00001 /* Ergo, version 3.7, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, 00004 * and Anastasia Kruchinina. 00005 * 00006 * This program is free software: you can redistribute it and/or modify 00007 * it under the terms of the GNU General Public License as published by 00008 * the Free Software Foundation, either version 3 of the License, or 00009 * (at your option) any later version. 00010 * 00011 * This program is distributed in the hope that it will be useful, 00012 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00013 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00014 * GNU General Public License for more details. 00015 * 00016 * You should have received a copy of the GNU General Public License 00017 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00018 * 00019 * Primary academic reference: 00020 * Ergo: An open-source program for linear-scaling electronic structure 00021 * calculations, 00022 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia 00023 * Kruchinina, 00024 * SoftwareX 7, 107 (2018), 00025 * <http://dx.doi.org/10.1016/j.softx.2018.03.005> 00026 * 00027 * For further information about Ergo, see <http://www.ergoscf.org>. 00028 */ 00029 00039 #ifndef INTEGRALS_1EL_SINGLE_HEADER 00040 #define INTEGRALS_1EL_SINGLE_HEADER 00041 00042 00043 #include "basisinfo.h" 00044 00045 ergo_real do_1e_repulsion_integral_using_symb_info(const DistributionSpecStruct & psi, 00046 ergo_real pointCharge, 00047 const ergo_real* pointChargeCoords, 00048 const IntegralInfo & integralInfo); 00049 00050 std::vector<ergo_real> do_1e_repulsion_integral_derivatives_using_symb_info(const DistributionSpecStruct* psi, 00051 ergo_real pointCharge, 00052 const ergo_real* pointChargeCoords, 00053 const IntegralInfo & integralInfo); 00054 00055 ergo_real do_1e_repulsion_integral_list_using_symb_info(DistributionSpecStruct* psi, 00056 const ergo_real* pointChargeList, 00057 const ergo_real* pointChargeCoordsList, 00058 int noOfPointCharges, 00059 const IntegralInfo & integralInfo); 00060 00061 00062 #endif