Code for determining extent of basis functions, for 2-electron integral evaluation. More...

#include <memory.h>
#include <stdio.h>
#include <stdlib.h>
#include <math.h>
#include "basis_func_extent.h"
#include "output.h"
#include "integrals_general.h"
#include "pi.h"
#include "integrals_2el_single.h"
#include "exponent_list.h"

Functions
static ergo_real	get_M (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo)
static int	compute_extent_for_all_basis_funcs_core (const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ExponentList exponentList, ergo_real M, ergo_real maxAbsDensMatElement)
int	compute_extent_for_all_basis_funcs_2el (const IntegralInfo &integralInfo, const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real threshold, ergo_real maxAbsDensMatElement)

Detailed Description

Code for determining extent of basis functions, for 2-electron integral evaluation.

Author: : Elias Rudberg responsible

Function Documentation

◆ compute_extent_for_all_basis_funcs_2el()

int compute_extent_for_all_basis_funcs_2el	(	const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	basisInfo,
		ergo_real *	basisFuncExtentList,
		ergo_real	threshold,
		ergo_real	maxAbsDensMatElement )

References compute_extent_for_all_basis_funcs_core(), do_output(), ExponentList::get_list_of_available_exponents(), get_M(), LOG_AREA_INTEGRALS, and LOG_CAT_ERROR.

Referenced by get_basis_func_pair_list_2el(), get_list_of_labeled_distrs(), and get_list_of_labeled_distrs_maxLimitingFactor().

◆ compute_extent_for_all_basis_funcs_core()

int compute_extent_for_all_basis_funcs_core	(	const BasisInfoStruct &	basisInfo,
		ergo_real *	basisFuncExtentList,
		ergo_real	threshold,
		ExponentList	exponentList,
		ergo_real	M,
		ergo_real	maxAbsDensMatElement )

static

References A, BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, DistributionSpecStruct::exponent, unique_exponent_struct::exponent, ExponentList::list, unique_exponent_struct::maxAbsCoeff, BasisInfoStruct::noOfBasisFuncs, ExponentList::noOfExponents, BasisFuncStruct::noOfSimplePrimitives, pi, BasisFuncStruct::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, template_blas_fabs(), template_blas_log(), template_blas_pow(), and template_blas_sqrt().

Referenced by compute_extent_for_all_basis_funcs_2el().

◆ get_M()

ergo_real get_M	(	const IntegralInfo &	integralInfo,
		const BasisInfoStruct &	basisInfo )