MPQC 2.3.1

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mp2extrap.h
1 //
2 // mp2extrap.h
3 //
4 // Copyright (C) 1998 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_qc_mbpt_mp2extrap_h
29 #define _chemistry_qc_mbpt_mp2extrap_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/molecule/energy.h>
36
37 namespace sc {
38
39 class MP2BasisExtrap: public SumMolecularEnergy {
40 protected:
41 void compute();
42 public:
43 MP2BasisExtrap(const Ref<KeyVal> &);
44 MP2BasisExtrap(StateIn&);
45 ~MP2BasisExtrap();
46
47 void save_data_state(StateOut&);
48 };
49
50 }
51
52 #endif
53
54 // Local Variables:
55 // mode: c++
56 // c-file-style: "CLJ"
57 // End: