integrals_2el_coulomb.h File Reference

#include "basisinfo.h"
#include "integrals_2el.h"
#include "basis_func_pair_list.h"

Go to the source code of this file.

Functions
int	compute_J_by_boxes (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
int	compute_J_by_boxes_nosymm (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
int	compute_J_by_boxes_linear (const BasisInfoStruct &basisInfo, const IntegralInfo *integralInfo, const JK::Params &J_K_params, const basis_func_index_pair_struct *basisFuncIndexPairList, int basisFuncIndexPairCount, const ergo_real *D_list, ergo_real *result_J_list, int noOfBasisFuncIndexPairs)
	Computes the Coulomb interaction.

---

Function Documentation

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

int compute_J_by_boxes_linear	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo *	integralInfo,
		const JK::Params &	J_K_params,
		const basis_func_index_pair_struct *	basisFuncIndexPairList,
		int	basisFuncIndexPairCount,
		const ergo_real *	D_list,
		ergo_real *	result_J_list,
		int	noOfBasisFuncIndexPairs
	)

Computes the Coulomb interaction.

Parameters:

	basisInfo
	integralInfo
	J_K_params	the evaluation parameters, thresholds and all.
	basisFuncIndexPairList
	basisFuncIndexPairCount	the length of basisFuncIndexPairList.
	D_list	basisFuncIndexPairCount elements, with indices matching basisFuncIndexPairList.
	result_J_list	preallocated list that will contain the results.
	noOfBasisFuncIndexPairs	the length of result_J_list. happens to be always equal to basisFuncIndexPairCount

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

---