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 FILES_DENSE_HEADER_TXT 00039 #define FILES_DENSE_HEADER_TXT 00040 00041 #include "realtype.h" // definitions of types (utilities_basic) 00042 00043 #include <iostream> 00044 #include <fstream> 00045 #include <vector> 00046 #include <cmath> 00047 #include <string.h> 00048 00049 00050 using namespace std; 00051 00052 typedef ergo_real real; 00053 #define PRECISION 16 00054 00055 00056 00057 /* READ DENSE MATRIX FROM THE FILE */ 00058 int read_matrix(const char *filename, vector<real> &A, int &N, int &M, bool is_binary = false); 00059 00060 int read_vector(const char *filename, vector<real> &A, int &N, bool is_binary); 00061 00062 /* WRITE DENSE MATRIX TO THE FILE */ 00063 int write_matrix(const char *filename, const vector<real> &A, int N, int M); 00064 00065 /* WRITE VECTOR TO THE FILE */ 00066 int write_vector(const char *filename, const vector<real> &v); 00067 00068 00069 00070 #endif //FILES_DENSE_HEADER_TXT 00071 00072 00073 00074