MPQC 2.3.1
taylor.h
1//
2// taylor.h
3//
4// Copyright (C) 1996 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_taylor_h
29#define _chemistry_molecule_taylor_h
30
31#ifdef __GNUC__
32#pragma interface
33#endif
34
35#include <chemistry/molecule/energy.h>
36#include <chemistry/molecule/coor.h>
37
38namespace sc {
39
40// the molecular energy as a taylor expansion
42 private:
43 // the coordinates
44 Ref<SetIntCoor> coordinates_;
45
46 // The force constants (only the unique ones are given) to arbitrary
47 // order. If nonunique force constants are put here, then the answer
48 // will be wrong
49 std::vector<std::vector<int> > force_constant_index_;
50 std::vector<double> force_constant_value_;
51
52 // the dimension of coordinates_;
53 RefSCDimension dim_;
54
55 // the expansion point
56 RefSCVector expansion_point_;
57
58 // the energy at the expansion point
59 double e0_;
60
61 // the maximum order derivative that can be computed
62 int maxorder_;
63 public:
68 void print(std::ostream& = ExEnv::out0()) const;
69 void compute();
70 int value_implemented() const;
71 int gradient_implemented() const;
72 int hessian_implemented() const;
73};
74
75}
76
77#endif
78
79// Local Variables:
80// mode: c++
81// c-file-style: "CLJ"
82// End:
static std::ostream & out0()
Return an ostream that writes from node 0.
The MolecularEnergy abstract class inherits from the Function class.
Definition energy.h:48
The RefSCDimension class is a smart pointer to an SCDimension specialization.
Definition dim.h:156
The RefSCVector class is a smart pointer to an SCVector specialization.
Definition matrix.h:55
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
Definition taylor.h:41
void compute()
Recompute at least the results that have compute true and are not already computed.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
int value_implemented() const
Information about the availability of values, gradients, and hessians.
void print(std::ostream &=ExEnv::out0()) const
Print information about the object.

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