/usr/include/sc/math/optimize/diis.h is in libsc-dev 2.3.1-18build1.
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// diis.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <cljanss@limitpt.com>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//
#ifndef _math_optimize_diis_h
#define _math_optimize_diis_h
#ifdef __GNUC__
#pragma interface
#endif
#include <math/optimize/scextrap.h>
namespace sc {
/** The DIIS class provides DIIS extrapolation. */
class DIIS: public SelfConsistentExtrapolation {
protected:
int start;
int ndiis;
int iter;
int ngroup;
int ngroupdiis;
double damping_factor;
double * btemp;
double ** bold;
double ** bmat;
Ref<SCExtrapData> dtemp_data;
Ref<SCExtrapError> dtemp_error;
Ref<SCExtrapData> Ldata;
Ref<SCExtrapData> *diism_data;
Ref<SCExtrapError> *diism_error;
void init();
public:
DIIS(int strt=1, int ndi=5, double dmp =0, int ngr=1, int ngrdiis=1);
DIIS(StateIn&);
/** The DIIS KeyVal constructor recognizes the following keywords:
<dl>
<dt><tt>n</tt><dd> This integer maximum number of data sets to
retain. The default is 5.
<dt><tt>start</tt><dd> The DIIS extrapolation will begin on the
iteration given by this integer. The default is 1.
<dt><tt>damping_factor</tt><dd> This nonnegative floating point
number is used to dampen the DIIS extrapolation. The default is
0.0.
<dt><tt>ngroup</tt><dd> The number of iterations in a DIIS group.
DIIS extrapolation is only used for the first ngroupdiis of these
interations. The default is 1. If ngroup is 1 and ngroupdiis is
greater than 0, then DIIS will be used on all iterations after and
including the start iteration.
<dt><tt>ngroupdiis</tt><dd> The number of DIIS extrapolations to do
at the beginning of an iteration group. See the documentation for
ngroup.
</dl> */
DIIS(const Ref<KeyVal>&);
~DIIS();
void save_data_state(StateOut&);
int extrapolate(const Ref<SCExtrapData>& data,
const Ref<SCExtrapError>& error);
void start_extrapolation();
void reinitialize();
/// Override DescribedClass::print.
void print(std::ostream& = ExEnv::out0()) const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End:
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