Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS. More...

#include <sort.h>

Public Member Functions
	CCSort (SharedWavefunction ref_wfn, SortAlgorithm algorithm)

	~CCSort ()

Private Member Functions
void	init ()

void	cleanup ()

void	build_integrals_out_of_core ()

void	frozen_core_energy_out_of_core ()

void	sort_integrals_out_of_core (int first_irrep, int last_irrep, MatrixBlks &to_be_processed)

void	form_fock_one_out_of_core (MatrixBlks &to_be_processed)

void	form_fock_out_of_core (CCMatrix *Matrix, int h)

void	form_two_electron_integrals_out_of_core (CCMatrix *Matrix, int h)

double	add_fock_two_out_of_core (int p, int q, int k, bool exchange)

void	setup_out_of_core_list (MatMapIt &mat_it, int &mat_irrep, MatMapIt &mat_end, MatrixBlks &to_be_processed)

void	dump_integrals_to_disk (MatrixBlks &to_be_processed)

void	build_integrals_mrpt2 (IntegralTransform *ints)

void	frozen_core_energy_mrpt2 ()

void	allocate_and_sort_integrals_mrpt2 ()

void	allocate_amplitudes_mrpt2 ()

void	form_two_electron_integrals_mrpt2 (MatrixMap::iterator &iter)

void	form_fock_mrpt2 (MatrixMap::iterator &iter)

double	add_fock_two_mrpt2 (int p, int q, int k, bool exchange)

Private Attributes
double	fraction_of_memory_for_sorting

int	nfzc

double	efzc

int *	frozen_core

Detailed Description

Grabs the MO integrals from CCTransform and fills the CCMatrix objects in CCBLAS.

Constructor & Destructor Documentation

psi::psimrcc::CCSort::CCSort	(	SharedWavefunction	ref_wfn,
		SortAlgorithm	algorithm
	)

psi::psimrcc::CCSort::~CCSort ( )

Member Function Documentation

double psi::psimrcc::CCSort::add_fock_two_mrpt2	(	int	p,
		int	q,
		int	k,
		bool	exchange
	)

private

double psi::psimrcc::CCSort::add_fock_two_out_of_core	(	int	p,
		int	q,
		int	k,
		bool	exchange
	)

private

void psi::psimrcc::CCSort::allocate_amplitudes_mrpt2 ( )

private

void psi::psimrcc::CCSort::allocate_and_sort_integrals_mrpt2 ( )

private

void psi::psimrcc::CCSort::build_integrals_mrpt2 ( IntegralTransform * ints )

private

void psi::psimrcc::CCSort::build_integrals_out_of_core ( )

private

Builds the integral matrices on disk using an out-of-core algorithm

void psi::psimrcc::CCSort::cleanup ( void )

private

Clean the CCSort class

void psi::psimrcc::CCSort::dump_integrals_to_disk ( MatrixBlks & to_be_processed )

private

Dump (write + free memory) the two electron integral matrix blocks contained in the list to_be_processed

Parameters

to_be_processed

void psi::psimrcc::CCSort::form_fock_mrpt2 ( MatrixMap::iterator & iter )

private

void psi::psimrcc::CCSort::form_fock_one_out_of_core ( MatrixBlks & to_be_processed )

private

void psi::psimrcc::CCSort::form_fock_out_of_core	(	CCMatrix *	Matrix,
		int	h
	)

private

void psi::psimrcc::CCSort::form_two_electron_integrals_mrpt2 ( MatrixMap::iterator & iter )

private

void psi::psimrcc::CCSort::form_two_electron_integrals_out_of_core	(	CCMatrix *	Matrix,
		int	h
	)

private

void psi::psimrcc::CCSort::frozen_core_energy_mrpt2 ( )

private

void psi::psimrcc::CCSort::frozen_core_energy_out_of_core ( )

private

void psi::psimrcc::CCSort::init ( )

private

Initialize the CCSort class

void psi::psimrcc::CCSort::setup_out_of_core_list	(	MatMapIt &	mat_it,
		int &	mat_irrep,
		MatMapIt &	mat_end,
		MatrixBlks &	to_be_processed
	)

private

void psi::psimrcc::CCSort::sort_integrals_out_of_core	(	int	first_irrep,
		int	last_irrep,
		MatrixBlks &	to_be_processed
	)

private

Member Data Documentation

double psi::psimrcc::CCSort::efzc

private

double psi::psimrcc::CCSort::fraction_of_memory_for_sorting

private

int* psi::psimrcc::CCSort::frozen_core

private

int psi::psimrcc::CCSort::nfzc

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