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

#include <cstdio>
#include <cstdlib>
#include <cmath>
#include "basis_func_pair_list.h"
#include "basis_func_extent.h"
#include "output.h"
#include "integrals_general.h"
#include "pi.h"
#include "integrals_2el_single.h"
#include "memorymanag.h"
#include "integrals_2el_repeating.h"
#include "utilities.h"
#include "box_system.h"

Functions
static int	get_maxLimitingFactor (const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const ergo_real basisFuncExtentList, ergo_real result_maxLimitingFactor, const BoxSystem &boxSystem, const box_item_struct *itemList)
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)

Detailed Description

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

Author: : Elias Rudberg responsible

Function Documentation

◆ get_basis_func_pair_list_2el()

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().

◆ get_maxLimitingFactor()

int get_maxLimitingFactor	(	const BasisInfoStruct &	basisInfo,
		const IntegralInfo &	integralInfo,
		const ergo_real *	basisFuncExtentList,
		ergo_real *	result_maxLimitingFactor,
		const BoxSystem &	boxSystem,
		const box_item_struct *	itemList )

static

References BasisInfoStruct::basisFuncList, BasisFuncStruct::centerCoords, distance(), IntegratorWithMemory::do_2e_integral(), do_output(), BoxSystem::get_items_near_point(), get_product_simple_primitives(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, BasisInfoStruct::noOfBasisFuncs, POLY_PRODUCT_MAX_DISTRS, and template_blas_sqrt().

Referenced by get_basis_func_pair_list_2el().