TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation. More...
#include <transform_ikjy.h>
Inheritance diagram for sc::TwoBodyMOIntsTransform_ikjy:
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.
The documentation for this class was generated from the following file: