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