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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 integrals_1el.cc
@brief Code for 1-electron integrals; dense matrix variant of
H_core matrix computation.
@author: Elias Rudberg <em>responsible</em>
*/
/* Written by Elias Rudberg */
#include <stdlib.h>
#include <math.h>
#include <stdio.h>
#include <errno.h>
#include <memory.h>
#include <time.h>
#include <stdarg.h>
#include <vector>
#include "integrals_1el.h"
#include "integrals_1el_kinetic.h"
#include "integrals_1el_potential.h"
#include "memorymanag.h"
#include "pi.h"
#include "output.h"
#include "utilities.h"
#include "integral_info.h"
int
compute_h_core_matrix_full(const IntegralInfo& integralInfo,
const BasisInfoStruct& basisInfo,
int nAtoms,
const Atom* atomList,
ergo_real* result,
ergo_real threshold)
{
Util::TimeMeter timeMeterTot;
int n = basisInfo.noOfBasisFuncs;
do_output(LOG_CAT_INFO, LOG_AREA_INTEGRALS,
"entering compute_h_core_matrix_full, nAtoms = %i, n = %i, threshold = %g", nAtoms, n, (double)threshold);
/* compute T */
std::vector<ergo_real> T(n*n);
for(int i = 0 ; i < n*n; i++)
T[i] = 0;
Util::TimeMeter timeMeterT;
if(compute_T_matrix_full(basisInfo, threshold, &T[0]) != 0)
{
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error in compute_T_matrix\n");
return -1;
}
do_output(LOG_CAT_INFO, LOG_AREA_INTEGRALS, "compute_T_matrix ending OK.");
timeMeterT.print(LOG_AREA_INTEGRALS, "compute_T_matrix_full");
/* compute V */
std::vector<ergo_real> V(n*n);
for(int i = 0 ; i < n*n; i++)
V[i] = 0;
if(compute_V_matrix_full(basisInfo, integralInfo, nAtoms, atomList, threshold, &V[0]) != 0)
{
do_output(LOG_CAT_ERROR, LOG_AREA_INTEGRALS, "error in compute_V_matrix\n");
return -1;
}
for(int i = 0 ; i < n*n; i++)
result[i] = T[i] + V[i];
do_output(LOG_CAT_INFO, LOG_AREA_INTEGRALS,
"compute_h_core_matrix_full ending OK.");
timeMeterTot.print(LOG_AREA_INTEGRALS, "compute_h_core_matrix_full");
return 0;
}
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