32#ifndef _chemistry_qc_mbptr12_transformijxy_h
33#define _chemistry_qc_mbptr12_transformijxy_h
36#include <util/ref/ref.h>
37#include <chemistry/qc/mbptr12/transform_tbint.h>
51 distsize_t compute_transform_dynamic_memory_(
int ni)
const;
64 std::string
type()
const {
return "ijxy"; }
This is thrown when a situations arises that should be impossible.
Definition scexception.h:87
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61
TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transfo...
Definition transform_ijxy.h:46
const size_t memgrp_blksize() const
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
void check_int_symm(double threshold=TwoBodyMOIntsTransform::zero_integral) const
Check symmetry of transformed integrals.
std::string type() const
Implementation of TwoBodyMOIntsTransform::type()
Definition transform_ijxy.h:64
void compute()
Computes transformed integrals.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO...
Definition transform_tbint.h:52
std::string name() const
Returns the name of the transform.
Definition transform_tbint.h:152
Ref< MOIndexSpace > space2() const
Returns MOIndexSpace object 2.
Ref< MOIndexSpace > space4() const
Returns MOIndexSpace object 4.
static constexpr const double zero_integral
By default, integrals smaller than zero_integral are considered zero.
Definition transform_tbint.h:70
Ref< MOIndexSpace > space3() const
Returns MOIndexSpace object 3.
Ref< MOIndexSpace > space1() const
Returns MOIndexSpace object 1.