MPQC  2.3.1
hess.h
1 //
2 // hess.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_hess_h
29 #define _chemistry_molecule_hess_h
30 
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34 
35 #include <iostream>
36 
37 #include <chemistry/molecule/molecule.h>
38 #include <chemistry/molecule/coor.h>
39 
40 namespace sc {
41 
42 class MolecularEnergy;
43 
47 class MolecularHessian: virtual public SavableState {
48  protected:
49  Ref<Molecule> mol_;
50  RefSCDimension d3natom_;
51  Ref<SCMatrixKit> matrixkit_;
52  public:
67 
68  RefSCDimension d3natom();
69  Ref<SCMatrixKit> matrixkit() const { return matrixkit_; }
70 
72  virtual RefSymmSCMatrix cartesian_hessian() = 0;
73 
77  virtual void set_energy(const Ref<MolecularEnergy> &energy);
80  virtual MolecularEnergy* energy() const;
81 
85  Ref<PointGroup> pg = 0,
86  Ref<SCMatrixKit> kit = 0);
87 
89  static void write_cartesian_hessian(const char *filename,
90  const Ref<Molecule> &m,
91  const RefSymmSCMatrix &hess);
92 
94  static void read_cartesian_hessian(const char *filename,
95  const Ref<Molecule> &m,
96  const RefSymmSCMatrix &hess);
97 };
98 
99 
103  protected:
104  char *filename_;
105  public:
122  void save_data_state(StateOut&);
123 
126 };
127 
131  protected:
132  Ref<MolecularCoor> coor_;
133  public:
151  void save_data_state(StateOut&);
152 
155 };
156 
160  protected:
161  double diag_;
162  public:
178  void save_data_state(StateOut&);
179 
182 };
183 
184 }
185 
186 #endif
187 
188 // Local Variables:
189 // mode: c++
190 // c-file-style: "CLJ"
191 // End:

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