ergo
integrals_1el_single.h
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1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
39#ifndef INTEGRALS_1EL_SINGLE_HEADER
40#define INTEGRALS_1EL_SINGLE_HEADER
41
42
43#include "basisinfo.h"
44
46 ergo_real pointCharge,
47 const ergo_real* pointChargeCoords,
48 const IntegralInfo & integralInfo);
49
51 ergo_real pointCharge,
52 const ergo_real* pointChargeCoords,
53 const IntegralInfo & integralInfo);
54
56 const ergo_real* pointChargeList,
57 const ergo_real* pointChargeCoordsList,
58 int noOfPointCharges,
59 const IntegralInfo & integralInfo);
60
61
62#endif
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct &psi, ergo_real pointCharge, const ergo_real *pointChargeCoords, const IntegralInfo &integralInfo)
Definition: integrals_1el_single.cc:189
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)
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)
Definition: integrals_1el_single.cc:113
double ergo_real
Definition: realtype.h:69
Definition: basisinfo.h:50