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 OPERATOR_MATRIX_HEADER 00039 #define OPERATOR_MATRIX_HEADER 00040 00041 #include "integral_info.h" 00042 #include "basisinfo.h" 00043 00044 00045 int compute_overlap_matrix(const BasisInfoStruct & basisInfoA, 00046 const BasisInfoStruct & basisInfoB, 00047 ergo_real* result); 00048 00049 int compute_operator_matrix_full(const BasisInfoStruct & basisInfoA, 00050 const BasisInfoStruct & basisInfoB, 00051 int pow_x, 00052 int pow_y, 00053 int pow_z, 00054 ergo_real* result); 00055 00056 int compute_operator_matrix_sparse(const BasisInfoStruct & basisInfoA, 00057 const BasisInfoStruct & basisInfoB, 00058 int pow_x, 00059 int pow_y, 00060 int pow_z, 00061 int n_A, 00062 int n_B, 00063 std::vector<int> & nvaluesList, 00064 std::vector< std::vector<int> > & colindList, 00065 std::vector< std::vector<ergo_real> > & valuesList); 00066 00067 00068 #endif