MPQC  3.0.0-alpha
conv.h
1 //
2 // conv.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_conv_h
29 #define _math_optimize_conv_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 
36 namespace sc {
37 
38 // //////////////////////////////////////////////////////////////////////
39 
52 class Convergence: virtual public SavableState {
53  protected:
54  RefSCVector grad_;
55  RefSCVector x_;
56  RefSCVector nextx_;
57  int use_max_disp_;
58  double max_disp_;
59  int use_max_grad_;
60  double max_grad_;
61  int use_rms_disp_;
62  double rms_disp_;
63  int use_rms_grad_;
64  double rms_grad_;
65  int use_graddisp_;
66  double graddisp_;
67 
68  void check_conv(const char *heading,
69  double val, double bound,
70  int &pass, int &fail);
71 
72  void set_defaults();
73  public:
74  Convergence();
75  Convergence(double tolerance);
77 
114  Convergence(const Ref<KeyVal>&);
115  virtual ~Convergence();
116 
117  void save_data_state(StateOut&);
118 
120  virtual void get_grad(const Ref<Function> &);
121  virtual void get_x(const Ref<Function> &);
122  virtual void set_nextx(const RefSCVector &);
123 
125  virtual void reset();
126 
128  virtual int converged();
129 
130  void print(std::ostream& = ExEnv::out0()) const;
131 };
132 
133 }
134 
135 #endif
136 
137 // Local Variables:
138 // mode: c++
139 // c-file-style: "CLJ"
140 // End:
sc::Convergence::print
void print(std::ostream &=ExEnv::out0()) const
Print the object.
sc::Convergence::converged
virtual int converged()
Return nonzero if the optimization has converged.
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::Convergence::reset
virtual void reset()
Set the current gradient and displacement to null.
sc::StateIn
Definition: statein.h:79
sc::Convergence::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::RefSCVector
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition: matrix.h:55
sc::StateOut
Definition: stateout.h:71
sc::Convergence
The Convergence class is used by the optimizer to determine when an optimization is converged.
Definition: conv.h:52
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::SavableState
Base class for objects that can save/restore state.
Definition: state.h:45
sc::Convergence::get_grad
virtual void get_grad(const Ref< Function > &)
Set the current gradient and displacement.
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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