MPQC 2.3.1
fdhess.h
1//
2// fdhess.h
3//
4// Copyright (C) 1997 Limit Point Systems, Inc.
5//
6// Author: Curtis Janssen <cljanss@limitpt.com>
7// Maintainer: LPS
8//
9// This file is part of the SC Toolkit.
10//
11// The SC Toolkit is free software; you can redistribute it and/or modify
12// it under the terms of the GNU Library General Public License as published by
13// the Free Software Foundation; either version 2, or (at your option)
14// any later version.
15//
16// The SC Toolkit is distributed in the hope that it will be useful,
17// but WITHOUT ANY WARRANTY; without even the implied warranty of
18// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19// GNU Library General Public License for more details.
20//
21// You should have received a copy of the GNU Library General Public License
22// along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24//
25// The U.S. Government is granted a limited license as per AL 91-7.
26//
27
28#ifndef _chemistry_molecule_fdhess_h
29#define _chemistry_molecule_fdhess_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <iostream>
36
37#include <chemistry/molecule/hess.h>
38#include <chemistry/molecule/energy.h>
39
40namespace sc {
41
46 protected:
48 // In case molecule must be given in lower symmetry, its actual
49 // symmetry and the symmetry used to compute displacements is this
50 Ref<PointGroup> displacement_point_group_;
51 // The molecule's original point group for restoration at the end.
52 Ref<PointGroup> original_point_group_;
53 // The molecule's original geometry for restoration at the end and
54 //computing displacements.
55 RefSCVector original_geometry_;
56 // the cartesian displacement size in bohr
57 double disp_;
58 // the accuracy for gradient calculations
59 double accuracy_;
60 // the number of completed displacements
61 int ndisp_;
62 // the number of irreps in the displacement point group
63 int nirrep_;
64 // whether or not to attempt a restart
65 int restart_;
66 // the name of the restart file
67 char *restart_file_;
68 // whether or not to checkpoint
69 int checkpoint_;
70 // the name of the checkpoint file
71 char *checkpoint_file_;
72 // only do the totally symmetric displacements
73 int only_totally_symmetric_;
74 // eliminate the cubic terms by doing an extra displacement for
75 //each of the totally symmetry coordinates
76 int eliminate_cubic_terms_;
77 // use the gradient at the initial geometry to remove first order terms
78 // (important if not at equilibrium geometry)
79 int do_null_displacement_;
80 // print flag
81 int debug_;
82 // a basis for the symmetrized cartesian coordinates
83 RefSCMatrix symbasis_;
84 // the gradients at each of the displacements
85 RefSCVector *gradients_;
86
87 void get_disp(int disp, int &irrep, int &index, double &coef);
88 void do_hess_for_irrep(int irrep,
89 const RefSymmSCMatrix &dhessian,
90 const RefSymmSCMatrix &xhessian);
91 void init();
92 void restart();
93 public:
154
158 int ndisplace() const;
159 int ndisplacements_done() const { return ndisp_; }
160 RefSCMatrix displacements(int irrep) const;
161 void displace(int disp);
162 void original_geometry();
163 void set_gradient(int disp, const RefSCVector &grad);
164 void checkpoint_displacements(StateOut&);
165 void restore_displacements(StateIn&);
166
170
172 void set_checkpoint(int c) { checkpoint_ = c; }
174 int checkpoint() const { return checkpoint_; }
175
178
179 Ref<SCMatrixKit> matrixkit() const { return mole_->matrixkit(); }
180 RefSCDimension d3natom() const { return mole_->moldim(); }
181};
182
183}
184
185#endif
186
187// Local Variables:
188// mode: c++
189// c-file-style: "CLJ"
190// End:
Computes the molecular hessian by finite displacements of gradients.
Definition fdhess.h:45
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RefSymmSCMatrix compute_hessian_from_gradients()
These members are used to compute a cartesian hessian from gradients at finite displacements.
RefSymmSCMatrix cartesian_hessian()
This returns the cartesian hessian.
void set_checkpoint(int c)
Set checkpoint option.
Definition fdhess.h:172
FinDispMolecularHessian(const Ref< KeyVal > &)
The FinDispMolecularHessian KeyVal constructor is used to generate a FinDispMolecularHessian object f...
MolecularEnergy * energy() const
This returns a MolecularEnergy object, if used by this specialization.
int checkpoint() const
Return the current value of the checkpoint option.
Definition fdhess.h:174
void set_energy(const Ref< MolecularEnergy > &energy)
Some MolecularHessian specializations require a molecular energy object.
The MolecularEnergy abstract class inherits from the Function class.
Definition energy.h:48
MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy wit...
Definition hess.h:47
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition dim.h:156
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition matrix.h:135
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

Generated at Fri Dec 2 2022 21:09:13 for MPQC 2.3.1 using the documentation package Doxygen 1.9.8.