MPQC 3.0.0-alpha
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qnewton.h
1//
2// qnewton.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_qnewton_h
29#define _math_optimize_qnewton_h
30
31#include <util/state/state.h>
32#include <util/class/class.h>
33#include <math/scmat/matrix.h>
34#include <math/optimize/function.h>
35#include <math/optimize/opt.h>
36#include <math/optimize/update.h>
37
38namespace sc {
39
40// //////////////////////////////////////////////////////////////////////
41// newton and related methods
42
43
45class QNewtonOpt: public Optimize {
46
47 int assume_converged_; // if linesearch fails due to exceptional numerics (see MCSearch),
48 // assume we are too close to the convergence. If happens again, throw exception
49
50 protected:
51 double maxabs_gradient;
52 double accuracy_;
53
54 RefSymmSCMatrix ihessian_;
55 Ref<HessianUpdate> update_;
56 Ref<LineOpt> lineopt_;
57
58 int take_newton_step_;
59
60 int print_hessian_;
61 int print_x_;
62 int print_gradient_;
63 int linear_;
64 int restrict_;
65 int dynamic_grad_acc_;
66 int restart_;
67
68 public:
107 ~QNewtonOpt();
109
110 void apply_transform(const Ref<NonlinearTransform>&);
111
112 void init();
113 int update();
114
115 void print(std::ostream& = ExEnv::out0()) const;
116};
117
118}
119
120#endif
121
122// Local Variables:
123// mode: c++
124// c-file-style: "ETS"
125// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
The Optimize class is an abstract base class for classes that find the extreme points of Function's.
Definition opt.h:44
The QNewtonOpt implements a quasi-Newton optimization scheme.
Definition qnewton.h:45
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
QNewtonOpt(const Ref< KeyVal > &)
The KeyVal constructor.
int update()
Take a step.
void print(std::ostream &=ExEnv::out0()) const
Print the object.
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:265
A template class that maintains references counts.
Definition ref.h:361
Restores fundamental and user-defined types from images created with StateOut.
Definition statein.h:79
Serializes fundamental and user-defined types.
Definition stateout.h:71
Contains all MPQC code up to version 3.
Definition mpqcin.h:14

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