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 00038 #ifndef BASIS_FUNC_PAIR_LIST_1EL_HEADER 00039 #define BASIS_FUNC_PAIR_LIST_1EL_HEADER 00040 00041 00042 #include "realtype.h" 00043 #include "basisinfo.h" 00044 00045 00046 00047 typedef struct 00048 { 00049 int index_1; 00050 int index_2; 00051 } basis_func_index_pair_struct_1el; 00052 00053 int 00054 get_basis_func_pair_list_1el_for_V(const BasisInfoStruct & basisInfo, 00055 ergo_real threshold, 00056 ergo_real boxSize, 00057 ergo_real maxCharge, 00058 basis_func_index_pair_struct_1el* result_basisFuncPairList, 00059 int resultMaxCount); 00060 00061 int 00062 get_basis_func_pair_list_simple(const BasisInfoStruct & basisInfo, 00063 ergo_real threshold, 00064 ergo_real boxSize, 00065 basis_func_index_pair_struct_1el* result_basisFuncPairList, 00066 int resultMaxCount); 00067 00068 00069 #endif