sc::twobodymointstransform_ijxy(3)
NAME
sc::TwoBodyMOIntsTransform_ijxy - TwoBodyMOIntsTransform_ijxy computes
(ij|xy) integrals using parallel integrals-direct AO->MO
transformation.
SYNOPSIS
#include <transform_ijxy.h> Inherits sc::TwoBodyMOIntsTransform. Public Member Functions 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.
Detailed Description
TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel
integrals-direct AO->MO transformation.
Member Function Documentation
- void sc::TwoBodyMOIntsTransform_ijxy::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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