MPQC 2.3.1

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ossscf.h
1 //
2 // ossscf.h --- definition of the open shell singlet 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_ossscf_h
29 #define _chemistry_qc_scf_ossscf_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
41 class OSSSCF: public SCF {
42 protected:
43 int user_occupations_;
44 int tndocc_;
45 int nirrep_;
46 int *ndocc_;
47 int osa_;
48 int osb_;
49
50 ResultRefSymmSCMatrix cl_fock_;
51 ResultRefSymmSCMatrix op_focka_;
52 ResultRefSymmSCMatrix op_fockb_;
53
54 public:
55 OSSSCF(StateIn&);
56 OSSSCF(const Ref<KeyVal>&);
57 ~OSSSCF();
58
59 void save_data_state(StateOut&);
60
61 void print(std::ostream&o=ExEnv::out0()) const;
62
63 double occupation(int ir, int vectornum);
64 double alpha_occupation(int irrep, int vectornum);
65 double beta_occupation(int irrep, int vectornum);
66
67 int n_fock_matrices() const;
68 RefSymmSCMatrix fock(int);
69 RefSymmSCMatrix effective_fock();
70 RefSymmSCMatrix density();
71 RefSymmSCMatrix alpha_density();
72 RefSymmSCMatrix beta_density();
73
74 void symmetry_changed();
75
76 int spin_polarized();
77
78 protected:
79 // these are temporary data, so they should not be checkpointed
80 RefSymmSCMatrix cl_dens_;
81 RefSymmSCMatrix cl_dens_diff_;
82 RefSymmSCMatrix cl_gmat_;
83 RefSymmSCMatrix op_densa_;
84 RefSymmSCMatrix op_densa_diff_;
85 RefSymmSCMatrix op_gmata_;
86 RefSymmSCMatrix op_densb_;
87 RefSymmSCMatrix op_densb_diff_;
88 RefSymmSCMatrix op_gmatb_;
89
90 RefSymmSCMatrix cl_hcore_;
91
92 void set_occupations(const RefDiagSCMatrix& evals);
93
94 // scf things
95 void init_vector();
96 void done_vector();
97 void reset_density();
98 double new_density();
99 double scf_energy();
100
101 Ref<SCExtrapData> extrap_data();
102
103 // gradient things
104 void init_gradient();
105 void done_gradient();
106
107 RefSymmSCMatrix lagrangian();
108 RefSymmSCMatrix gradient_density();
109
110 // hessian things
111 void init_hessian();
112 void done_hessian();
113 };
114
115 }
116
117 #endif
118
119 // Local Variables:
120 // mode: c++
121 // c-file-style: "ETS"
122 // End: