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_2EL_REPEATING 00040 #define INTEGRALS_2EL_REPEATING 00041 00042 00043 #include "basisinfo.h" 00044 00045 class IntegratorCase 00046 { 00047 public: 00048 IntegratorCase(int Nmax_in, 00049 int noOfMonomials, 00050 ergo_real exponent_in, 00051 const ergo_real* newList); 00052 ~IntegratorCase(); 00053 int Nmax; 00054 ergo_real exponent; 00055 ergo_real* list; 00056 }; 00057 00058 class IntegratorWithMemory 00059 { 00060 public: 00061 explicit IntegratorWithMemory(const IntegralInfo* b); 00062 ~IntegratorWithMemory(); 00063 00064 ergo_real do_2e_integral(const DistributionSpecStruct* psi); 00065 00066 private: 00067 const IntegralInfo* integralInfo; 00068 int noOfCases; 00069 IntegratorCase** caseList; 00070 }; 00071 00072 00073 00074 #endif