ergo
|
#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) |
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().