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uscf.h
1 //
2 // uscf.h --- definition of the UnrestrictedSCF abstract base class
3 //
4 // Copyright (C) 1997 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_uscf_h
29 #define _chemistry_qc_scf_uscf_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
42 class UnrestrictedSCF: public SCF {
43 protected:
44 Ref<PointGroup> most_recent_pg_;
45 int user_occupations_;
46 int tnalpha_;
47 int tnbeta_;
48 int nirrep_;
49 int *nalpha_;
50 int *nbeta_;
51 int *initial_nalpha_;
52 int *initial_nbeta_;
53
54 AccResultRefSCMatrix oso_eigenvectors_beta_;
55 AccResultRefDiagSCMatrix eigenvalues_beta_;
56 ResultRefSymmSCMatrix focka_;
57 ResultRefSymmSCMatrix fockb_;
58
59 protected:
60 Ref<SCExtrapError> extrap_error();
61 // calculate the scf vector, returning the accuracy
62 double compute_vector(double&, double enuclear);
63 void initial_vector(int needv=1);
64
65 public:
66 UnrestrictedSCF(StateIn&);
67 UnrestrictedSCF(const Ref<KeyVal>&);
68 ~UnrestrictedSCF();
69
70 void save_data_state(StateOut&);
71
72 RefSCMatrix eigenvectors();
73 RefDiagSCMatrix eigenvalues();
74
75 RefSCMatrix oso_alpha_eigenvectors();
76 RefSCMatrix alpha_eigenvectors();
77 RefDiagSCMatrix alpha_eigenvalues();
78 RefSCMatrix oso_beta_eigenvectors();
79 RefSCMatrix beta_eigenvectors();
80 RefDiagSCMatrix beta_eigenvalues();
81
82 RefSymmSCMatrix alpha_density();
83 RefSymmSCMatrix beta_density();
84 RefSymmSCMatrix density();
85
86 void symmetry_changed();
87
88 double occupation(int, int);
89 double alpha_occupation(int, int);
90 double beta_occupation(int, int);
91
92 // both return 1
93 int spin_polarized();
94 int spin_unrestricted();
95
96 void print(std::ostream&o=ExEnv::out0()) const;
97
98 int n_fock_matrices() const;
102 RefSymmSCMatrix fock(int i);
105 RefSymmSCMatrix effective_fock();
106
110 void set_desired_value_accuracy(double eps);
111
112 protected:
113 // these are temporary data, so they should not be checkpointed
114 Ref<TwoBodyInt> tbi_;
115
116 RefSymmSCMatrix densa_;
117 RefSymmSCMatrix densb_;
118 RefSymmSCMatrix gmata_;
119 RefSymmSCMatrix gmatb_;
120 RefSymmSCMatrix diff_densa_;
121 RefSymmSCMatrix diff_densb_;
122
123 void set_occupations(const RefDiagSCMatrix&);
124 void set_occupations(const RefDiagSCMatrix&, const RefDiagSCMatrix&);
125
126 void init_vector();
127 void done_vector();
128 double new_density();
129 void reset_density();
130 double scf_energy();
131 Ref<SCExtrapData> extrap_data();
132
133 void init_gradient();
134 void done_gradient();
135 RefSymmSCMatrix lagrangian();
136 RefSymmSCMatrix gradient_density();
137
138 void init_hessian();
139 void done_hessian();
140
141 // The Hartree-Fock derivatives
142 void two_body_deriv_hf(double*grad,double exchange_fraction);
143 };
144
145 }
146
147 #endif
148
149 // Local Variables:
150 // mode: c++
151 // c-file-style: "ETS"
152 // End: