source/integrals/basis_func_pair_list.cc File Reference

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

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 
)
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]

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