MPQC  3.0.0-alpha
efc.h
1 //
2 // efc.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Edward Seidl <seidl@janed.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_efc_h
29 #define _math_optimize_efc_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 
45 class EFCOpt: public Optimize {
46  protected:
47  int tstate;
48  int modef;
49 
50  double maxabs_gradient;
51  double convergence_;
52  double accuracy_;
53 
54  RefSymmSCMatrix hessian_;
55  Ref<HessianUpdate> update_;
56  RefSCVector last_mode_;
57 
58  public:
87  EFCOpt(const Ref<KeyVal>&);
88  EFCOpt(StateIn&);
89  ~EFCOpt();
91 
92  void apply_transform(const Ref<NonlinearTransform>&);
93 
94  void init();
95  int update();
96 
97  void print(std::ostream& = ExEnv::out0()) const;
98 };
99 
100 }
101 
102 #endif
103 
104 // Local Variables:
105 // mode: c++
106 // c-file-style: "ETS"
107 // End:
sc::RefSymmSCMatrix
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition: matrix.h:265
sc::EFCOpt::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::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::StateIn
Definition: statein.h:79
sc::RefSCVector
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition: matrix.h:55
sc::EFCOpt
The EFCOpt class implements eigenvector following as described by Baker in J.
Definition: efc.h:45
sc::StateOut
Definition: stateout.h:71
sc::ExEnv::out0
static std::ostream & out0()
Return an ostream that writes from node 0.
sc::EFCOpt::print
void print(std::ostream &=ExEnv::out0()) const
Print the object.
sc::EFCOpt::update
int update()
Take a step.
sc::EFCOpt::EFCOpt
EFCOpt(const Ref< KeyVal > &)
The KeyVal constructor reads the following keywords:
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14

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