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 DIIS_GENERAL_HEADER 00040 #define DIIS_GENERAL_HEADER 00041 00042 00043 #include "matrix_typedefs.h" 00044 00045 #include "realtype.h" 00046 00047 class DIISManager 00048 { 00049 public: 00050 int Initialize(int noOfIters); 00051 int GetNoOfIters(); 00052 00053 private: 00054 00055 protected: 00056 DIISManager(); 00057 virtual ~DIISManager(); 00058 ergo_real DoScalarProductOfErrorMatrices(const normalMatrix & E1, 00059 const normalMatrix & E2); 00060 00061 symmMatrix** F_list[2]; 00062 normalMatrix** E_list[2]; 00063 00064 int RemoveOldestIteration(); 00065 00066 int MaxNoOfIters; 00067 int MatrixDimension; 00068 int IterCount; 00069 ergo_real* B; 00070 }; 00071 00072 00073 #endif