MPQC 2.3.1

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accum.h
1 //
2 // accum.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_qc_wfn_accum_h
29 #define _chemistry_qc_wfn_accum_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/wfn/wfn.h>
36
37 namespace sc {
38
39 // //////////////////////////////////////////////////////////////////////////
40
41 // computes additions to H
42 class AccumH: virtual public SavableState {
43 protected:
44 Ref<Wavefunction> wfn_;
45
46 public:
47 AccumH();
48 AccumH(StateIn&);
49 AccumH(const Ref<KeyVal>&);
50 virtual ~AccumH();
51
52 void save_data_state(StateOut&);
53
54 virtual void init(const Ref<Wavefunction>&);
55 virtual void accum(const RefSymmSCMatrix& h) =0;
56 virtual void print_summary();
57 virtual void done();
58
59 // Returns the scalar contribution to the energy.
60 // Available only after accum is called.
61 virtual double e();
62 };
63
64
65 class AccumHNull: public AccumH {
66 public:
67 AccumHNull();
68 AccumHNull(StateIn&);
69 AccumHNull(const Ref<KeyVal>&);
70 ~AccumHNull();
71
72 void save_data_state(StateOut&);
73
74 void accum(const RefSymmSCMatrix& h);
75 };
76
77 class SumAccumH: public AccumH {
78 protected:
79 int n_;
80 Ref<AccumH> *accums_;
81
82 public:
83 SumAccumH(StateIn&);
84 SumAccumH(const Ref<KeyVal>&);
85 ~SumAccumH();
86
87 void save_data_state(StateOut&);
88
89 void init(const Ref<Wavefunction>&);
90 void accum(const RefSymmSCMatrix& h);
91 void done();
92
93 double e();
94 };
95
96 }
97
98 #endif
99
100 // Local Variables:
101 // mode: c++
102 // c-file-style: "ETS"
103 // End: