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sc::TwoBodyMOIntsTransform_ikjy(3) MPQC sc::TwoBodyMOIntsTransform_ikjy(3)

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.

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::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.

Author

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Sun Oct 4 2020 Version 2.3.1