source/integrals/basis_func_pair_list.h File Reference

Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals. More...

#include <vector>
#include "realtype.h"
#include "integral_info.h"
#include "basisinfo.h"

Go to the source code of this file.

Classes
struct	basis_func_index_pair_struct
Functions
int	get_basis_func_pair_list_2el (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real threshold, ergo_real maxDensityMatrixElement, std::vector< basis_func_index_pair_struct > &resultList)

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Detailed Description

Functions for setting up lists of non-negligible basis function pairs, for 2-electron integrals.

Author:

: Elias Rudberg responsible

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Function Documentation

int get_basis_func_pair_list_2el	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		ergo_real	threshold,
		ergo_real	maxDensityMatrixElement,
		std::vector< basis_func_index_pair_struct > &	resultList
	)

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, compute_extent_for_all_basis_funcs_2el(), BoxSystem::create_box_system(), distance(), IntegratorWithMemory::do_2e_integral(), do_output(), BoxSystem::get_items_near_point(), get_maxLimitingFactor(), get_product_simple_primitives(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, BasisInfoStruct::noOfBasisFuncs, POLY_PRODUCT_MAX_DISTRS, Util::TimeMeter::print(), and template_blas_sqrt().

Referenced by compute_J_by_boxes(), and compute_J_by_boxes_sparse().