sc::TwoBodyMOIntsTransform_ikjy(3) | MPQC | sc::TwoBodyMOIntsTransform_ikjy(3) |
sc::TwoBodyMOIntsTransform_ikjy - TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
#include <transform_ikjy.h>
Inherits sc::TwoBodyMOIntsTransform.
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.
TwoBodyMOIntsTransform_ikjy computes (ik|jy) 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 |