ergo
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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"
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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) |
Code for determining extent of basis functions, for 2-electron integral evaluation.
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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References A, BasisInfoStruct::basisFuncList, DistributionSpecStruct::coeff, unique_exponent_struct::exponent, DistributionSpecStruct::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().
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