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:
104