sc::TwoBodyMOIntsTransform_iRjS Class Reference

TwoBodyMOIntsTransform_iRjS computes (iR|jS), or <ij|RS> integrals, where R and S are atomic orbitals, using parallel integral-direct AO->MO transformation. More...

#include <chemistry/qc/mbptr12/transform_iRjS.h>

Inheritance diagram for sc::TwoBodyMOIntsTransform_iRjS:

[legend]

List of all members.

Public Member Functions
	TwoBodyMOIntsTransform_iRjS (StateIn &)
	TwoBodyMOIntsTransform_iRjS (const std::string &name, const Ref< MOIntsTransformFactory > &factory, const Ref< TwoBodyIntDescr > &tbintdescr, const Ref< OrbitalSpace > &space1, const Ref< OrbitalSpace > &space2, const Ref< OrbitalSpace > &space3, const Ref< OrbitalSpace > &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) throw (ProgrammingError)
	Check symmetry of transformed integrals.

---

Detailed Description

TwoBodyMOIntsTransform_iRjS computes (iR|jS), or <ij|RS> integrals, where R and S are atomic orbitals, using parallel integral-direct AO->MO transformation.

---

Member Function Documentation

void sc::TwoBodyMOIntsTransform_iRjS::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:

• src/lib/chemistry/qc/mbptr12/transform_iRjS.h