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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
/** @file exponent_list.cc
@brief ExponentList class for keeping track of a set of unique
exponents in Gaussian functions, together with a max coefficient
value for each exponent.
@author: Elias Rudberg <em>responsible</em>
*/
#include "exponent_list.h"
#include "output.h"
int ExponentList::get_list_of_available_exponents(const BasisInfoStruct & basisInfo)
{
int n = basisInfo.noOfBasisFuncs;
int count = 0;
for(int i = 0; i < n; i++)
{
BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i];
// go through all primitives for this basis function.
int nPrims = basisFunc->noOfSimplePrimitives;
int start = basisFunc->simplePrimitiveIndex;
for(int j = 0; j < nPrims; j++)
{
DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j];
ergo_real currExponent = prim->exponent;
ergo_real currAbsCoeff = template_blas_fabs(prim->coeff);
// now go through list to check if we already have this exponent.
int foundIndex = -1;
for(int k = 0; k < count; k++)
{
ergo_real absDiff = template_blas_fabs(list[k].exponent - currExponent);
if(absDiff < CONST_EXPONENT_DIFF_TOLERANCE)
{
foundIndex = k;
break;
} // END IF found
} // END FOR k
if(foundIndex >= 0)
{
// OK, we already have this exponent in list.
// Update maxAbsCoeff if needed.
if(currAbsCoeff > list[foundIndex].maxAbsCoeff)
list[foundIndex].maxAbsCoeff = currAbsCoeff;
}
else
{
// Add new exponent to list.
if(count >= MAX_NO_OF_UNIQUE_EXPONENTS)
{
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error in get_list_of_available_exponents: (count >= MAX_NO_OF_UNIQUE_EXPONENTS)");
return -1;
}
list[count].exponent = currExponent;
list[count].maxAbsCoeff = currAbsCoeff;
count++;
}
} // END FOR j
} // END FOR i
noOfExponents = count;
return 0;
}
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