MPQC 2.3.1
update.h
1//
2// update.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_update_h
29#define _math_optimize_update_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <util/state/state.h>
36#include <util/class/class.h>
37#include <math/scmat/matrix.h>
38#include <math/optimize/function.h>
39#include <math/optimize/transform.h>
40
41namespace sc {
42
43// //////////////////////////////////////////////////////////////////////
44// hessian update classes. based on the value of inverse_hessian_
45// x and g may be reversed (see Schlegel, ab initio Methods in Quantum
46// Chemistry I, 1987, p 10
47
48
54class HessianUpdate: virtual public SavableState {
55 protected:
56 int inverse_hessian_;
57 public:
62 virtual ~HessianUpdate();
63 virtual void update(const RefSymmSCMatrix&hessian,const Ref<Function>&,
64 const RefSCVector&xnew,const RefSCVector&gnew) = 0;
65 virtual void set_inverse();
66 virtual void apply_transform(const Ref<NonlinearTransform>&);
67};
68
69
72class DFPUpdate: public HessianUpdate {
73 protected:
74 RefSCVector xprev;
75 RefSCVector gprev;
76 public:
77 DFPUpdate();
94 ~DFPUpdate();
95 void update(const RefSymmSCMatrix&ihessian,const Ref<Function>&,
96 const RefSCVector&xnew,const RefSCVector&gnew);
97 void apply_transform(const Ref<NonlinearTransform>&);
98 void set_inverse();
99};
100
104class BFGSUpdate: public DFPUpdate {
105 public:
106 BFGSUpdate();
108 BFGSUpdate(const Ref<KeyVal>&);
110 ~BFGSUpdate();
111 void update(const RefSymmSCMatrix&ihessian,const Ref<Function>&,
112 const RefSCVector&xnew,const RefSCVector&gnew);
113};
114
120 protected:
121 RefSCVector xprev;
122 RefSCVector gprev;
123 public:
124 PowellUpdate();
129 void update(const RefSymmSCMatrix&ihessian,const Ref<Function>&func,
130 const RefSCVector&xnew,const RefSCVector&gnew);
131 void apply_transform(const Ref<NonlinearTransform>&);
132};
133
134}
135
136#endif
137
138// Local Variables:
139// mode: c++
140// c-file-style: "CLJ"
141// End:
The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update schem...
Definition update.h:104
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.
Definition update.h:72
DFPUpdate(const Ref< KeyVal > &)
The KeyVal constructor reads the following keywords:
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The HessianUpdate abstract class is used to specify a hessian update scheme.
Definition update.h:54
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The PowellUpdate class is used to specify a Powell hessian update.
Definition update.h:119
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Base class for objects that can save/restore state.
Definition state.h:46
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

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