diis_general.h

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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  * Kohn−Sham 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

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