison with molecular calculations. . pyscf/pbc/tdscf/test/test_rks.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 output file: /dev/null .... pyscf/pbc/tdscf/test/test_uhf.py output file: /dev/null ..WARN: HOMO 0.422724556002366 >= LUMO -0.119761480517411 WARN: HOMO 0.427552128774936 >= LUMO -0.392409139203585 output file: /dev/null output file: /dev/null .. pyscf/pbc/tdscf/test/test_uks.py output file: /dev/null .....WARN: HOMO 0.29163053590034 >= LUMO -0.164942853522413 WARN: HOMO 0.265822161327428 >= LUMO -0.109398145097486 WARN: HOMO 0.262286668406815 >= LUMO -0.119864040285568 WARN: HOMO 0.262808767414752 >= LUMO -0.117223123569136 WARN: HOMO 0.262838179439239 >= LUMO -0.117233000975125 WARN: HOMO 0.262837948126331 >= LUMO -0.117231178829906 WARN: HOMO 0.237008332985329 >= LUMO -0.316466163791596 WARN: HOMO 0.275465785360034 >= LUMO -0.0783033012784737 WARN: HOMO 0.262273985870734 >= LUMO -0.118735731507173 WARN: HOMO 0.26156637490132 >= LUMO -0.118489586227591 WARN: HOMO 0.261562870928231 >= LUMO -0.118500873862379 WARN: HOMO 0.261563163740224 >= LUMO -0.118500055363962 output file: /dev/null output file: /dev/null ..output file: /dev/null ..WARN: HOMO 0.316658824704757 >= LUMO -0.167674079336875 WARN: HOMO 0.20949962252821 >= LUMO -0.0282605109800855 WARN: HOMO 0.20607985199801 >= LUMO -0.0372085070242938 WARN: HOMO 0.206814013705218 >= LUMO -0.0335878500520418 WARN: HOMO 0.206667837424578 >= LUMO -0.0339808473634776 WARN: HOMO 0.206672525658459 >= LUMO -0.0339786693083938 WARN: HOMO 0.206672557651685 >= LUMO -0.0339781907046096 WARN: HOMO 0.275718151408872 >= LUMO -0.347810183147551 WARN: HOMO 0.21739266056053 >= LUMO 0.000187108247030943 WARN: HOMO 0.206075323610489 >= LUMO -0.0355777686444534 WARN: HOMO 0.205543872954801 >= LUMO -0.0352559539091344 WARN: HOMO 0.205547994267676 >= LUMO -0.0352618010639185 WARN: HOMO 0.205550674187211 >= LUMO -0.0352584746651746 WARN: HOMO 0.205550773759604 >= LUMO -0.0352576925817175 output file: /dev/null output file: /dev/null .. 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]] WARN: HOMO 0.115105483773255 >= LUMO 0.115105592573343 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]] WARN: HOMO 0.115105483773255 >= LUMO 0.115105592573343 output file: /dev/null . WARN: k-points have lower symmetry than lattice. WARN: Even tempered Gaussians are generated as DF auxbasis for He converged SCF energy = -2.41304919589258 WARN: Even tempered Gaussians are generated as DF auxbasis for He converged SCF energy = -9.65219506661786 .. pyscf/pbc/tools/test/test_pbc.py .output file: /dev/null ..output file: /dev/null ............ pyscf/pbc/x2c/test/test_x2c.py ... WARN: Even tempered Gaussians are generated as DF auxbasis for He . pyscf/qmmm/pbc/test/test_qmmm.py . pyscf/qmmm/test/test_grad_mm.py output file: /dev/null ... pyscf/qmmm/test/test_itrf.py output file: /dev/null ..converged SCF energy = -76.1041683968316 --------------- 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 = -76.1039851836304 E(CCSD) = -76.32749086071738 E_corr = -0.2233224638857724 --------------- CCSD gradients --------------- x y z 0 O 0.0092209643 0.0005982438 -0.0740034614 1 H -0.0067200001 -0.0830969410 0.0425657692 2 H -0.1889920256 0.1868728919 -0.0588803526 ---------------------------------------------- converged SCF energy = -76.1043507936665 E(CCSD_Scanner) = -76.32763033509198 E_corr = -0.2232795414255308 converged SCF energy = -76.1039851836304 E(CCSD_Scanner) = -76.32735064078523 E_corr = -0.2233654571548179 ..converged SCF energy = 1.15387333485901 ... pyscf/scf/test/test_addons.py WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 WARN: HOMO 0.12399495943726 >= LUMO -0.474582388935664 WARN: alpha-A1 HOMO 0.12399495943726 > system LUMO -0.474582388935664 WARN: alpha-B1 HOMO -0.474582388935664 > system LUMO -0.474582388935664 WARN: beta-A1 LUMO 0.12399495943726 < system HOMO 0.12399495943726 output file: /dev/null .Overwritten attributes get_fock of Overwritten attributes get_fock of WARN: beta nocc = 5 HOMO 0.553920868621628 >= LUMO 0.55445254918313 WARN: HOMO 0.553920868621628 >= LUMO 0.55445254918313 .Overwritten attributes get_occ of WARN: set charge = 6 WARN: set charge = 6 output file: /dev/null .Overwritten attributes get_occ of WARN: HOMO -0.0370208892610351 >= 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 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 Overwritten attributes get_occ of ........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. 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 output file: /dev/null . WARN: Invalid number of electrons 15 for RHF method. converged SCF energy = -106.931080040156 .Overwritten attributes get_ovlp get_hcore of converged SCF energy = -2.93405853397115 = 0 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 ....converged SCF energy = -2.38146942866849 converged SCF energy = -2.38138339004605 converged SCF energy = -2.38138339004619 ........ pyscf/scf/test/test_diffuse_orbital.py WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 6 small eigenvectors of overlap matrix removed because of linear dependency between AOs. output file: /dev/null .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 6 small eigenvectors of overlap matrix removed because of linear dependency between AOs. .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 6 small eigenvectors of overlap matrix removed because of linear dependency between AOs. .WARN: Singularity detected in the overlap matrix. SCF may be inaccurate and difficult to converge. WARN: 6 small eigenvectors of overlap matrix removed because of linear dependency between AOs. . pyscf/scf/test/test_diis.py .converged SCF energy = -74.7874921601009 .output file: /dev/null ..output file: /dev/null .output file: /dev/null . pyscf/scf/test/test_dispersion.py ..... pyscf/scf/test/test_ghf.py output file: /dev/null output file: /dev/null .....WARN: Molecule does not have irrep A1g ..WARN: A1 HOMO 0.18543667376055 > system LUMO -0.493132508003263 WARN: A1 LUMO 0.185436687149439 < system HOMO 0.18543667376055 WARN: B1 HOMO -0.49313251241735 > system LUMO -0.493132508003263 WARN: B1 LUMO -0.493132508003263 < system HOMO 0.18543667376055 WARN: A1 LUMO -0.566643139817734 < system HOMO 3.33789883391776 WARN: B1 HOMO -0.49313251241735 > system LUMO -0.698754141849945 .WARN: B1 LUMO -0.493132508003263 < system HOMO 3.33789883391776 WARN: A1 HOMO 2.48888851265683 > system LUMO 0.185436659909899 WARN: B1 HOMO 3.28557598511699 > system LUMO 0.185436659909899 WARN: B2 HOMO 1.25344055578538 > system LUMO 0.185436659909899 output file: /dev/null ..Warning: must be initialized before calling SCF. Initialize in ....WARN: Fail in reading /tmp/tmp58uy7yb1. 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: HOMO -0.474582388935666 >= LUMO -0.474582388935666 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 = -0.466581849557276 .converged SCF energy = -23.8678185857788 ..WARN: SCF object must be initialized before calling post-SCF methods. Initialize for .converged SCF energy = -1.11639404820369 WARN: len(magmom) != natm. Set magmom to zero converged SCF energy = -1.1163913004438 .output file: /dev/null ..Overwritten attributes check_convergence of .WARN: Incompatible dm dimension. Treat dm as RHF density matrix. WARN: Incompatible dm dimension. Treat dm as RHF density matrix. ......output file: /dev/null .Warning: must be initialized before calling SCF. Initialize in ........WARN: A1 LUMO 0.100626554688231 < system HOMO 0.198508644776466 WARN: B2 HOMO 0.198508644776466 > system LUMO -0.476818251418634 WARN: B2 HOMO -0.113121335058515 > system LUMO -0.472959238444574 WARN: B2 HOMO -0.0790511410480168 > system LUMO -0.274498071320717 WARN: B2 HOMO -0.0779978985584314 > system LUMO -0.26857123465516 WARN: B2 HOMO -0.0782185850611983 > system LUMO -0.268388137950075 WARN: B2 HOMO -0.0782286609731064 > system LUMO -0.26838918752116 WARN: B2 HOMO -0.0782243431147026 > system LUMO -0.268371663507505 WARN: B2 HOMO -0.0782234452777971 > system LUMO -0.268372805172464 WARN: B2 HOMO -0.0782236408825941 > system LUMO -0.268373387005198 .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/tmpqsf3n098. Use MINAO initial guess ..output file: /dev/null output file: /dev/null .ECP lanl2dz not found for O .output file: /dev/null ......WARN: A1g HOMO 0.790973840498397 > system LUMO -0.656109050488459 WARN: A1u LUMO -0.656109050488459 < system HOMO 0.790973840498397 WARN: E1uy HOMO -0.558413963720416 > system LUMO -0.656109050488459 WARN: E1ux HOMO -0.558413963720416 > system LUMO -0.656109050488459 WARN: A1g HOMO 0.375403321704212 > system LUMO -0.525104080372029 WARN: A1u LUMO -0.525104080372029 < system HOMO 0.375403321704212 WARN: A1g HOMO 0.401950751681822 > system LUMO -0.476138571983481 WARN: A1u LUMO -0.476138571983481 < system HOMO 0.401950751681822 WARN: A1g HOMO 0.401393990445033 > system LUMO -0.476334950130315 WARN: A1u LUMO -0.476334950130315 < system HOMO 0.401393990445033 WARN: A1g HOMO 0.401411382439574 > system LUMO -0.476246745051275 WARN: A1u LUMO -0.476246745051275 < system HOMO 0.401411382439574 WARN: A1g HOMO 0.401379501275196 > system LUMO -0.476284149317532 WARN: A1u LUMO -0.476284149317532 < system HOMO 0.401379501275196 WARN: A1g HOMO 0.401386210059673 > system LUMO -0.476280686080073 WARN: A1u LUMO -0.476280686080073 < system HOMO 0.401386210059673 WARN: A1g HOMO 0.401385909196366 > system LUMO -0.476280720764208 WARN: A1u LUMO -0.476280720764208 < system HOMO 0.401385909196366 ...Overwritten attributes get_ovlp get_hcore of 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 ... WARN: HOMO -0.221765215323071 >= LUMO -0.221765215323077 converged SCF energy = -149.609744335719 = 2.0354095 2S+1 = 3.0235142 converged SCF energy = -149.609744335719 = 2.0354095 2S+1 = 3.0235142 ... pyscf/scf/test/test_uhf.py WARN: HOMO 0.100626554688224 >= LUMO -0.476818251418642 output file: /dev/null output file: /dev/null output file: /dev/null converged SCF energy = -0.466581849557276 = 0.75 2S+1 = 2 converged SCF energy = -0.466581849557276 = 0.75 2S+1 = 2 ......Overwritten attributes get_hcore of WARN: alpha nocc = 7 HOMO -9.0621373864428 >= LUMO -9.0621373864428 WARN: beta nocc = 7 HOMO -9.0621373864428 >= LUMO -9.0621373864428 WARN: HOMO -9.0621373864428 >= LUMO -9.0621373864428 ........output file: /dev/null .Warning: must be initialized before calling SCF. Initialize in ............WARN: HOMO -0.404459356383819 >= LUMO -0.404459356383819 WARN: alpha-A1g HOMO -0.404459356383819 > system LUMO -0.404459356383819 WARN: beta-A1g LUMO -0.404459356383819 < system HOMO -0.404459356383819 .WARN: HOMO -0.404459356383818 >= LUMO -0.656109050488459 WARN: alpha-A1g HOMO -0.404459356383818 > system LUMO -0.656109050488459 WARN: alpha-A1u HOMO -0.656109050488459 > system LUMO -0.656109050488459 WARN: alpha-E1uy HOMO -0.558413963720415 > system LUMO -0.656109050488459 WARN: alpha-E1ux HOMO -0.558413963720415 > system LUMO -0.656109050488459 WARN: beta-A1g HOMO -0.404459356383818 > system LUMO -0.656109050488459 WARN: beta-A1u LUMO -0.656109050488459 < system HOMO -0.404459356383818 WARN: beta-E1uy HOMO -0.558413963720415 > system LUMO -0.656109050488459 WARN: beta-E1ux HOMO -0.558413963720415 > system LUMO -0.656109050488459 . WARN: HOMO 1 >= LUMO 0 Overwritten attributes get_ovlp get_hcore of WARN: HOMO 1 >= LUMO 0 WARN: HOMO 1 >= LUMO 0.2 WARN: HOMO 1 >= LUMO 0.2 converged SCF energy = 1 = 2 2S+1 = 3 .... WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 WARN: HOMO -0.164732333973124 >= LUMO -0.811447228008216 WARN: HOMO -0.152937902042643 >= LUMO -0.760012948429803 WARN: HOMO -0.15326254056635 >= LUMO -0.768032329578201 WARN: HOMO -0.153822970933828 >= LUMO -0.769283734068168 WARN: HOMO -0.153809628095903 >= LUMO -0.769607523004079 WARN: HOMO -0.153768141120932 >= LUMO -0.769719068693771 WARN: HOMO -0.153763016717542 >= LUMO -0.769725197210745 WARN: HOMO -0.153761371595969 >= LUMO -0.769724624009622 WARN: HOMO -0.153761186941681 >= LUMO -0.769723900676287 WARN: HOMO -0.153761182967094 >= LUMO -0.769723849256889 converged SCF energy = -75.7263969090367 = 2.0038015 2S+1 = 3.0025333 converged SCF energy = -75.2245037720558 = 3.0019372 2S+1 = 3.6066257 ..output file: /dev/null ...WARN: HOMO 0.198508644776472 >= LUMO -0.476818251418633 WARN: alpha-A1 LUMO 0.100626554688228 < system HOMO 0.198508644776472 WARN: alpha-B2 HOMO 0.198508644776472 > system LUMO -0.476818251418633 WARN: beta-A1 LUMO 0.100626554688228 < system HOMO 0.198508644776472 WARN: beta-B2 LUMO 0.198508644776472 < system HOMO 0.198508644776472 WARN: HOMO -0.444030706267464 >= LUMO -0.838745087395774 WARN: alpha-B2 HOMO -0.444030706267464 > system LUMO -0.838745087395774 WARN: HOMO -0.417313188723084 >= LUMO -0.604237958798894 WARN: alpha-B2 HOMO -0.417313188723084 > system LUMO -0.604237958798894 WARN: HOMO -0.420243713719425 >= LUMO -0.590716306949987 WARN: alpha-B2 HOMO -0.420243713719425 > system LUMO -0.590716306949987 WARN: HOMO -0.422142131595178 >= LUMO -0.586435350303583 WARN: alpha-B2 HOMO -0.422142131595178 > system LUMO -0.586435350303583 WARN: HOMO -0.422813147128578 >= LUMO -0.585344207583923 WARN: alpha-B2 HOMO -0.422813147128578 > system LUMO -0.585344207583923 WARN: HOMO -0.422833541001445 >= LUMO -0.585241383901389 WARN: alpha-B2 HOMO -0.422833541001445 > system LUMO -0.585241383901389 WARN: HOMO -0.422821043413051 >= LUMO -0.585276649173426 WARN: alpha-B2 HOMO -0.422821043413051 > system LUMO -0.585276649173426 WARN: HOMO -0.422821534893449 >= LUMO -0.585274419156936 WARN: alpha-B2 HOMO -0.422821534893449 > system LUMO -0.585274419156936 WARN: HOMO -0.422821159425846 >= LUMO -0.58527383986473 WARN: alpha-B2 HOMO -0.422821159425846 > system LUMO -0.58527383986473 .. pyscf/scf/test/test_vhf.py output file: /dev/null ......... pyscf/sgx/grad/test/test_rhf.py WARN: SGX-JK neglects the overlap fitting contribution to the gradient, which can cause significant errors. For exact gradients, set fit_ovlp=False OR fit_ovlp=dfj=optk=True. WARN: SGX-K gradients with fit_ovlp=True are only exact if _symm_ovlp_fit=True, and it is currently False. There might be small errors in the analytical gradients. Set _symm_ovlp_fit=True for exact analytical gradients. output file: /dev/null .. pyscf/sgx/grad/test/test_rks.py output file: /dev/null . pyscf/sgx/grad/test/test_uhf.py WARN: HOMO -0.474583480149155 >= LUMO -0.474583480149157 WARN: HOMO -0.474585434502522 >= LUMO -0.474585434502522 WARN: HOMO -0.474586023474751 >= LUMO -0.47458602347475 WARN: SGX-JK neglects the overlap fitting contribution to the gradient, which can cause significant errors. For exact gradients, set fit_ovlp=False OR fit_ovlp=dfj=optk=True. WARN: HOMO -0.474585434502521 >= LUMO -0.474585434502521 WARN: HOMO -0.474586023474753 >= LUMO -0.474586023474753 WARN: SGX-K gradients with fit_ovlp=True are only exact if _symm_ovlp_fit=True, and it is currently False. There might be small errors in the analytical gradients. Set _symm_ovlp_fit=True for exact analytical gradients. WARN: HOMO -0.474586201048837 >= LUMO -0.474586201048836 output file: /dev/null .WARN: HOMO -0.474583480149156 >= LUMO -0.474583480149156 WARN: HOMO -0.474586201048838 >= LUMO -0.474586201048838 . pyscf/sgx/grad/test/test_uks.py WARN: HOMO -0.428889735308773 >= LUMO -0.428889735308774 WARN: HOMO -0.424308768713342 >= LUMO -0.424308768713342 WARN: HOMO -0.460860753663622 >= LUMO -0.460860753663623 WARN: HOMO -0.428891289660805 >= LUMO -0.428891289660804 WARN: HOMO -0.424310311488431 >= LUMO -0.424310311488432 WARN: HOMO -0.460862316733571 >= LUMO -0.460862316733573 WARN: HOMO -0.428891482466124 >= LUMO -0.428891482466125 WARN: HOMO -0.424310469071461 >= LUMO -0.42431046907146 WARN: HOMO -0.460862728915483 >= LUMO -0.460862728915482 output file: /dev/null . pyscf/sgx/test/test_dm_screening.py output file: /dev/null Times for energy and gradients, in s No Optk 1.106866 0.121048 11.000000 Optk 0.860047 0.067642 11.000000 Optk w/ovlp fit 0.837285 0.072385 11.000000 .WARN: HOMO -0.475998618108732 >= LUMO -0.475998618108732 WARN: beta nocc = 9 HOMO -0.321369825123791 >= LUMO -0.321221417045757 WARN: HOMO -0.321221417045757 >= LUMO -0.321221417045757 WARN: HOMO -0.475998618108731 >= LUMO -0.475998618108731 WARN: beta nocc = 9 HOMO -0.321369825123795 >= LUMO -0.321221417045758 WARN: HOMO -0.321221417045758 >= LUMO -0.321221417045758 WARN: HOMO -0.47599938465471 >= LUMO -0.47599938465471 WARN: beta nocc = 9 HOMO -0.32136857111112 >= LUMO -0.321220162824867 WARN: HOMO -0.321220162824866 >= LUMO -0.321220162824867 Times for energy and gradients, in s No Optk 1.516413 0.126239 22.000000 Optk 1.192868 0.073320 22.000000 Optk w/ovlp fit 1.264796 0.078948 22.000000 . pyscf/sgx/test/test_sgx.py ... pyscf/sgx/test/test_sgx_jk.py ....SGX Times 1.3319915040001433 7.091182603999641 . 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 ..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 ........ pyscf/solvent/test/test_ddcosmo_grad.py ..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 = -1.16913902803668 E(CI) = -1.28464885205323 S^2 = 0.0000000 CASCI E = -1.16913903909722 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 --------------- ddCOSMOCASCI_Scanner (+ddCOSMO) gradients --------------- x y z 0 H 0.3285835581 0.3965436841 0.5755033403 1 H 0.8277468600 -1.0340530732 -0.7719142384 2 H -0.5613247220 0.3104924766 0.6000906154 3 H -0.5950056961 0.3270169125 -0.4036797173 ---------------------------------------------- converged SCF energy = -1.17832404272098 CASCI E = -1.18234981123583 E(CI) = -1.28878434959366 S^2 = 0.0000000 CASCI E = -1.16915206863705 E(CI) = -1.28477215780679 S^2 = 0.0000000 CASCI E = -1.16914524967634 E(CI) = -1.28477094380966 S^2 = 0.0000000 CASCI E = -1.16914509409128 E(CI) = -1.28477090888444 S^2 = 0.0000000 Total energy with solvent effects CASCI E = -1.18433366101659 E(CI) = -1.28477090888444 S^2 = 0.0000000 converged SCF energy = -1.17820938480526 CASCI E = -1.18223450543691 E(CI) = -1.28873220306072 S^2 = 0.0000000 CASCI E = -1.16903585472393 E(CI) = -1.28471991638111 S^2 = 0.0000000 CASCI E = -1.16902902861737 E(CI) = -1.28471870162121 S^2 = 0.0000000 CASCI E = -1.16902887288680 E(CI) = -1.28471866668140 S^2 = 0.0000000 Total energy with solvent effects CASCI E = -1.18421857443406 E(CI) = -1.28471866668140 S^2 = 0.0000000 .converged 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) = -1.99926267289310 S^2 = 0.0000000 --------------- ddCOSMOCASSCF_Scanner (+ddCOSMO) gradients --------------- x y z 0 H 0.3416103053 0.3984645843 0.5767174873 1 H 0.8287143702 -1.0352713198 -0.7717165370 2 H -0.5724915706 0.3080654615 0.5981721143 3 H -0.5978331049 0.3287412740 -0.4031730645 ---------------------------------------------- converged SCF energy = -1.17832404272098 WARN: CASSCF+ddCOSMO may not be able to converge to conv_tol=1e-09 CASSCF energy = -1.18344150470916 CASCI E = -1.18344150470916 E(CI) = -1.29276866951832 S^2 = 0.0000000 converged SCF energy = -1.17820938480526 WARN: CASSCF+ddCOSMO may not be able to converge to conv_tol=1e-09 CASSCF energy = -1.18332602419629 CASCI E = -1.18332602419629 E(CI) = -1.29270951537799 S^2 = 0.0000000 .converged 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 = -1.18030499115363 E(CCSD_Scanner) = -1.206120694298308 E_corr = -0.02581570314467433 converged SCF energy = -1.18022058410256 E(CCSD_Scanner) = -1.206041332967829 E_corr = -0.02582074886526506 converged SCF energy = -1.18021937891372 E(CCSD_Scanner) = -1.206040229195352 E_corr = -0.02582085028162966 converged SCF energy = -1.18021934702288 E(CCSD_Scanner) = -1.20604021912602 E_corr = -0.02582087210314142 converged SCF energy = -1.18021934627634 E(CCSD_Scanner) = -1.206040225472474 E_corr = -0.02582087919612911 E(ddCOSMOCCSD_Scanner) = -1.206040225472474 E_corr = -0.02582087919612911 --------------- ddCOSMOCCSD_Scanner (+ddCOSMO) gradients --------------- x y z 0 H 0.3433152304 0.3975301520 0.5785345026 1 H 0.8366904673 -1.0391164762 -0.7694660052 2 H -0.5709380745 0.3083159192 0.5989131499 3 H -0.6090676232 0.3332704050 -0.4079816474 ---------------------------------------------- converged SCF energy = -1.17832404272097 converged SCF energy = -1.18034140779279 E(CCSD_Scanner) = -1.206159141228446 E_corr = -0.02581773343565633 converged SCF energy = -1.18027735392909 E(CCSD_Scanner) = -1.206098774363029 E_corr = -0.02582142043393684 converged SCF energy = -1.18027659534893 E(CCSD_Scanner) = -1.206098087682749 E_corr = -0.02582149233381917 converged SCF energy = -1.18027657440786 E(CCSD_Scanner) = -1.206098082197739 E_corr = -0.02582150778987794 converged SCF energy = -1.18027657390228 E(CCSD_Scanner) = -1.206098086831107 E_corr = -0.02582151292882701 E(ddCOSMOCCSD) = -1.206098086831107 E_corr = -0.02582151292882701 converged SCF energy = -1.17820938480526 converged SCF energy = -1.18022696160799 E(CCSD_Scanner) = -1.206043426969305 E_corr = -0.02581646536131575 converged SCF energy = -1.18016290535231 E(CCSD_Scanner) = -1.205983059165481 E_corr = -0.02582015381317541 converged SCF energy = -1.18016214652766 E(CCSD_Scanner) = -1.205982372292577 E_corr = -0.02582022576491531 converged SCF energy = -1.18016212557752 E(CCSD_Scanner) = -1.205982366808737 E_corr = -0.02582024123122019 converged SCF energy = -1.18016212507152 E(CCSD_Scanner) = -1.205982371445455 E_corr = -0.02582024637393172 E(ddCOSMOCCSD) = -1.205982371445455 E_corr = -0.02582024637393172 ......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 = -0.831524217916433 --------------- 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 ---------------------------------------------- ..converged SCF energy = -0.877594776272974 Excitation energies (eV) [19.561457 30.987964 68.940458] --------------- ddCOSMORHF (+ddCOSMO) gradients --------------- x y z 0 H 0.8299969187 0.8299969187 0.1659949838 1 H -0.8299969187 -0.8299969187 -0.1659949838 ---------------------------------------------- converged SCF energy = -0.877594776273604 Excitation energies (eV) [19.561434 30.987944 68.940486] --------------- ddCOSMOTDA_Scanner (+ddCOSMO) gradients --------------- x y z 0 H 1.0376881661 1.0376881661 0.2077009926 1 H -1.0376881661 -1.0376881661 -0.2077009926 ---------------------------------------------- --------------- ddCOSMOTDA (+ddCOSMO) gradients --------------- x y z 0 H 1.0376875371 1.0376875371 0.2077008671 1 H -1.0376875371 -1.0376875371 -0.2077008671 ---------------------------------------------- converged SCF energy = -0.877761533938592 Excitation energies (eV) [19.560316 30.987991 68.9333 ] converged SCF energy = -0.877429545526644 Excitation energies (eV) [19.562586 30.987938 68.947549] .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 = -1.18087709505125 converged SCF energy = -1.17973269402405 . pyscf/solvent/test/test_ddcosmo_tdscf_grad.py .......... pyscf/solvent/test/test_ddpcm.py 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: 9.947598300641403e-14 .Energy error in RHF with C-PCM: 4.263256414560601e-14 .Energy error in RHF with IEF-PCM: 1.4210854715202004e-13 .Energy error in RHF with SS(V)PE: 1.4210854715202004e-13 .....Energy error in DFRKS with IEF-PCM: 3.268496584496461e-13 .Energy error in DFUKS with IEF-PCM: 3.268496584496461e-13 ...Energy error in RKS with IEF-PCM: 8.526512829121202e-14 .Warning: must be initialized before calling SCF. Initialize in 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 .Energy error in UHF with IEF-PCM: 8.526512829121202e-14 .Energy error in UKS with IEF-PCM: 1.1368683772161603e-13 .. pyscf/solvent/test/test_pcm_grad.py output file: /dev/null ....WARN: Mole.unit (angstrom) is changed to B .Gradient error in RHF with COSMO: 6.315545174081499e-09 .Gradient error in RHF with CPCM: 6.064453094646109e-09 .Gradient error in RHF with IEFPCM: 5.430147507268896e-09 .Gradient error in RHF with SS(V)PE: 4.082791863476252e-09 ...Gradient error in UHF with IEFPCM: 5.43015893834961e-09 . pyscf/solvent/test/test_pcm_hessian.py output file: /dev/null .WARN: PCM is an experimental feature. It is still in testing. Features and APIs may be changed in the future. 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. WARN: Mole.unit (angstrom) is changed to Bohr 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: Mole.unit (angstrom) is changed to Bohr 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. testing C-PCM Hessian with DF-RKS Norm of H(0,0) diff, 2.4777483407330807e-05 Norm of H(0,1) diff, 9.117634165430763e-06 .WARN: PCM is an experimental feature. It is still in testing. Features and APIs may be changed in the future. WARN: Mole.unit (angstrom) is changed to Bohr 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: Mole.unit (angstrom) is changed to Bohr 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. testing IEF-PCM hessian with DF-RKS Norm of H(0,0) diff, 2.4801906712091322e-05 Norm of H(0,1) diff, 9.114138000462013e-06 ..WARN: 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. WARN: Mole.unit (angstrom) is changed to Bohr 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: Mole.unit (angstrom) is changed to Bohr 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. testing IEF-PCM hessian with DF-UKS Norm of H(0,0) diff, 2.4770921563574846e-05 Norm of H(0,1) diff, 9.078276110139674e-06 . 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. 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. 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. WARN: PCM is an experimental feature. It is still in testing. Features and APIs may be changed in the future. output file: /dev/null .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. 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. . 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: HOMO -0.474582388935667 >= LUMO -0.474582388935667 .WARN: HOMO -0.474582388935665 >= LUMO -0.474582388935665 .WARN: HOMO -0.474582388935663 >= LUMO -0.474582388935663 WARN: alpha-B1 HOMO -0.474582388935663 > system LUMO -0.474582388935663 .WARN: HOMO -0.426968666148782 >= LUMO -0.426968666148782 .WARN: HOMO -0.188523345843499 >= LUMO -0.188523345843499 WARN: alpha-B1 HOMO -0.188523345843499 > system LUMO -0.188523345843499 WARN: alpha-B2 HOMO -0.188523345843499 > system LUMO -0.188523345843499 WARN: alpha-B3 HOMO -0.188523345843499 > system LUMO -0.188523345843499 WARN: beta-B1 HOMO -0.188523345843499 > system LUMO -0.188523345843499 WARN: beta-B2 HOMO -0.188523345843499 > system LUMO -0.188523345843499 WARN: HOMO -0.180429482784365 >= LUMO -0.180429482784365 WARN: alpha-B1 HOMO -0.180429482784365 > system LUMO -0.180429482784365 WARN: alpha-B2 HOMO -0.180429482784365 > system LUMO -0.180429482784365 WARN: alpha-B3 HOMO -0.180429482784365 > system LUMO -0.180429482784365 WARN: beta-B1 HOMO -0.180429482784365 > system LUMO -0.180429482784365 WARN: beta-B2 HOMO -0.180429482784365 > system LUMO -0.180429482784365 WARN: HOMO -0.430693628530803 >= LUMO -0.430693628530803 WARN: beta-B1 HOMO -0.430693628530803 > system LUMO -0.430693628530803 WARN: beta-B3 HOMO -0.43096006133408 > system LUMO -0.430693628530803 .WARN: HOMO -0.402204175673418 >= LUMO -0.402204175673418 .WARN: HOMO -0.460823893561096 >= LUMO -0.460823893561095 ..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_d2h_conventions.py [[0.0, 0.0, 0.66690396], [0.0, 0.0, -0.66690396], [0.0, 0.92229064, 1.22952195], [0.0, 0.92229064, -1.22952195], [0.0, -0.92229064, 1.22952195], [0.0, -0.92229064, -1.22952195]] C 0.0 0.0 0.66690396 C 0.0 0.0 -0.66690396 H 0.0 0.92229064 1.22952195 H 0.0 0.92229064 -1.22952195 H 0.0 -0.92229064 1.22952195 H 0.0 -0.92229064 -1.22952195 [[0.0, 0.0, 0.66690396], [0.0, 0.0, -0.66690396], [0.0, 0.92229064, 1.22952195], [0.0, 0.92229064, -1.22952195], [0.0, -0.92229064, 1.22952195], [0.0, -0.92229064, -1.22952195]] .[[0.0, 0.66690396, 0.0], [0.0, -0.66690396, 0.0], [0.0, 1.22952195, 0.92229064], [0.0, -1.22952195, 0.92229064], [0.0, 1.22952195, -0.92229064], [0.0, -1.22952195, -0.92229064]] C 0.0 0.66690396 0.0 C 0.0 -0.66690396 0.0 H 0.0 1.22952195 0.92229064 H 0.0 -1.22952195 0.92229064 H 0.0 1.22952195 -0.92229064 H 0.0 -1.22952195 -0.92229064 [[0.0, 0.66690396, 0.0], [0.0, -0.66690396, 0.0], [0.0, 1.22952195, 0.92229064], [0.0, -1.22952195, 0.92229064], [0.0, 1.22952195, -0.92229064], [0.0, -1.22952195, -0.92229064]] .[[0.0, 0.0, 0.66690396], [0.0, 0.0, -0.66690396], [0.92229064, 0.0, 1.22952195], [0.92229064, 0.0, -1.22952195], [-0.92229064, 0.0, 1.22952195], [-0.92229064, 0.0, -1.22952195]] C 0.0 0.0 0.66690396 C 0.0 0.0 -0.66690396 H 0.92229064 0.0 1.22952195 H 0.92229064 0.0 -1.22952195 H -0.92229064 0.0 1.22952195 H -0.92229064 0.0 -1.22952195 [[0.0, 0.0, 0.66690396], [0.0, 0.0, -0.66690396], [0.92229064, 0.0, 1.22952195], [0.92229064, 0.0, -1.22952195], [-0.92229064, 0.0, 1.22952195], [-0.92229064, 0.0, -1.22952195]] .[[0.0, 0.66690396, 0.0], [0.0, -0.66690396, 0.0], [0.92229064, 1.22952195, 0.0], [0.92229064, -1.22952195, 0.0], [-0.92229064, 1.22952195, 0.0], [-0.92229064, -1.22952195, 0.0]] C 0.0 0.66690396 0.0 C 0.0 -0.66690396 0.0 H 0.92229064 1.22952195 0.0 H 0.92229064 -1.22952195 0.0 H -0.92229064 1.22952195 0.0 H -0.92229064 -1.22952195 0.0 [[0.0, 0.66690396, 0.0], [0.0, -0.66690396, 0.0], [0.92229064, 1.22952195, 0.0], [0.92229064, -1.22952195, 0.0], [-0.92229064, 1.22952195, 0.0], [-0.92229064, -1.22952195, 0.0]] .[[0.66690396, 0.0, 0.0], [-0.66690396, 0.0, 0.0], [1.22952195, 0.0, 0.92229064], [-1.22952195, 0.0, 0.92229064], [1.22952195, 0.0, -0.92229064], [-1.22952195, 0.0, -0.92229064]] C 0.66690396 0.0 0.0 C -0.66690396 0.0 0.0 H 1.22952195 0.0 0.92229064 H -1.22952195 0.0 0.92229064 H 1.22952195 0.0 -0.92229064 H -1.22952195 0.0 -0.92229064 [[0.66690396, 0.0, 0.0], [-0.66690396, 0.0, 0.0], [1.22952195, 0.0, 0.92229064], [-1.22952195, 0.0, 0.92229064], [1.22952195, 0.0, -0.92229064], [-1.22952195, 0.0, -0.92229064]] .[[0.66690396, 0.0, 0.0], [-0.66690396, 0.0, 0.0], [1.22952195, 0.92229064, 0.0], [-1.22952195, 0.92229064, 0.0], [1.22952195, -0.92229064, 0.0], [-1.22952195, -0.92229064, 0.0]] C 0.66690396 0.0 0.0 C -0.66690396 0.0 0.0 H 1.22952195 0.92229064 0.0 H -1.22952195 0.92229064 0.0 H 1.22952195 -0.92229064 0.0 H -1.22952195 -0.92229064 0.0 [[0.66690396, 0.0, 0.0], [-0.66690396, 0.0, 0.0], [1.22952195, 0.92229064, 0.0], [-1.22952195, 0.92229064, 0.0], [1.22952195, -0.92229064, 0.0], [-1.22952195, -0.92229064, 0.0]] . pyscf/symm/test/test_geom.py .......................................................... pyscf/symm/test/test_sph.py .. pyscf/tdscf/test/test_lr_eig.py ... pyscf/tdscf/test/test_tddks.py WARN: HOMO -0.053606388154654 == LUMO -0.0536063881425789 WARN: HOMO -0.0289425627447779 == LUMO -0.0289425627383549 output file: /dev/null ...... pyscf/tdscf/test/test_tdgks.py WARN: HOMO -0.0572991041407496 == LUMO -0.0572991041407487 output file: /dev/null converged SCF energy = -76.3850439475602 = -2.220446e-15 2S+1 = 1 converged SCF energy = -75.9839484981055 = 4.2188475e-13 2S+1 = 1 ......Excitation energies (eV) [10.870394 11.586878 11.586878] ..Excitation energies (eV) [10.820375 11.586878 11.586878] .converged SCF energy = -75.9839484981052 = 1.5774049e-12 2S+1 = 1 Excitation energies (eV) [11.711052 11.711055 11.711058] . pyscf/tdscf/test/test_tdrhf.py output file: /dev/null .converged SCF energy = -108.835774209929 Excitation energies (eV) [6.081665] converged SCF energy = -108.835774209929 Excitation energies (eV) [3.849684] .WARN: Not enough memory to store trial space in _lr_eig.eigh .... pyscf/tdscf/test/test_tdrks.py output file: /dev/null .....WARN: Ground state SCF is not converged .WARN: Ground state SCF is not converged WARN: Ground state SCF is not converged ....WARN: Excited state starts from 1. Set state=1 for first excited state. ........converged SCF energy = -1.14670613214563 Excitation energies (eV) [16.250219 27.937202 49.466569] Excitation energies (eV) [16.250219 27.937202 49.466569] converged SCF energy = -1.14476667962454 Excitation energies (eV) [16.412375 28.246114 49.730815] Excitation energies (eV) [16.412375 28.246114 49.730815] .WARN: Not enough eigenvectors (len(x0)=2, nroots=3) .......WARN: Not enough eigenvectors (len(x0)=2, nroots=3) .WARN: Not enough eigenvectors (len(x0)=2, nroots=3) .. pyscf/tdscf/test/test_tdrks_vv10.py Overwritten attributes exclude_nlc of output file: /dev/null output file: /dev/null .. pyscf/tdscf/test/test_tduhf.py WARN: beta nocc = 4 HOMO -0.663592825229775 >= LUMO -0.663592825229773 WARN: HOMO 0.138701849393295 >= LUMO -0.663592825229773 output file: /dev/null ...... pyscf/tdscf/test/test_tduks.py WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 WARN: HOMO 0.0551332621102874 >= LUMO -0.334788045268883 WARN: HOMO -0.0067783594905273 >= LUMO -0.282758782943734 WARN: HOMO -0.00678240782635608 >= LUMO -0.282773616901857 WARN: HOMO -0.00678240782558404 >= LUMO -0.2827736169009 WARN: HOMO -0.006782407825585221 > LUMO -0.2827736169009023 was found in the canonicalized orbitals. WARN: HOMO 0.00727888101173324 >= LUMO -0.403556163793133 WARN: HOMO -0.0431723280067287 >= LUMO -0.330349340755999 WARN: HOMO -0.0431708517446872 >= LUMO -0.330363795966014 WARN: HOMO -0.0431708517421707 >= LUMO -0.330363795963783 WARN: HOMO -0.04317085174215511 > LUMO -0.33036379596378485 was found in the canonicalized orbitals. WARN: HOMO 0.0253009808580067 >= LUMO -0.423203468804031 WARN: HOMO -0.0620048147832175 >= LUMO -0.267789325767365 WARN: HOMO -0.0620088614500327 >= LUMO -0.267803128127831 WARN: HOMO -0.0620088614497736 >= LUMO -0.267803128127631 WARN: HOMO -0.06200886144977483 > LUMO -0.2678031281276326 was found in the canonicalized orbitals. WARN: HOMO 0.022561625680986 >= LUMO -0.41260681078927 WARN: HOMO -0.0324463200638503 >= LUMO -0.278873334546816 WARN: HOMO -0.0375746310691132 >= LUMO -0.304443047716169 WARN: HOMO -0.0350970526977508 >= LUMO -0.295130522109015 WARN: HOMO -0.0355170775823608 >= LUMO -0.295108199141905 WARN: HOMO -0.0354712361472147 >= LUMO -0.295151444368206 WARN: HOMO -0.0354746552287803 >= LUMO -0.295155742166526 WARN: HOMO -0.0354745838514343 >= LUMO -0.295157007027348 output file: /dev/null .....WARN: HOMO 0.123994959437258 >= LUMO -0.474582388935667 WARN: HOMO 0.00960666559810308 >= LUMO -0.402204175673424 WARN: HOMO -0.0331170239886209 >= LUMO -0.317640540015862 WARN: HOMO -0.0405528836413862 >= LUMO -0.358159237314033 WARN: HOMO -0.0377311299595846 >= LUMO -0.353196723402983 WARN: HOMO -0.0380399599628773 >= LUMO -0.353189244557361 WARN: HOMO -0.0380254811043494 >= LUMO -0.353206734680387 WARN: HOMO -0.0380259995448686 >= LUMO -0.353206261452318 WARN: HOMO -0.0380259900087223 >= LUMO -0.353206229367641 WARN: HOMO 0.123994959437262 >= LUMO -0.474582388935666 ...WARN: HOMO 0.123994959437261 >= LUMO -0.474582388935663 WARN: alpha-A1 HOMO 0.123994959437261 > system LUMO -0.474582388935663 WARN: alpha-B1 HOMO -0.474582388935663 > system LUMO -0.474582388935663 WARN: beta-A1 LUMO 0.123994959437261 < system HOMO 0.123994959437261 WARN: Excited state starts from 1. Set state=1 for first excited state. ....converged SCF energy = -1.14670613214563 = -8.8817842e-16 2S+1 = 1 Excitation energies (eV) [13.905049 16.250218 23.55378 27.937202 42.784943] converged SCF energy = -1.14476667962454 = -8.8817842e-16 2S+1 = 1 Excitation energies (eV) [12.983606 16.412375 22.843946 28.246114 42.30618 ] .WARN: HOMO 0.00960666559810042 >= LUMO -0.402204175673421 WARN: alpha-A1 HOMO 0.00960666559810042 > system LUMO -0.402204175673421 WARN: alpha-B1 HOMO -0.402204175673421 > system LUMO -0.402204175673421 WARN: beta-A1 LUMO 0.00960666559810042 < system HOMO 0.00960666559810042 WARN: HOMO -0.0331170239886154 >= LUMO -0.317640540015866 WARN: alpha-A1 HOMO -0.0331170239886154 > system LUMO -0.317640540015866 WARN: HOMO -0.0405528836413851 >= LUMO -0.358159237314037 WARN: alpha-A1 HOMO -0.0405528836413851 > system LUMO -0.358159237314037 WARN: HOMO -0.0377311299595828 >= LUMO -0.353196723402982 WARN: alpha-A1 HOMO -0.0377311299595828 > system LUMO -0.353196723402982 WARN: HOMO -0.0380399599628785 >= LUMO -0.353189244557367 WARN: alpha-A1 HOMO -0.0380399599628785 > system LUMO -0.353189244557367 WARN: HOMO -0.0380254811043477 >= LUMO -0.35320673468039 WARN: alpha-A1 HOMO -0.0380254811043477 > system LUMO -0.35320673468039 WARN: HOMO -0.0380259995448642 >= LUMO -0.353206261452318 WARN: alpha-A1 HOMO -0.0380259995448642 > system LUMO -0.353206261452318 WARN: HOMO -0.0380259900087259 >= LUMO -0.353206229367642 WARN: alpha-A1 HOMO -0.0380259900087259 > system LUMO -0.353206229367642 .....WARN: HOMO 0.00960666559810019 >= LUMO -0.402204175673421 WARN: alpha-A1 HOMO 0.00960666559810019 > system LUMO -0.402204175673421 WARN: alpha-B1 HOMO -0.402204175673421 > system LUMO -0.402204175673421 WARN: beta-A1 LUMO 0.00960666559810019 < system HOMO 0.00960666559810019 WARN: HOMO -0.0331170239886183 >= LUMO -0.317640540015863 WARN: alpha-A1 HOMO -0.0331170239886183 > system LUMO -0.317640540015863 WARN: HOMO -0.0405528836413853 >= LUMO -0.358159237314037 WARN: alpha-A1 HOMO -0.0405528836413853 > system LUMO -0.358159237314037 WARN: HOMO -0.0377311299595915 >= LUMO -0.353196723402985 WARN: alpha-A1 HOMO -0.0377311299595915 > system LUMO -0.353196723402985 WARN: HOMO -0.0380399599628807 >= LUMO -0.353189244557367 WARN: alpha-A1 HOMO -0.0380399599628807 > system LUMO -0.353189244557367 WARN: HOMO -0.0380254811043523 >= LUMO -0.353206734680393 WARN: alpha-A1 HOMO -0.0380254811043523 > system LUMO -0.353206734680393 WARN: HOMO -0.0380259995448646 >= LUMO -0.353206261452319 WARN: alpha-A1 HOMO -0.0380259995448646 > system LUMO -0.353206261452319 WARN: HOMO -0.0380259900087221 >= LUMO -0.353206229367644 WARN: alpha-A1 HOMO -0.0380259900087221 > system LUMO -0.353206229367644 .WARN: HOMO 0.123994959437259 >= LUMO -0.474582388935664 WARN: alpha-A1 HOMO 0.123994959437259 > system LUMO -0.474582388935664 WARN: alpha-B1 HOMO -0.474582388935664 > system LUMO -0.474582388935664 WARN: beta-A1 LUMO 0.123994959437259 < system HOMO 0.123994959437259 . pyscf/tools/test/test_cubegen.py ...output file: /dev/null . pyscf/tools/test/test_fcidump.py ..Parsing /tmp/tmpabdtvjb0 Parsing /tmp/tmp2efn49xn .Overwritten attributes get_ovlp get_hcore of Parsing /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscftmpdir/tmpmcthxehx 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-2.14.0-build/pyscf-2.14.0/pyscftmpdir/tmpy6krvvds . pyscf/tools/test/test_finite_diff.py ..converged SCF energy = -1.06610864931794 --------------- RHF gradients --------------- x y z 0 H 0.0000000000 0.0000000000 -0.1485715746 1 H 0.0000000000 0.0000000000 0.1485715746 ---------------------------------------------- WARN: conv_tol 0.001 with displacement 0.005 might be insufficinet WARN: Mole.unit (angstrom) is changed to Bohr converged SCF energy = -1.06610766655876 ..... 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 He ECP def2-svp not found for H Dipole moment(X, Y, Z, Debye): 0.00000, -0.00000, -1.08948 . pyscf/x2c/test/test_tdscf.py WARN: HOMO -0.0573070261354 == LUMO -0.05730702612 WARN: HOMO -0.0330089758276 == LUMO -0.0330089758123 output file: /dev/null ...WARN: HOMO -0.117750477559 == LUMO -0.117750477543 ... pyscf/x2c/test/test_x2c.py output file: /dev/null .converged SCF energy = -37.6494036946323 converged SCF energy = -37.6494036946393 = 1.3333333 2S+1 = 2.5166115 Dipole moment(X, Y, Z, Debye): 0.00000, -0.00000, -0.00000 Dipole moment(X, Y, Z, Debye): 0.00000, 0.00000, -0.00000 .converged SCF energy = -37.6992488316043 = 2.0032171 2S+1 = 3.002144 converged SCF energy = -37.6992488316119 = 2.0032171 2S+1 = 3.002144 converged SCF energy = -267.396999935609 = 0.17305933 2S+1 = 1.3008602 converged SCF energy = -267.39699993195 = 0.17305933 2S+1 = 1.3008602 .converged SCF energy = -37.8217455762603 converged SCF energy = -37.8217455762681 = 1.3333333 2S+1 = 2.5166115 Dipole moment(X, Y, Z, Debye): 0.00000, -0.00000, -0.00000 Dipole moment(X, Y, Z, Debye): 0.00000, -0.00000, -0.00000 converged SCF energy = -266.68812805273 converged SCF energy = -266.68812804905 ....... WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. WARN: Destination object of to_hf/to_ks method is not an X2C object. Convert dst to X2C object. ... pyscf/x2c/test/test_x2c_grad.py .... pyscf/x2c/test/test_x2c_hess.py ...... =============================== warnings summary =============================== pyscf/mp/mp2f12_slow.py:34 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/mp/mp2f12_slow.py:34: UserWarning: Module MP2-F12 is under testing warnings.warn('Module MP2-F12 is under testing') pyscf/solvent/ddpcm.py:37 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/solvent/ddpcm.py:37: UserWarning: Module ddPCM is under testing warnings.warn('Module ddPCM is under testing') pyscf/df/test/test_addons.py::KnownValues::test_default_auxbasis pyscf/gto/test/test_mole.py::KnownValues::test_format_basis pyscf/pbc/mp/test/test_scs.py::KnownValues::test_kmp2 pyscf/pbc/mp/test/test_scs.py::KnownValues::test_ksymm pyscf/pbc/mp/test/test_scs.py::KnownValues::test_mp2 pyscf/pbc/scf/test/test_addons.py::KnownValues::test_kuhf_smearing1 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:729: 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/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-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: 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_casscf_grad /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.RHF.density_fit is deprecated and will be removed in a future release. Please use mol.RHF().density_fit instead. warnings.warn( pyscf/df/test/test_df_grad.py: 6 warnings pyscf/grad/test/test_lpdft.py: 2 warnings pyscf/grad/test/test_pdft_diatomic_gradients.py: 6 warnings pyscf/grad/test/test_rks.py: 1 warning pyscf/grad/test/test_uks.py: 1 warning pyscf/scf/test/test_diffuse_orbital.py: 1 warning pyscf/sgx/grad/test/test_rhf.py: 10 warnings pyscf/sgx/grad/test/test_rks.py: 6 warnings pyscf/sgx/grad/test/test_uhf.py: 6 warnings pyscf/sgx/grad/test/test_uks.py: 6 warnings pyscf/sgx/test/test_dm_screening.py: 6 warnings /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/df/grad/rhf.py:294: DeprecationWarning: Setting the shape on a NumPy array has been deprecated in NumPy 2.5. As an alternative, you can create a new view using np.reshape (with copy=False if needed). _vj.shape = (nset, 3, -1) pyscf/df/test/test_df_grad.py: 18 warnings pyscf/grad/test/test_lpdft.py: 6 warnings pyscf/grad/test/test_pdft_diatomic_gradients.py: 18 warnings pyscf/grad/test/test_rks.py: 3 warnings pyscf/grad/test/test_uks.py: 3 warnings pyscf/scf/test/test_diffuse_orbital.py: 3 warnings pyscf/sgx/grad/test/test_rhf.py: 30 warnings pyscf/sgx/grad/test/test_rks.py: 18 warnings pyscf/sgx/grad/test/test_uhf.py: 18 warnings pyscf/sgx/grad/test/test_uks.py: 18 warnings pyscf/sgx/test/test_dm_screening.py: 18 warnings /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/df/grad/rhf.py:300: DeprecationWarning: Setting the shape on a NumPy array has been deprecated in NumPy 2.5. As an alternative, you can create a new view using np.reshape (with copy=False if needed). _int3c.shape = (p1 - p0, -1) pyscf/df/test/test_df_grad.py::KnownValues::test_uhf_grad pyscf/tdscf/test/test_tduhf.py::KnownValues::test_symmetry_init_guess /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.UHF.run is deprecated and will be removed in a future release. Please use mol.UHF().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 pyscf/df/test/test_df_hessian.py::KnownValues::test_uks_lda_hess /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: 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-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: 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-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: 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-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: 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_h2o.py: 1 warning pyscf/lo/test/test_orth.py: 1 warning pyscf/pbc/scf/test/test_hf.py: 3 warnings pyscf/scf/test/test_dhf.py: 2 warnings pyscf/scf/test/test_ghf.py: 3 warnings pyscf/scf/test/test_h2o.py: 4 warnings pyscf/scf/test/test_he.py: 2 warnings pyscf/scf/test/test_rhf.py: 11 warnings pyscf/scf/test/test_uhf.py: 6 warnings /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/misc.py:725: DeprecationWarning: remove_linear_dep_ is deprecated and will be removed in a future release. Linear dependency handling is now built into the SCF procedure by default. Linear dependency removal can be controlled using the following settings: pyscf.scf.hf.remove_overlap_zero_eigenvalue = True pyscf.scf.hf.overlap_zero_eigenvalue_threshold = 1e-6 return fn(self, *args, **kwargs) pyscf/dft/test/test_numint.py::KnownValues::test_eval_mat /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/fci/direct_nosym.py:207: 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/gto/test/test_basis_parser.py::KnownValues::test_basis_load /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:688: 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_basis_parser.py::KnownValues::test_parse_ecp /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:788: UserWarning: The ECP input does not explicitly match the element Cl. It is stilled parsed and assigned to {symb} without enforcing element matching. If you want to enforce a strict match between the ECP input and elements, set gto_basis_enforce_element_match = True in ~/.pyscf_conf.py warnings.warn( pyscf/gto/test/test_basis_parser.py::KnownValues::test_parse_gth_basis pyscf/scf/test/test_diffuse_orbital.py::KnownValues::test_rhf /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:613: UserWarning: The basis set string does not explicitly match the element Li. It is stilled parsed and assigned to Li without enforcing element matching. If you want to enforce a strict match between the basis set and elements, set gto_basis_enforce_element_match = True in ~/.pyscf_conf.py warnings.warn( pyscf/gto/test/test_basis_parser.py::KnownValues::test_parse_gth_pp /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:833: UserWarning: The pseudo string does not explicitly match the element N. It is stilled parsed and assigned to {symb} without enforcing element matching. If you want to enforce a strict match between the ECP input and elements, set gto_basis_enforce_element_match = True in ~/.pyscf_conf.py 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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/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-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:528: 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_mole.py::KnownValues::test_format_basis pyscf/scf/test/test_diffuse_orbital.py::KnownValues::test_rhf /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:613: UserWarning: The basis set string does not explicitly match the element H. It is stilled parsed and assigned to H without enforcing element matching. If you want to enforce a strict match between the basis set and elements, set gto_basis_enforce_element_match = True in ~/.pyscf_conf.py warnings.warn( pyscf/gto/test/test_mole.py::KnownValues::test_input_ecp /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:763: UserWarning: ECP 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_moleintor.py::KnownValues::test_unknonw /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/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/lib/test/test_linalg_helper.py::KnownValues::test_eig2 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/lib/linalg_helper.py:925: 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-2.14.0-build/pyscf-2.14.0/pyscf/pbc/gto/cell.py:1864: 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/test/test_cell.py::KnownValues::test_eval_gto1 /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/basis/__init__.py:613: UserWarning: The basis set string does not explicitly match the element He. It is stilled parsed and assigned to He without enforcing element matching. If you want to enforce a strict match between the basis set and elements, set gto_basis_enforce_element_match = True in ~/.pyscf_conf.py warnings.warn( pyscf/pbc/gto/test/test_rcut.py::KnownValues::test_lattice_Ls_low_dim /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/pbc/gto/cell.py:1402: 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/scf/test/test_pbc_scf_diffuse_orbital.py::KnownValues::test_krks pyscf/pbc/scf/test/test_pbc_scf_diffuse_orbital.py::KnownValues::test_kuks /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/scf/hf.py:1400: RuntimeWarning: invalid value encountered in divide phase /= numpy.abs(phase) pyscf/pbc/symm/test/test_basis.py::KnownValues::test_C2h_symorb /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/pbc/gto/cell.py:1402: 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-2.14.0-build/pyscf-2.14.0/pyscf/pbc/gto/cell.py:1402: 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-2.14.0-build/pyscf-2.14.0/pyscf/pbc/tools/pbc.py:296: 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/scf/test/test_addons.py::KnownValues::test_remove_lindep /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/scf/test/test_addons.py:411: DeprecationWarning: remove_linear_dep_ is deprecated and will be removed in a future release. Linear dependency handling is now built into the SCF procedure by default. Linear dependency removal can be controlled using the following settings: pyscf.scf.hf.remove_overlap_zero_eigenvalue = True pyscf.scf.hf.overlap_zero_eigenvalue_threshold = 1e-6 mf = addons.remove_linear_dep_(scf.RHF(mol), threshold=1e-8, pyscf/sgx/grad/test/test_rks.py::KnownValues::test_finite_diff_grad pyscf/sgx/grad/test/test_uks.py::KnownValues::test_finite_diff_grad /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/df/df_jk.py:483: LinAlgWarning: An ill-conditioned matrix detected: slice 0 has rcond = 2.1388405353571527e-23. rho = scipy.linalg.solve(opt.j2c, jaux.T) pyscf/sgx/grad/test/test_rks.py::KnownValues::test_finite_diff_grad pyscf/sgx/grad/test/test_uks.py::KnownValues::test_finite_diff_grad /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/df/df_jk.py:483: LinAlgWarning: An ill-conditioned matrix detected: slice 0 has rcond = 9.589373240168062e-25. rho = scipy.linalg.solve(opt.j2c, jaux.T) pyscf/sgx/grad/test/test_rks.py::KnownValues::test_finite_diff_grad pyscf/sgx/grad/test/test_uks.py::KnownValues::test_finite_diff_grad /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/df/df_jk.py:483: LinAlgWarning: An ill-conditioned matrix detected: slice 0 has rcond = 5.476297256199476e-24. rho = scipy.linalg.solve(opt.j2c, jaux.T) pyscf/x2c/test/test_x2c.py::KnownValues::test_to_ks /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.RHF.sfx2c1e is deprecated and will be removed in a future release. Please use mol.RHF().sfx2c1e instead. warnings.warn( pyscf/x2c/test/test_x2c.py::KnownValues::test_to_ks /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.UHF.sfx2c1e is deprecated and will be removed in a future release. Please use mol.UHF().sfx2c1e instead. warnings.warn( pyscf/x2c/test/test_x2c.py::KnownValues::test_to_ks /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.RKS.sfx2c1e is deprecated and will be removed in a future release. Please use mol.RKS().sfx2c1e instead. warnings.warn( pyscf/x2c/test/test_x2c.py::KnownValues::test_to_ks /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/pyscf/gto/mole.py:4397: DeprecationWarning: The API mol.UKS.sfx2c1e is deprecated and will be removed in a future release. Please use mol.UKS().sfx2c1e instead. warnings.warn( -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html = 3262 passed, 62 skipped, 284 deselected, 311 warnings in 2759.29s (0:45:59) == There are 0 leftover temporary files + RPM_EC=0 ++ jobs -p + exit 0 Processing files: python3-pyscf-2.14.0-2.fc46.x86_64 Executing(%doc): /bin/sh -e /var/tmp/rpm-tmp.KIeOLB + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-build + cd pyscf-2.14.0 + DOCDIR=/builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export DOCDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/CHANGELOG /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/CONTRIBUTING.md /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/FEATURES /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/NOTICE /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/README.md /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/doc/python3-pyscf + RPM_EC=0 ++ jobs -p + exit 0 Executing(%license): /bin/sh -e /var/tmp/rpm-tmp.Vf0HEV + umask 022 + cd /builddir/build/BUILD/python-pyscf-2.14.0-build + cd pyscf-2.14.0 + LICENSEDIR=/builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/licenses/python3-pyscf + export LC_ALL=C.UTF-8 + LC_ALL=C.UTF-8 + export LICENSEDIR + /usr/bin/mkdir -p /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/licenses/python3-pyscf + cp -pr /builddir/build/BUILD/python-pyscf-2.14.0-build/pyscf-2.14.0/LICENSE /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT/usr/share/licenses/python3-pyscf + RPM_EC=0 ++ jobs -p + exit 0 Provides: python-pyscf = 2.14.0-2.fc46 python3-pyscf = 2.14.0-2.fc46 python3-pyscf(x86-64) = 2.14.0-2.fc46 python3.15-pyscf = 2.14.0-2.fc46 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PartialHardlinkSets) <= 4.0.4-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Requires: libc.so.6()(64bit) libc.so.6(GLIBC_2.14)(64bit) libc.so.6(GLIBC_2.2.5)(64bit) libc.so.6(GLIBC_2.3.4)(64bit) libc.so.6(GLIBC_2.4)(64bit) libc.so.6(GLIBC_ABI_DT_RELR)(64bit) libcint.so.6()(64bit) libflexiblas.so.3()(64bit) libgcc_s.so.1()(64bit) libgcc_s.so.1(GCC_3.3.1)(64bit) libgomp.so.1()(64bit) libgomp.so.1(GOMP_1.0)(64bit) libgomp.so.1(GOMP_4.0)(64bit) libgomp.so.1(GOMP_4.5)(64bit) libgomp.so.1(OMP_1.0)(64bit) libxc.so.15()(64bit) libxcfun.so.2()(64bit) python(abi) = 3.15 rtld(GNU_HASH) Processing files: python-pyscf-debugsource-2.14.0-2.fc46.x86_64 Provides: python-pyscf-debugsource = 2.14.0-2.fc46 python-pyscf-debugsource(x86-64) = 2.14.0-2.fc46 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Processing files: python3-pyscf-debuginfo-2.14.0-2.fc46.x86_64 Provides: debuginfo(build-id) = 00aefe36d01aebc06d7702a1bf4ff7b9c5367340 debuginfo(build-id) = 06f110f96522f9cc37aab14859d78d5eb9e4a7a6 debuginfo(build-id) = 0e3914024d6ccade5fb76291256af61f181ae461 debuginfo(build-id) = 27069be32cc224a561610d650085988ba27745c5 debuginfo(build-id) = 3a2c4a9b3c24e1b6e8fa72f1a0e0db4a638859dc debuginfo(build-id) = 3bc199c1057b8941fdf8d86b2c987899bbaec175 debuginfo(build-id) = 3f576e0a090eaae169205e9ce83808956eb9e5a0 debuginfo(build-id) = 50caf99867249b80f6995b831cee4453099d69c1 debuginfo(build-id) = 62f54af4b694916191ec9662354cac6dd3f183de debuginfo(build-id) = 7940e827ea9d5d43e0fa4652bfaa7a9c2e3d9f8a debuginfo(build-id) = 9a53e7349fa0b997008f8897285abd6dbf14dce6 debuginfo(build-id) = a3960ffcee163d9f5b1a835bcb9814dfa5cbd105 debuginfo(build-id) = a68c94141e8b8e5a7f6f8ea24b6d5d79d5af5a33 debuginfo(build-id) = b11678b6bd77268706e1d372d0164c8318b40701 debuginfo(build-id) = c9d13ab4e4d9816751767d24dd25d37ce174ad26 debuginfo(build-id) = eed45af7d79b5ddd439834fb31f4be91d9701cb5 libagf2.so-2.14.0-2.fc46.x86_64.debug()(64bit) libao2mo.so-2.14.0-2.fc46.x86_64.debug()(64bit) libcc.so-2.14.0-2.fc46.x86_64.debug()(64bit) libccsdt.so-2.14.0-2.fc46.x86_64.debug()(64bit) libcgto.so-2.14.0-2.fc46.x86_64.debug()(64bit) libcvhf.so-2.14.0-2.fc46.x86_64.debug()(64bit) libdft.so-2.14.0-2.fc46.x86_64.debug()(64bit) libfci.so-2.14.0-2.fc46.x86_64.debug()(64bit) libmcscf.so-2.14.0-2.fc46.x86_64.debug()(64bit) libmp.so-2.14.0-2.fc46.x86_64.debug()(64bit) libnp_helper.so-2.14.0-2.fc46.x86_64.debug()(64bit) libpbc.so-2.14.0-2.fc46.x86_64.debug()(64bit) libpdft.so-2.14.0-2.fc46.x86_64.debug()(64bit) libri.so-2.14.0-2.fc46.x86_64.debug()(64bit) libxc_itrf.so-2.14.0-2.fc46.x86_64.debug()(64bit) libxcfun_itrf.so-2.14.0-2.fc46.x86_64.debug()(64bit) python-pyscf-debuginfo = 2.14.0-2.fc46 python3-pyscf-debuginfo = 2.14.0-2.fc46 python3-pyscf-debuginfo(x86-64) = 2.14.0-2.fc46 python3.15-pyscf-debuginfo = 2.14.0-2.fc46 Requires(rpmlib): rpmlib(CompressedFileNames) <= 3.0.4-1 rpmlib(FileDigests) <= 4.6.0-1 rpmlib(PayloadFilesHavePrefix) <= 4.0-1 Recommends: python-pyscf-debugsource(x86-64) = 2.14.0-2.fc46 Checking for unpackaged file(s): /usr/lib/rpm/check-files /builddir/build/BUILD/python-pyscf-2.14.0-build/BUILDROOT Wrote: /builddir/build/RPMS/python-pyscf-debugsource-2.14.0-2.fc46.x86_64.rpm Wrote: /builddir/build/RPMS/python3-pyscf-debuginfo-2.14.0-2.fc46.x86_64.rpm Wrote: /builddir/build/RPMS/python3-pyscf-2.14.0-2.fc46.x86_64.rpm Finish: rpmbuild python-pyscf-2.14.0-2.fc46.src.rpm Finish: build phase for python-pyscf-2.14.0-2.fc46.src.rpm INFO: chroot_scan: 1 files copied to /var/lib/copr-rpmbuild/results/chroot_scan INFO: /var/lib/mock/fedora-rawhide-x86_64-1791979941.897653/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 INFO: Done(/var/lib/copr-rpmbuild/results/python-pyscf-2.14.0-2.fc46.src.rpm) Config(child) 47 minutes 52 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 Finish: run Running RPMResults tool Package info: { "packages": [ { "name": "python3-pyscf", "epoch": null, "version": "2.14.0", "release": "2.fc46", "arch": "x86_64" }, { "name": "python-pyscf-debugsource", "epoch": null, "version": "2.14.0", "release": "2.fc46", "arch": "x86_64" }, { "name": "python3-pyscf-debuginfo", "epoch": null, "version": "2.14.0", "release": "2.fc46", "arch": "x86_64" }, { "name": "python-pyscf", "epoch": null, "version": "2.14.0", "release": "2.fc46", "arch": "src" } ] } RPMResults finished