MPQC  3.0.0-alpha
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 
38 namespace sc {
39 
40 // //////////////////////////////////////////////////////////////////////
41 // newton and related methods
42 
43 
45 class 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:
105  QNewtonOpt(const Ref<KeyVal>&);
107  ~QNewtonOpt();
108  void save_data_state(StateOut&);
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:
sc::RefSymmSCMatrix
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition: matrix.h:265
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::Optimize
The Optimize class is an abstract base class for classes that find the extreme points of Function's.
Definition: opt.h:44
sc::QNewtonOpt::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::StateIn
Definition: statein.h:79
sc::QNewtonOpt::update
int update()
Take a step.
sc::QNewtonOpt::QNewtonOpt
QNewtonOpt(const Ref< KeyVal > &)
The KeyVal constructor.
sc::StateOut
Definition: stateout.h:71
sc::QNewtonOpt::print
void print(std::ostream &=ExEnv::out0()) const
Print the object.
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::QNewtonOpt
The QNewtonOpt implements a quasi-Newton optimization scheme.
Definition: qnewton.h:45
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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