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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 basis_func_extent.cc
@brief Code for determining extent of basis functions, for
2-electron integral evaluation.
@author: Elias Rudberg <em>responsible</em>
*/
#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"
static ergo_real
get_M(const IntegralInfo & integralInfo,
const BasisInfoStruct & basisInfo)
{
const JK::ExchWeights CAM_params_not_used;
int n = basisInfo.noOfBasisFuncs;
ergo_real M = 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;
int j;
for(j = 0; j < nPrims; j++)
{
DistributionSpecStruct* prim = &basisInfo.simplePrimitiveList[start + j];
ergo_real currValue = do_2e_integral_using_symb_info(CAM_params_not_used, prim, prim, integralInfo);
if(currValue > M)
M = currValue;
} // END FOR j
} // END FOR i
return M;
}
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)
{
ergo_real twotopow1o4 = template_blas_pow((ergo_real)2, (ergo_real)0.25);
ergo_real pitopow5o4 = template_blas_pow((ergo_real)pi, (ergo_real)1.25);
int n = basisInfo.noOfBasisFuncs;
for(int i = 0; i < n; i++)
{
BasisFuncStruct* basisFunc = &basisInfo.basisFuncList[i];
ergo_real largestExtentSoFar = 0;
// 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);
ergo_real a = currExponent;
ergo_real c_a = currAbsCoeff;
// now go through all available exponents
for(int ii = 0; ii < exponentList.noOfExponents; ii++)
{
ergo_real b = exponentList.list[ii].exponent;
ergo_real c_b = exponentList.list[ii].maxAbsCoeff;
if(c_b > 0)
{
ergo_real A = M * twotopow1o4 * pitopow5o4 * c_a * c_b * template_blas_pow(a+b, (ergo_real)-1.25);
ergo_real R = template_blas_sqrt( ((a + b) / (a * b)) * template_blas_log(maxAbsDensMatElement * A / threshold));
if(R > largestExtentSoFar)
largestExtentSoFar = R;
}
} // END FOR ii
} // END FOR j
basisFuncExtentList[i] = largestExtentSoFar;
} // END FOR i
return 0;
}
int
compute_extent_for_all_basis_funcs_2el(const IntegralInfo & integralInfo,
const BasisInfoStruct & basisInfo,
ergo_real* basisFuncExtentList,
ergo_real threshold,
ergo_real maxAbsDensMatElement)
{
// Compute M = max sqrt[ (cc|cc) ]
ergo_real M = get_M(integralInfo, basisInfo);
// Create discretized list of exponents with maxAbsCoeff for each unique exponent.
ExponentList exponentList;
if(exponentList.get_list_of_available_exponents(basisInfo) != 0)
{
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error in get_list_of_available_exponents");
return -1;
}
// Compute extent of each basis func by taking worst case of all available exponents.
return compute_extent_for_all_basis_funcs_core(basisInfo,
basisFuncExtentList,
threshold,
exponentList,
M,
maxAbsDensMatElement);
}
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