psi::psimrcc::CCTransform Class Reference

#include <transform.h>

List of all members.

Public Member Functions
void	print ()
void	presort_integrals ()
void	read_oei_from_transqt ()
void	read_integrals_from_transqt ()
void	read_integrals_mrpt2 ()
int	read_tei_mo_integrals_block (int first_irrep)
void	free_tei_mo_integrals_block (int first_irrep, int last_irrep)
void	free_memory ()
void	transform_tei_integrals ()
double	oei (int p, int q)
double	tei (int p, int q, int r, int s)
double	tei_block (int p, int q, int r, int s)
double	tei_mrpt2 (int p, int q, int r, int s)

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Detailed Description

Author:

Francesco A. Evangelista and Andrew C. Simmonett <frank@ccc.uga.edu>

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Member Function Documentation

void psi::psimrcc::CCTransform::presort_integrals

(

)

Reads and IWL buffer and sorts the two-electron integrals (pq|rs) as p >= q, r >= s, and pq >= rs. Each symmetry block (determined by pq or rs) is stored in a separate file. This routine makes psimrcc compatible with transqt and transqt2.

int psi::psimrcc::CCTransform::read_tei_mo_integrals_block

(

int

first_irrep

)

Read at least one block of the two electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in the packed array tei_mo

void psi::psimrcc::CCTransform::free_tei_mo_integrals_block	(	int	first_irrep,
		int	last_irrep
	)

Free the blocks included in the first_irrep->last_irrep range

void psi::psimrcc::CCTransform::free_memory

(

)

Free all the memory allocated by CCTransform

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The documentation for this class was generated from the following files:

• psimrcc/transform.h
• bin/psimrcc/transform.cc
• transform_block.cc
• transform_mrpt2.cc
• transform_presort.cc
• transform_read_so.cc