MPQC 3.0.0-alpha
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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
36namespace sc {
37
38// //////////////////////////////////////////////////////////////////////
39
52class 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:
75 Convergence(double tolerance);
77
115 virtual ~Convergence();
116
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:
The Convergence class is used by the optimizer to determine when an optimization is converged.
Definition conv.h:52
virtual void reset()
Set the current gradient and displacement to null.
virtual int converged()
Return nonzero if the optimization has converged.
virtual void get_grad(const Ref< Function > &)
Set the current gradient and displacement.
void print(std::ostream &=ExEnv::out0()) const
Print the object.
Convergence(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 ...
static std::ostream & out0()
Return an ostream that writes from node 0.
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
A template class that maintains references counts.
Definition ref.h:361
Base class for objects that can save/restore state.
Definition state.h:45
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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