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fdhess.h
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//
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// fdhess.h
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//
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// Copyright (C) 1997 Limit Point Systems, Inc.
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//
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// Author: Curtis Janssen <cljanss@limitpt.com>
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// Maintainer: LPS
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//
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// This file is part of the SC Toolkit.
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//
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// The SC Toolkit is free software; you can redistribute it and/or modify
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// it under the terms of the GNU Library General Public License as published by
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// the Free Software Foundation; either version 2, or (at your option)
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// any later version.
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//
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// The SC Toolkit is distributed in the hope that it will be useful,
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// but WITHOUT ANY WARRANTY; without even the implied warranty of
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// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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// GNU Library General Public License for more details.
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//
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// You should have received a copy of the GNU Library General Public License
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// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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//
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// The U.S. Government is granted a limited license as per AL 91-7.
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//
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#ifndef _chemistry_molecule_fdhess_h
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#define _chemistry_molecule_fdhess_h
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#ifdef __GNUC__
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#pragma interface
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#endif
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#include <iostream>
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#include <chemistry/molecule/hess.h>
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#include <chemistry/molecule/energy.h>
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namespace
sc {
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class
FinDispMolecularHessian
:
public
MolecularHessian
{
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protected
:
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Ref<MolecularEnergy>
mole_;
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// In case molecule must be given in lower symmetry, its actual
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// symmetry and the symmetry used to compute displacements is this
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Ref<PointGroup>
displacement_point_group_;
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// The molecule's original point group for restoration at the end.
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Ref<PointGroup>
original_point_group_;
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// The molecule's original geometry for restoration at the end and
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//computing displacements.
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RefSCVector
original_geometry_;
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// the cartesian displacement size in bohr
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double
disp_;
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// the accuracy for gradient calculations
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double
accuracy_;
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// the number of completed displacements
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int
ndisp_;
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// the number of irreps in the displacement point group
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int
nirrep_;
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// whether or not to attempt a restart
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int
restart_;
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// the name of the restart file
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char
*restart_file_;
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// whether or not to checkpoint
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int
checkpoint_;
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// the name of the checkpoint file
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char
*checkpoint_file_;
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// only do the totally symmetric displacements
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int
only_totally_symmetric_;
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// eliminate the cubic terms by doing an extra displacement for
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//each of the totally symmetry coordinates
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int
eliminate_cubic_terms_;
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// use the gradient at the initial geometry to remove first order terms
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// (important if not at equilibrium geometry)
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int
do_null_displacement_;
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// print flag
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int
debug_;
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// a basis for the symmetrized cartesian coordinates
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RefSCMatrix
symbasis_;
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// the gradients at each of the displacements
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RefSCVector
*gradients_;
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void
get_disp(
int
disp,
int
&irrep,
int
&index,
double
&coef);
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void
do_hess_for_irrep(
int
irrep,
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const
RefSymmSCMatrix
&dhessian,
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const
RefSymmSCMatrix
&xhessian);
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void
init();
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void
restart();
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public
:
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FinDispMolecularHessian
(
const
Ref<MolecularEnergy>
&);
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FinDispMolecularHessian
(
const
Ref<KeyVal>
&);
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FinDispMolecularHessian
(
StateIn
&);
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~
FinDispMolecularHessian
();
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void
save_data_state
(
StateOut
&);
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RefSymmSCMatrix
compute_hessian_from_gradients
();
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int
ndisplace()
const
;
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int
ndisplacements_done()
const
{
return
ndisp_; }
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RefSCMatrix
displacements(
int
irrep)
const
;
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void
displace(
int
disp);
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void
original_geometry();
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void
set_gradient(
int
disp,
const
RefSCVector
&grad);
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void
checkpoint_displacements(
StateOut
&);
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void
restore_displacements(
StateIn
&);
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RefSymmSCMatrix
cartesian_hessian
();
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void
set_checkpoint
(
int
c) { checkpoint_ = c; }
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int
checkpoint
()
const
{
return
checkpoint_; }
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void
set_energy
(
const
Ref<MolecularEnergy>
&
energy
);
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MolecularEnergy
*
energy
()
const
;
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Ref<SCMatrixKit>
matrixkit()
const
{
return
mole_->
matrixkit
(); }
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RefSCDimension d3natom()
const
{
return
mole_->moldim(); }
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};
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}
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#endif
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// Local Variables:
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// mode: c++
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// c-file-style: "CLJ"
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// End:
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