basis_func_pair_list.cc File Reference

#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)

---

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::noOfBasisFuncs, do_output(), LOG_CAT_INFO, LOG_AREA_INTEGRALS, compute_extent_for_all_basis_funcs_2el(), LOG_CAT_ERROR, BasisInfoStruct::basisFuncList, BasisFuncStruct_::centerCoords, BoxSystem::create_box_system(), get_maxLimitingFactor(), BoxSystem::get_items_near_point(), distance(), POLY_PRODUCT_MAX_DISTRS, get_product_simple_primitives(), and IntegratorWithMemory::do_2e_integral().

Referenced by compute_J_by_boxes(), and compute_J_by_boxes_sparse().

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
	)		[static]

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

Referenced by get_basis_func_pair_list_2el().