integrals_2el_layer.cc File Reference

Functions for computing dense Coulomb and HF exchange matrices. More...

#include <stdlib.h>
#include <math.h>
#include "integrals_2el_layer.h"
#include "integrals_2el.h"
#include "integrals_2el_boxed.h"
#include "integrals_2el_J.h"
#include "integrals_2el_K.h"
#include "utilities.h"
#include "output.h"
#include "memorymanag.h"

Functions
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_matrix_coulomb (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)

Detailed Description

Functions for computing dense Coulomb and HF exchange matrices.

Author

: Elias Rudberg responsible

Function Documentation

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

References compute_J_by_boxes(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and LOG_CAT_INFO.

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 compute_K_by_boxes_dense(), and JK::Params::threshold_K.

Referenced by get_2e_matrix_and_energy_sparse().