diis.h
//
// 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 {
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&);
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();
void print(std::ostream& = ExEnv::out0()) const;
};
}
#endif
// Local Variables:
// mode: c++
// c-file-style: "ETS"
// End: