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diis.h
1 //
2 // diis.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27
28 #ifndef _math_optimize_diis_h
29 #define _math_optimize_diis_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <math/optimize/scextrap.h>
36
37 namespace sc {
38
40 class DIIS: public SelfConsistentExtrapolation {
41 protected:
42 int start;
43 int ndiis;
44 int iter;
45 int ngroup;
46 int ngroupdiis;
47 double damping_factor;
48
49 double * btemp;
50 double ** bold;
51 double ** bmat;
52
53 Ref<SCExtrapData> dtemp_data;
54 Ref<SCExtrapError> dtemp_error;
55
56 Ref<SCExtrapData> Ldata;
57
58 Ref<SCExtrapData> *diism_data;
59 Ref<SCExtrapError> *diism_error;
60
61 void init();
62 public:
63 DIIS(int strt=1, int ndi=5, double dmp =0, int ngr=1, int ngrdiis=1);
64 DIIS(StateIn&);
90 DIIS(const Ref<KeyVal>&);
91 ~DIIS();
92
93 void save_data_state(StateOut&);
94
95 int extrapolate(const Ref<SCExtrapData>& data,
96 const Ref<SCExtrapError>& error);
97
98 void start_extrapolation();
99
100 void reinitialize();
101
103 void print(std::ostream& = ExEnv::out0()) const;
104 };
105
106 }
107
108 #endif
109
110 // Local Variables:
111 // mode: c++
112 // c-file-style: "ETS"
113 // End: