MPQC  3.0.0-alpha
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 #include <math/scmat/elemop.h>
32 #include <math/scmat/blocked.h>
33 
34 #include <chemistry/qc/scf/scf.h>
35 
36 namespace sc {
37 
38 class SCFEnergy : public SCElementOp2 {
39  private:
40  double eelec;
41  int deferred_;
42 
43  public:
44  SCFEnergy();
45  ~SCFEnergy();
46 
47  int has_collect();
48  void defer_collect(int h);
49  void collect(const Ref<MessageGrp>&grp);
50  double result();
51  void reset();
52 
53  void process(SCMatrixBlockIter&i, SCMatrixBlockIter&j);
54 };
55 
57  protected:
58  SCF *scf_;
59  double shift;
60 
61  public:
62  LevelShift(SCF*);
63  ~LevelShift();
64 
65  int has_side_effects();
66  void set_shift(double);
67 
69 };
70 
71 class ALevelShift : public LevelShift {
72  public:
73  ALevelShift(SCF*);
74  ~ALevelShift();
76 };
77 
78 class BLevelShift : public LevelShift {
79  public:
80  BLevelShift(SCF*);
81  ~BLevelShift();
83 };
84 
85 // MO lagrangian
86 // c o v
87 // c |FC|FC| 0|
88 // ----------
89 // o |FC|FO| 0|
90 // ----------
91 // v | 0| 0| 0|
92 //
94  private:
95  SCF *scf_;
96 
97  public:
98  MOLagrangian(SCF* s);
99  ~MOLagrangian();
100 
101  int has_side_effects();
102 
103  void process(SCMatrixBlockIter& bi1, SCMatrixBlockIter& bi2);
104 };
105 
106 }
107 
108 #endif
109 
110 // Local Variables:
111 // mode: c++
112 // c-file-style: "ETS"
113 // 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:51
sc::ALevelShift
Definition: scfops.h:71
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:159
sc::BLevelShift
Definition: scfops.h:78
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
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:93
sc::BlockedSCElementOp
Definition: blocked.h:344
sc::LevelShift
Definition: scfops.h:56
sc::SCMatrixBlockIter
The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
Definition: blkiter.h:46
sc::BlockedSCElementOp2
Definition: blocked.h:354
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
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::SCFEnergy
Definition: scfops.h:38
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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