fdhess.h
//
// fdhess.h
//
// Copyright (C) 1997 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 _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 {
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&);
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&);
RefSymmSCMatrix cartesian_hessian();
void set_checkpoint(int c) { checkpoint_ = c; }
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
// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: