MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

clscf.h
1 //
2 // clscf.h --- definition of the closed shell SCF class
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_clscf_h
29 #define _chemistry_qc_scf_clscf_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/scf/scf.h>
36
37 namespace sc {
38
39 // //////////////////////////////////////////////////////////////////////////
40
43 class CLSCF: public SCF {
44 protected:
45 Ref<PointGroup> most_recent_pg_;
46 int user_occupations_;
47 int tndocc_;
48 int nirrep_;
49 int *initial_ndocc_;
50 int *ndocc_;
51
52 ResultRefSymmSCMatrix cl_fock_;
53
54 public:
55 CLSCF(StateIn&);
70 CLSCF(const Ref<KeyVal>&);
71 ~CLSCF();
72
73 void save_data_state(StateOut&);
74
75 void print(std::ostream&o=ExEnv::out0()) const;
76
77 double occupation(int irrep, int vectornum);
78
79 int n_fock_matrices() const;
84 RefSymmSCMatrix fock(int i);
86 RefSymmSCMatrix effective_fock();
87
88 RefSymmSCMatrix density();
89
90 void symmetry_changed();
91
92 // returns 0
93 int spin_polarized();
94
95 protected:
96 // these are temporary data, so they should not be checkpointed
97 RefSymmSCMatrix cl_dens_;
98 RefSymmSCMatrix cl_dens_diff_;
99 RefSymmSCMatrix cl_gmat_;
100
101 void set_occupations(const RefDiagSCMatrix& evals);
102
103 // scf things
104 void init_vector();
105 void done_vector();
106 void reset_density();
107 double new_density();
108 double scf_energy();
109
110 Ref<SCExtrapData> extrap_data();
111
112 // gradient things
113 void init_gradient();
114 void done_gradient();
115
116 RefSymmSCMatrix lagrangian();
117 RefSymmSCMatrix gradient_density();
118
119 // hessian things
120 void init_hessian();
121 void done_hessian();
122
123 // The Hartree-Fock derivatives
124 void two_body_deriv_hf(double*grad,double exchange_fraction);
125 };
126
127 }
128
129 #endif
130
131 // Local Variables:
132 // mode: c++
133 // c-file-style: "ETS"
134 // End: