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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Version 2.3.1 11 May 201sc::TwoBodyMOIntsTransform_ikjy(3)