sc::TwoBodyMOIntsTransform_ijxy

NAME

sc::TwoBodyMOIntsTransform_ijxy - TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.

SYNOPSIS

#include <transform_ijxy.h>

Inherits sc::TwoBodyMOIntsTransform.

Public Member Functions

TwoBodyMOIntsTransform_ijxy (StateIn &)
TwoBodyMOIntsTransform_ijxy (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_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.

Member Function Documentation

void sc::TwoBodyMOIntsTransform_ijxy::check_int_symm (double threshold =TwoBodyMOIntsTransform::zero_integral) const [virtual], [noexcept]

Check symmetry of transformed integrals.

Implements sc::TwoBodyMOIntsTransform.

void sc::TwoBodyMOIntsTransform_ijxy::compute () [virtual]

Computes transformed integrals.

Implements sc::TwoBodyMOIntsTransform.

const size_t sc::TwoBodyMOIntsTransform_ijxy::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_ijxy::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_ijxy::type () const [inline],[virtual]

Implementation of TwoBodyMOIntsTransform::type()

Implements sc::TwoBodyMOIntsTransform.

Author

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