NAME
sc::TwoBodyMOIntsTransform_ikjy - TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
SYNOPSIS
#include <transform_ikjy.h>
Inherits sc::TwoBodyMOIntsTransform.
Public Member Functions
TwoBodyMOIntsTransform_ikjy (StateIn &)
TwoBodyMOIntsTransform_ikjy (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< MOIndexSpace > &space1, const Ref< MOIndexSpace > &space2, const Ref< MOIndexSpace > &space3, const Ref< MOIndexSpace > &space4)
void save_data_state (StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. std::string type () const
Implementation of TwoBodyMOIntsTransform::type() const size_t memgrp_blksize () const
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp. void compute ()
Computes transformed integrals. void check_int_symm (double threshold=TwoBodyMOIntsTransform::zero_integral) const noexcept(false)
Check symmetry of transformed integrals.
Additional Inherited Members
Detailed Description
TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
Member Function Documentation
void sc::TwoBodyMOIntsTransform_ikjy::check_int_symm (double threshold = TwoBodyMOIntsTransform::zero_integral) const [virtual], [noexcept]
Check symmetry of transformed integrals.
Implements sc::TwoBodyMOIntsTransform.
void sc::TwoBodyMOIntsTransform_ikjy::compute () [virtual]
Computes transformed integrals.
Implements sc::TwoBodyMOIntsTransform.
const size_t sc::TwoBodyMOIntsTransform_ikjy::memgrp_blksize () const [virtual]
Returns the number of bytes allocated for each ij-block of integrals of one type in MemoryGrp.
Implements sc::TwoBodyMOIntsTransform.
void sc::TwoBodyMOIntsTransform_ikjy::save_data_state (StateOut &) [virtual]
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
std::string sc::TwoBodyMOIntsTransform_ikjy::type () const [inline], [virtual]
Implementation of TwoBodyMOIntsTransform::type()
Implements sc::TwoBodyMOIntsTransform.
Author
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