00001 /* Ergo, version 3.2, a program for linear scaling electronic structure 00002 * calculations. 00003 * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek. 00004 * 00005 * This program is free software: you can redistribute it and/or modify 00006 * it under the terms of the GNU General Public License as published by 00007 * the Free Software Foundation, either version 3 of the License, or 00008 * (at your option) any later version. 00009 * 00010 * This program is distributed in the hope that it will be useful, 00011 * but WITHOUT ANY WARRANTY; without even the implied warranty of 00012 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00013 * GNU General Public License for more details. 00014 * 00015 * You should have received a copy of the GNU General Public License 00016 * along with this program. If not, see <http://www.gnu.org/licenses/>. 00017 * 00018 * Primary academic reference: 00019 * KohnâSham Density Functional Theory Electronic Structure Calculations 00020 * with Linearly Scaling Computational Time and Memory Usage, 00021 * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek, 00022 * J. Chem. Theory Comput. 7, 340 (2011), 00023 * <http://dx.doi.org/10.1021/ct100611z> 00024 * 00025 * For further information about Ergo, see <http://www.ergoscf.org>. 00026 */ 00027 00028 #ifndef DIIS_GENERAL_HEADER 00029 #define DIIS_GENERAL_HEADER 00030 00031 00032 #include "matrix_typedefs.h" 00033 00034 #include "realtype.h" 00035 00036 class DIISManager 00037 { 00038 public: 00039 int Initialize(int noOfIters); 00040 int GetNoOfIters(); 00041 00042 private: 00043 00044 protected: 00045 DIISManager(); 00046 virtual ~DIISManager(); 00047 ergo_real DoScalarProductOfErrorMatrices(const normalMatrix & E1, 00048 const normalMatrix & E2); 00049 00050 symmMatrix** F_list[2]; 00051 normalMatrix** E_list[2]; 00052 00053 int RemoveOldestIteration(); 00054 00055 int MaxNoOfIters; 00056 int MatrixDimension; 00057 int IterCount; 00058 ergo_real* B; 00059 }; 00060 00061 00062 #endif