basis_func_extent.cc File Reference

#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)

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Function Documentation

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

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

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

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
	)		[static]

References pi, BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::basisFuncList, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, DistributionSpecStruct_::exponent, DistributionSpecStruct_::coeff, ExponentList::noOfExponents, ExponentList::list, unique_exponent_struct::exponent, unique_exponent_struct::maxAbsCoeff, and A.

Referenced by compute_extent_for_all_basis_funcs_2el().

static ergo_real get_M	(	const IntegralInfo *	integralInfo,
		const BasisInfoStruct &	basisInfo
	)		[static]

References BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::basisFuncList, BasisFuncStruct_::noOfSimplePrimitives, BasisFuncStruct_::simplePrimitiveIndex, BasisInfoStruct::simplePrimitiveList, and do_2e_integral_using_symb_info().

Referenced by compute_extent_for_all_basis_funcs_2el().