integrals_2el_layer.cc File Reference

#include <stdlib.h>
#include <math.h>
#include "integrals_2el_layer.h"
#include "integrals_2el.h"
#include "integrals_2el_boxed.h"
#include "integrals_2el_coulomb.h"
#include "integrals_2el_exchange.h"
#include "utilities.h"
#include "output.h"
#include "memorymanag.h"
#include "densityfitting.h"

Functions
int	compute_2e_matrix_list_difden (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params)
int	compute_2e_matrix_list (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real **resultList, ergo_real **densList, int noOfMatrices, const JK::Params &J_K_params)
int	compute_2e_matrix_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
int	compute_2e_matrices_exchange (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, int noOfMatrices, ergo_real **K_list, ergo_real **D_list, ergo_real threshold)
int	compute_2e_matrix_coulomb (const BasisInfoStruct &basisInfo, const BasisInfoStruct &basisInfoDensFit, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params, DensfitData *df_data)

Variables
static ergo_real *	difdenSavedDensityMatrix = NULL
static ergo_real *	difdenSavedResultFockMatrix = NULL
static int	difdensCount = 0

Function Documentation

int compute_2e_matrices_exchange	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		int	noOfMatrices,
		ergo_real **	K_list,
		ergo_real **	D_list,
		ergo_real	threshold
	)

References do_output(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.

int compute_2e_matrix_coulomb	(	const BasisInfoStruct &	basisInfo,
		const BasisInfoStruct &	basisInfoDensFit,
		const IntegralInfo &	integralInfo,
		ergo_real *	J,
		ergo_real *	dens,
		const JK::Params &	J_K_params,
		DensfitData *	df_data
	)

References compute_J_by_boxes(), densfit_compute_c_vector(), densfit_compute_gamma(), densfit_compute_J(), do_output(), ergo_free(), ergo_new, LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, and JK::Params::use_densfit_for_J.

Referenced by get_2e_matrix_and_energy_sparse().

int compute_2e_matrix_exchange	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		ergo_real *	K,
		ergo_real *	dens,
		ergo_real	threshold
	)

References do_output(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.

Referenced by get_2e_matrix_and_energy_sparse().

int compute_2e_matrix_list	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		ergo_real **	resultList,
		ergo_real **	densList,
		int	noOfMatrices,
		const JK::Params &	J_K_params
	)

References JK::ExchWeights::alpha, compute_J_by_boxes(), compute_JK_single_box(), compute_K_by_boxes(), JK::ExchWeights::computeRangeSeparatedExchange, do_output(), ergo_free(), ergo_malloc(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, JK::Params::threshold_K, and JK::Params::use_fmm.

Referenced by compute_2e_matrix_list_difden(), and get_2e_matrix_and_energy_sparse().

int compute_2e_matrix_list_difden	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const JK::ExchWeights &	CAM_params,
		ergo_real **	resultList,
		ergo_real **	densList,
		int	noOfMatrices,
		const JK::Params &	J_K_params
	)

References compute_2e_matrix_list(), difdenSavedDensityMatrix, difdenSavedResultFockMatrix, difdensCount, do_output(), ergo_free(), ergo_malloc(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, JK::Params::threshold_J, and JK::Params::threshold_K.

Referenced by get_2e_matrix_and_energy_sparse().

Variable Documentation

ergo_real* difdenSavedDensityMatrix = NULL

static

Referenced by compute_2e_matrix_list_difden().

ergo_real* difdenSavedResultFockMatrix = NULL

static

Referenced by compute_2e_matrix_list_difden().

int difdensCount = 0

static

Referenced by compute_2e_matrix_list_difden().