source: ThirdParty/mpqc_open/src/lib/math/optimize/gdiis.h@ 8ce1a9

//
// gdiis.h
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Edward Seidl <seidl@janed.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_gdiis_h
#define _math_optimize_gdiis_h

#ifdef __GNUC__
#pragma interface
#endif

#include <util/state/state.h>
#include <util/class/class.h>
#include <math/scmat/matrix.h>
#include <math/optimize/function.h>
#include <math/optimize/opt.h>
#include <math/optimize/update.h>

namespace sc {

// //////////////////////////////////////////////////////////////////////
// gdiis

class GDIISOpt: public Optimize {
  protected:
    int nsave;
    int diis_iter;
  
    double maxabs_gradient;
    double convergence_;
    double accuracy_;

    RefSCVector *coords_;
    RefSCVector *grad_;
    RefSCVector *error_;

    RefSymmSCMatrix ihessian_;
    Ref<HessianUpdate> update_;

  public:
    GDIISOpt(const Ref<KeyVal>&);
    GDIISOpt(StateIn&);
    ~GDIISOpt();
    void save_data_state(StateOut&);

    void init();
    int update();
};

}

#endif

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// mode: c++
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