DOKK / manpages / debian 11 / libsc-doc / sc_TwoBodyMOIntsTransform_ijxy.3.en
sc::TwoBodyMOIntsTransform_ijxy(3) MPQC sc::TwoBodyMOIntsTransform_ijxy(3)

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

#include <transform_ijxy.h>

Inherits sc::TwoBodyMOIntsTransform.


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 throw (ProgrammingError)
Check symmetry of transformed integrals.

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

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.

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Sun Oct 4 2020 Version 2.3.1