source: ThirdParty/mpqc_open/src/lib/math/optimize/scextrapmat.h@ 23612c

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Last change on this file since 23612c was 860145, checked in by Frederik Heber <heber@…>, 8 years ago

Merge commit '0b990dfaa8c6007a996d030163a25f7f5fc8a7e7' as 'ThirdParty/mpqc_open'
  • Property mode set to 100644
File size: 3.1 KB
Line 
1//
2// scextrapmat.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_scextrapmat_h
29#define _math_optimize_scextrapmat_h
30
31#include <math/optimize/scextrap.h>
32#include <math/scmat/matrix.h>
33
34namespace sc {
35
36class SymmSCMatrixSCExtrapData: public SCExtrapData {
37 private:
38 RefSymmSCMatrix m;
39 public:
40 SymmSCMatrixSCExtrapData(StateIn&);
41 SymmSCMatrixSCExtrapData(const RefSymmSCMatrix&);
42
43 void save_data_state(StateOut&);
44
45 SCExtrapData* copy();
46 void zero();
47 void accumulate_scaled(double, const Ref<SCExtrapData>&);
48};
49
50class SymmSCMatrix2SCExtrapData: public SCExtrapData {
51 private:
52 RefSymmSCMatrix m1;
53 RefSymmSCMatrix m2;
54 public:
55 SymmSCMatrix2SCExtrapData(StateIn&);
56 SymmSCMatrix2SCExtrapData(const RefSymmSCMatrix&, const RefSymmSCMatrix&);
57
58 void save_data_state(StateOut&);
59
60 SCExtrapData* copy();
61 void zero();
62 void accumulate_scaled(double, const Ref<SCExtrapData>&);
63};
64
65class SymmSCMatrix4SCExtrapData: public SCExtrapData {
66 private:
67 RefSymmSCMatrix m1;
68 RefSymmSCMatrix m2;
69 RefSymmSCMatrix m3;
70 RefSymmSCMatrix m4;
71 public:
72 SymmSCMatrix4SCExtrapData(StateIn&);
73 SymmSCMatrix4SCExtrapData(const RefSymmSCMatrix&, const RefSymmSCMatrix&,
74 const RefSymmSCMatrix&, const RefSymmSCMatrix&);
75
76 void save_data_state(StateOut&);
77
78 SCExtrapData* copy();
79 void zero();
80 void accumulate_scaled(double, const Ref<SCExtrapData>&);
81};
82
83class SymmSCMatrixNSCExtrapData: public SCExtrapData {
84 private:
85 int n_;
86 RefSymmSCMatrix *m;
87 public:
88 SymmSCMatrixNSCExtrapData(StateIn&);
89 SymmSCMatrixNSCExtrapData(int n, RefSymmSCMatrix*);
90
91 void save_data_state(StateOut&);
92
93 SCExtrapData* copy();
94 void zero();
95 void accumulate_scaled(double, const Ref<SCExtrapData>&);
96};
97
98class SymmSCMatrixSCExtrapError: public SCExtrapError {
99 private:
100 RefSymmSCMatrix m;
101 public:
102 SymmSCMatrixSCExtrapError(StateIn&);
103 SymmSCMatrixSCExtrapError(const RefSymmSCMatrix&);
104
105 void save_data_state(StateOut&);
106
107 double error();
108 double scalar_product(const Ref<SCExtrapError>&);
109};
110
111}
112
113#endif
114
115// Local Variables:
116// mode: c++
117// c-file-style: "CLJ"
118// End:
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