sc_TwoBodyMOIntsTransform_ikjy (3) - Linux Manuals

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 throw (ProgrammingError)
Check symmetry of transformed integrals.

Detailed Description

TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.

Member Function Documentation

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::TwoBodyMOIntsTransform.

Author

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