MPQC 2.3.1

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tcscf.h
1 //
2 // tcscf.h --- definition of the two-configuration 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_tcscf_h
29 #define _chemistry_qc_scf_tcscf_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 TCSCF: 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 double occa_;
51 double occb_;
52
53 double ci1_;
54 double ci2_;
55
56 ResultRefSymmSCMatrix focka_;
57 ResultRefSymmSCMatrix fockb_;
58 ResultRefSymmSCMatrix ka_;
59 ResultRefSymmSCMatrix kb_;
60
61 public:
62 TCSCF(StateIn&);
63 TCSCF(const Ref<KeyVal>&);
64 ~TCSCF();
65
66 void save_data_state(StateOut&);
67
68 void print(std::ostream&o=ExEnv::out0()) const;
69
70 double occupation(int ir, int vectornum);
71 double alpha_occupation(int irrep, int vectornum);
72 double beta_occupation(int irrep, int vectornum);
73
74 int n_fock_matrices() const;
75 RefSymmSCMatrix fock(int);
76 RefSymmSCMatrix effective_fock();
77 RefSymmSCMatrix density();
78 RefSymmSCMatrix alpha_density();
79 RefSymmSCMatrix beta_density();
80
81 void symmetry_changed();
82
83 int spin_polarized();
84
85 protected:
86 // these are temporary data, so they should not be checkpointed
87 RefSymmSCMatrix cl_dens_;
88 RefSymmSCMatrix cl_dens_diff_;
89 RefSymmSCMatrix op_densa_;
90 RefSymmSCMatrix op_densa_diff_;
91 RefSymmSCMatrix op_densb_;
92 RefSymmSCMatrix op_densb_diff_;
93
94 RefSymmSCMatrix ao_gmata_;
95 RefSymmSCMatrix ao_gmatb_;
96 RefSymmSCMatrix ao_ka_;
97 RefSymmSCMatrix ao_kb_;
98
99 RefSymmSCMatrix cl_hcore_;
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
124 }
125
126 #endif
127
128 // Local Variables:
129 // mode: c++
130 // c-file-style: "ETS"
131 // End: