MPQC  2.3.1
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 
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 
73 };
74 
75 class ALevelShift : public LevelShift {
76  public:
77  ALevelShift(SCF*);
78  ~ALevelShift();
80 };
81 
82 class BLevelShift : public LevelShift {
83  public:
84  BLevelShift(SCF*);
85  ~BLevelShift();
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 //
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:
sc::SCF
The SCF class is the base for all classes that use a self-consistent field procedure to solve an effe...
Definition: scf.h:49
sc::ALevelShift
Definition: scfops.h:75
sc::LevelShift::has_side_effects
int has_side_effects()
By default this returns nonzero.
sc::SCElementOp2
The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treat...
Definition: elemop.h:125
sc::BLevelShift
Definition: scfops.h:82
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::LevelShift::process
void process(SCMatrixBlockIter &)
This is the fallback routine to process blocks and is called by process_spec members that are not ove...
sc::MOLagrangian
Definition: scfops.h:97
sc::BlockedSCElementOp
Definition: blocked.h:312
sc::LevelShift
Definition: scfops.h:60
sc::SCMatrixBlockIter
The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
Definition: blkiter.h:50
sc::BlockedSCElementOp2
Definition: blocked.h:322
sc::ALevelShift::process
void process(SCMatrixBlockIter &)
This is the fallback routine to process blocks and is called by process_spec members that are not ove...
sc::SCFEnergy
Definition: scfops.h:42
sc::BLevelShift::process
void process(SCMatrixBlockIter &)
This is the fallback routine to process blocks and is called by process_spec members that are not ove...

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