diis.h Source File

00001 //
00002 // diis.h
00003 //
00004 // Copyright (C) 1996 Limit Point Systems, Inc.
00005 //
00006 // Author: Curtis Janssen <cljanss@limitpt.com>
00007 // Maintainer: LPS
00008 //
00009 // This file is part of the SC Toolkit.
00010 //
00011 // The SC Toolkit is free software; you can redistribute it and/or modify
00012 // it under the terms of the GNU Library General Public License as published by
00013 // the Free Software Foundation; either version 2, or (at your option)
00014 // any later version.
00015 //
00016 // The SC Toolkit is distributed in the hope that it will be useful,
00017 // but WITHOUT ANY WARRANTY; without even the implied warranty of
00018 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00019 // GNU Library General Public License for more details.
00020 //
00021 // You should have received a copy of the GNU Library General Public License
00022 // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
00023 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
00024 //
00025 // The U.S. Government is granted a limited license as per AL 91-7.
00026 //
00027 
00028 #ifndef _math_optimize_diis_h
00029 #define _math_optimize_diis_h
00030 
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034 
00035 #include <math/optimize/scextrap.h>
00036 
00037 namespace sc {
00038 
00040 class DIIS: public SelfConsistentExtrapolation {
00041   protected:
00042     int start;
00043     int ndiis;
00044     int iter;
00045     int ngroup;
00046     int ngroupdiis;
00047     double damping_factor;
00048 
00049     double * btemp;
00050     double ** bold;
00051     double ** bmat;
00052 
00053     Ref<SCExtrapData> dtemp_data;
00054     Ref<SCExtrapError> dtemp_error;
00055 
00056     Ref<SCExtrapData> Ldata;
00057 
00058     Ref<SCExtrapData> *diism_data;
00059     Ref<SCExtrapError> *diism_error;
00060 
00061     void init();
00062   public:
00063     DIIS(int strt=1, int ndi=5, double dmp =0, int ngr=1, int ngrdiis=1);
00064     DIIS(StateIn&);
00090     DIIS(const Ref<KeyVal>&);
00091     ~DIIS();
00092 
00093     void save_data_state(StateOut&);
00094     
00095     int extrapolate(const Ref<SCExtrapData>& data,
00096                     const Ref<SCExtrapError>& error);
00097 
00098     void start_extrapolation();
00099 
00100     void reinitialize();
00101 };
00102 
00103 }
00104 
00105 #endif
00106 
00107 // Local Variables:
00108 // mode: c++
00109 // c-file-style: "ETS"
00110 // End: