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