MPQC 2.3.1
gdiis.h
1//
2// gdiis.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_gdiis_h
29#define _math_optimize_gdiis_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <util/state/state.h>
36#include <util/class/class.h>
37#include <math/scmat/matrix.h>
38#include <math/optimize/function.h>
39#include <math/optimize/opt.h>
40#include <math/optimize/update.h>
41
42namespace sc {
43
44// //////////////////////////////////////////////////////////////////////
45// gdiis
46
47class GDIISOpt: public Optimize {
48 protected:
49 int nsave;
50 int diis_iter;
51
52 double maxabs_gradient;
53 double convergence_;
54 double accuracy_;
55
56 RefSCVector *coords_;
57 RefSCVector *grad_;
58 RefSCVector *error_;
59
60 RefSymmSCMatrix ihessian_;
61 Ref<HessianUpdate> update_;
62
63 public:
64 GDIISOpt(const Ref<KeyVal>&);
65 GDIISOpt(StateIn&);
66 ~GDIISOpt();
68
69 void init();
70 int update();
71};
72
73}
74
75#endif
76
77// Local Variables:
78// mode: c++
79// c-file-style: "ETS"
80// End:
void init()
Initialize the optimizer.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int update()
Take a step.
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

Generated at Mon Jan 20 2025 00:00:00 for MPQC 2.3.1 using the documentation package Doxygen 1.13.2.