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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_single.h
@brief Functionality for computing a single 1-electron integral,
for a given primitive Gaussian distribution and a given point
charge.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef INTEGRALS_1EL_SINGLE_HEADER
#define INTEGRALS_1EL_SINGLE_HEADER
#include "basisinfo.h"
ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct & psi,
ergo_real pointCharge,
const ergo_real* pointChargeCoords,
const IntegralInfo & integralInfo);
std::vector<ergo_real> do_1e_repulsion_integral_derivatives_using_symb_info(const DistributionSpecStruct* psi,
ergo_real pointCharge,
const ergo_real* pointChargeCoords,
const IntegralInfo & integralInfo);
ergo_real do_1e_repulsion_integral_list_using_symb_info(DistributionSpecStruct* psi,
const ergo_real* pointChargeList,
const ergo_real* pointChargeCoordsList,
int noOfPointCharges,
const IntegralInfo & integralInfo);
#endif
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