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
 
#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 mixing_fraction;
 
    double * btemp;
    double ** bold;
    double ** bmat;
 
    Ref<SCExtrapData> Ldata;
 
    Ref<SCExtrapData> *diism_data;
    Ref<SCExtrapData> *diism_datain;
    Ref<SCExtrapError> *diism_error;
 
    void init();
  public:
    DIIS(int strt=1, int ndi=5, double dmp =0, int ngr=1, int ngrdiis=1,
         double mf=0);
    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(Ref<SCExtrapData> data=0);
 
    void print(std::ostream& = ExEnv::out0()) const;
};
 
}
 
#endif
 
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