#include <transform.h>

Public Member Functions
	CCTransform ()

	~CCTransform ()

void	print ()

void	presort_integrals ()

void	read_oei_from_transqt ()

void	read_integrals_from_transqt ()

void	read_integrals_mrpt2 (IntegralTransform *ints)

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)

Private Member Functions
void	read_mo_integrals ()

void	read_so_integrals ()

void	read_oei_so_integrals ()

void	read_oei_mo_integrals ()

void	read_oei_mo_integrals_mrpt2 ()

void	read_tei_so_integrals ()

void	read_tei_mo_integrals ()

void	read_tei_mo_integrals_mrpt2 (IntegralTransform *ints)

void	transform_oei_so_integrals ()

void	transform_tei_so_integrals ()

void	allocate_oei_so ()

void	allocate_oei_mo ()

void	free_oei_mo ()

void	free_oei_so ()

void	allocate_tei_so ()

void	allocate_tei_mo ()

void	allocate_tei_half_transformed ()

void	free_tei_mo ()

void	free_tei_so ()

void	free_tei_half_transformed ()

int	allocate_tei_mo_block (int first_irrep)

void	presort_blocks (int first_irrep, int last_irrep)

Private Attributes
size_t *	ioff

double **	s_so

double **	oei_mo

double **	oei_so

double **	tei_so

double ***	tei_half_transformed

double **	tei_mo

CCIndex *	oei_so_indexing

CCIndex *	tei_so_indexing

CCIndex *	tei_mo_indexing

int	first_irrep_in_core

int	last_irrep_in_core

std::map< size_t, double >	integral_map

double	fraction_of_memory_for_presorting

Detailed Description

Author: Francesco A. Evangelista and Andrew C. Simmonett frank.nosp@m.@ccc.nosp@m..uga..nosp@m.edu

Constructor & Destructor Documentation

psi::psimrcc::CCTransform::CCTransform ( )

psi::psimrcc::CCTransform::~CCTransform ( )

Member Function Documentation

void psi::psimrcc::CCTransform::allocate_oei_mo ( )

private

Allocate the oei_mo array

void psi::psimrcc::CCTransform::allocate_oei_so ( )

private

Allocate the oei_so array

void psi::psimrcc::CCTransform::allocate_tei_half_transformed ( )

private

void psi::psimrcc::CCTransform::allocate_tei_mo ( )

private

Allocate the tei_mo array and exit(EXIT_FAILURE) if there is not enough space

int psi::psimrcc::CCTransform::allocate_tei_mo_block ( int first_irrep )

private

Allocate as many blocks of the tei_mo array and exit(EXIT_FAILURE) if there is not enough space

void psi::psimrcc::CCTransform::allocate_tei_so ( )

private

void psi::psimrcc::CCTransform::free_memory ( )

Free all the memory allocated by CCTransform

void psi::psimrcc::CCTransform::free_oei_mo ( )

private

Free the oei_mo array

void psi::psimrcc::CCTransform::free_oei_so ( )

private

Free the oei_so array

void psi::psimrcc::CCTransform::free_tei_half_transformed ( )

private

void psi::psimrcc::CCTransform::free_tei_mo ( )

private

Free the tei_mo array

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_tei_so ( )

private

double psi::psimrcc::CCTransform::oei	(	int	p,
		int	q
	)

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

private

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.

void psi::psimrcc::CCTransform::print ( )

void psi::psimrcc::CCTransform::read_integrals_from_transqt ( )

inline

void psi::psimrcc::CCTransform::read_integrals_mrpt2 ( IntegralTransform * ints )

void psi::psimrcc::CCTransform::read_mo_integrals ( )

private

void psi::psimrcc::CCTransform::read_oei_from_transqt ( )

inline

void psi::psimrcc::CCTransform::read_oei_mo_integrals ( )

private

Read the one electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in oei_mo

void psi::psimrcc::CCTransform::read_oei_mo_integrals_mrpt2 ( )

private

Read the one electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in oei_mo

void psi::psimrcc::CCTransform::read_oei_so_integrals ( )

private

void psi::psimrcc::CCTransform::read_so_integrals ( )

private

void psi::psimrcc::CCTransform::read_tei_mo_integrals ( )

private

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

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::read_tei_mo_integrals_mrpt2 ( IntegralTransform * ints )

private

Read 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::read_tei_so_integrals ( )

private

double psi::psimrcc::CCTransform::tei	(	int	p,
		int	q,
		int	r,
		int	s
	)

double psi::psimrcc::CCTransform::tei_block	(	int	p,
		int	q,
		int	r,
		int	s
	)

double psi::psimrcc::CCTransform::tei_mrpt2	(	int	p,
		int	q,
		int	r,
		int	s
	)

void psi::psimrcc::CCTransform::transform_oei_so_integrals ( )

private

psi::psimrcc::CCTransform::transform_tei_integrals ( )

void psi::psimrcc::CCTransform::transform_tei_so_integrals ( )

private

Member Data Documentation

int psi::psimrcc::CCTransform::first_irrep_in_core

private

double psi::psimrcc::CCTransform::fraction_of_memory_for_presorting

private

std::map<size_t,double> psi::psimrcc::CCTransform::integral_map

private

size_t* psi::psimrcc::CCTransform::ioff

private

int psi::psimrcc::CCTransform::last_irrep_in_core

private

double** psi::psimrcc::CCTransform::oei_mo

private

double** psi::psimrcc::CCTransform::oei_so

private

CCIndex* psi::psimrcc::CCTransform::oei_so_indexing

private

double** psi::psimrcc::CCTransform::s_so

private

double*** psi::psimrcc::CCTransform::tei_half_transformed

private

double** psi::psimrcc::CCTransform::tei_mo

private

CCIndex* psi::psimrcc::CCTransform::tei_mo_indexing

private

double** psi::psimrcc::CCTransform::tei_so

private

CCIndex* psi::psimrcc::CCTransform::tei_so_indexing

private

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

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Member Data Documentation