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scfops.h
1 //
2 // scfden.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Edward Seidl <seidl@janed.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_scf_scfops_h
29 #define _chemistry_qc_scf_scfops_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <math/scmat/elemop.h>
36 #include <math/scmat/blocked.h>
37
38 #include <chemistry/qc/scf/scf.h>
39
40 namespace sc {
41
42 class SCFEnergy : public SCElementOp2 {
43 private:
44 double eelec;
45 int deferred_;
46
47 public:
48 SCFEnergy();
49 ~SCFEnergy();
50
51 int has_collect();
52 void defer_collect(int h);
53 void collect(const Ref<MessageGrp>&grp);
54 double result();
55 void reset();
56
57 void process(SCMatrixBlockIter&i, SCMatrixBlockIter&j);
58 };
59
60 class LevelShift : public BlockedSCElementOp {
61 protected:
62 SCF *scf_;
63 double shift;
64
65 public:
66 LevelShift(SCF*);
67 ~LevelShift();
68
69 int has_side_effects();
70 void set_shift(double);
71
72 void process(SCMatrixBlockIter&);
73 };
74
75 class ALevelShift : public LevelShift {
76 public:
77 ALevelShift(SCF*);
78 ~ALevelShift();
79 void process(SCMatrixBlockIter&);
80 };
81
82 class BLevelShift : public LevelShift {
83 public:
84 BLevelShift(SCF*);
85 ~BLevelShift();
86 void process(SCMatrixBlockIter&);
87 };
88
89 // MO lagrangian
90 // c o v
91 // c |FC|FC| 0|
92 // ----------
93 // o |FC|FO| 0|
94 // ----------
95 // v | 0| 0| 0|
96 //
97 class MOLagrangian : public BlockedSCElementOp2 {
98 private:
99 SCF *scf_;
100
101 public:
102 MOLagrangian(SCF* s);
103 ~MOLagrangian();
104
105 int has_side_effects();
106
107 void process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2);
108 };
109
110 }
111
112 #endif
113
114 // Local Variables:
115 // mode: c++
116 // c-file-style: "ETS"
117 // End: