fdhess.h

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//
// fdhess.h
//
// Copyright (C) 1997 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// 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 _chemistry_molecule_fdhess_h
#define _chemistry_molecule_fdhess_h

#ifdef __GNUC__
#pragma interface
#endif

#include <iostream>

#include <chemistry/molecule/hess.h>
#include <chemistry/molecule/energy.h>

namespace sc {

/// Computes the molecular hessian by finite displacements of gradients.
class FinDispMolecularHessian: public MolecularHessian {
  protected:
    Ref<MolecularEnergy> mole_;
    // In case molecule must be given in lower symmetry, its actual
    // symmetry and the symmetry used to compute displacements is this
    Ref<PointGroup> displacement_point_group_;
    // The molecule's original point group for restoration at the end.
    Ref<PointGroup> original_point_group_;
    // The molecule's original geometry for restoration at the end and
    //computing displacements.
    RefSCVector original_geometry_;
    // the cartesian displacement size in bohr
    double disp_;
    // the accuracy for gradient calculations
    double accuracy_;
    // the number of completed displacements
    int ndisp_;
    // the number of irreps in the displacement point group
    int nirrep_;
    // whether or not to attempt a restart
    int restart_;
    // the name of the restart file
    char *restart_file_;
    // whether or not to checkpoint
    int checkpoint_;
    // the name of the checkpoint file
    char *checkpoint_file_;
    // only do the totally symmetric displacements
    int only_totally_symmetric_;
    // eliminate the cubic terms by doing an extra displacement for
    //each of the totally symmetry coordinates
    int eliminate_cubic_terms_;
    // use the gradient at the initial geometry to remove first order terms
    // (important if not at equilibrium geometry)
    int do_null_displacement_;
    // print flag
    int debug_;
    // a basis for the symmetrized cartesian coordinates
    RefSCMatrix symbasis_;
    // the gradients at each of the displacements
    RefSCVector *gradients_;

    void get_disp(int disp, int &irrep, int &index, double &coef);
    void do_hess_for_irrep(int irrep,
                           const RefSymmSCMatrix &dhessian,
                           const RefSymmSCMatrix &xhessian);
    void init();
    void restart();
  public:
    FinDispMolecularHessian(const Ref<MolecularEnergy>&);
    FinDispMolecularHessian(const Ref<KeyVal>&);
    FinDispMolecularHessian(StateIn&);
    ~FinDispMolecularHessian();
    void save_data_state(StateOut&);

    /** These members are used to compute a cartesian hessian from
        gradients at finite displacements. */
    RefSymmSCMatrix compute_hessian_from_gradients();
    int ndisplace() const;
    int ndisplacements_done() const { return ndisp_; }
    RefSCMatrix displacements(int irrep) const;
    void displace(int disp);
    void original_geometry();
    void set_gradient(int disp, const RefSCVector &grad);
    void checkpoint_displacements(StateOut&);
    void restore_displacements(StateIn&);

    /** This returns the cartesian hessian.  If it has not yet been
        computed, it will be computed by finite displacements. */
    RefSymmSCMatrix cartesian_hessian();

    /// Set checkpoint option.
    void set_checkpoint(int c) { checkpoint_ = c; }
    /// Return the current value of the checkpoint option.
    int checkpoint() const { return checkpoint_; }

    void set_energy(const Ref<MolecularEnergy> &energy);
    MolecularEnergy* energy() const;

    Ref<SCMatrixKit> matrixkit() const { return mole_->matrixkit(); }
    RefSCDimension d3natom() const { return mole_->moldim(); }
};

}

#endif

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