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obwfn.h
1 //
2 // obwfn.h
3 //
4 // Copyright (C) 1996 Limit Point Systems, Inc.
5 //
6 // Author: Curtis Janssen <cljanss@limitpt.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_wfn_obwfn_h
29 #define _chemistry_qc_wfn_obwfn_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/wfn/wfn.h>
36
37 namespace sc {
38
41 class OneBodyWavefunction: public Wavefunction {
42 protected:
43 ResultRefSymmSCMatrix density_;
44 AccResultRefSCMatrix oso_eigenvectors_;
45 AccResultRefDiagSCMatrix eigenvalues_;
46 int nirrep_;
47 int *nvecperirrep_;
48 double *occupations_;
49 double *alpha_occupations_;
50 double *beta_occupations_;
51
52 void init_sym_info();
53
54 // oldocc is converted to newocc using the correlation
55 // table between initial_pg_ and the current point group
56 // returns 1 if successful and 0 otherwise. newocc is
57 // delete[]'ed and new'ed.
58 int form_occupations(int *&newocc, const int *oldocc);
59
60 public:
61 OneBodyWavefunction(StateIn&);
72 OneBodyWavefunction(const Ref<KeyVal>&);
73 ~OneBodyWavefunction();
74
75 void save_data_state(StateOut&);
76
77 int nelectron();
78
81 void set_desired_value_accuracy(double eps);
82
83 // Following is a proposed interface to make the meaning of
84 // the various transformation matrices less confusing.
85 // /** These members give metrics and basis transformations
86 // using the covariant/contravariant tensor notation. */
87 // //@{
88 // /** Returns the transformation matrix that converts
89 // a contravariant SO tensor index to a contravariant
90 // MO tensor index.
91 // */
92 // RefSCMatrix t_mo_so_I_J();
93 // /** Returns the transformation matrix that converts a covariant SO
94 // tensor index to a covariant MO tensor index.
95 // */
96 // RefSCMatrix t_mo_so_i_j();
97 // /** Returns the transformation matrix that converts
98 // a contravariant MO tensor index to a contravariant
99 // SO tensor index.
100 // */
101 // RefSCMatrix t_mo_so_I_J();
102 // /** Returns the transformation matrix that converts a covariant MO
103 // tensor index to a covariant SO tensor index.
104 // */
105 // RefSCMatrix t_mo_so_i_j();
106 // /** Returns the metric for converting a covariant SO index into
107 // a contravariant one. */
108 // RefSCMatrix g_so_I_j();
109 // /** Returns the metric for converting a contravariant SO index into
110 // a covariant one. */
111 // RefSCMatrix g_so_i_J();
112 // //@}
113
115 RefSCMatrix so_to_mo();
117 RefSCMatrix orthog_so_to_mo();
119 RefSCMatrix mo_to_so();
122 RefSCMatrix mo_to_orthog_so();
123
125 RefSCMatrix eigenvectors();
128 virtual RefSCMatrix oso_eigenvectors() = 0;
130 virtual RefDiagSCMatrix eigenvalues() = 0;
133 virtual double occupation(int irrep, int vectornum) = 0;
136 double occupation(int vectornum);
137
139 virtual int spin_unrestricted() = 0;
140
143 virtual double alpha_occupation(int irrep, int vectornum);
146 virtual double beta_occupation(int irrep, int vectornum);
149 double alpha_occupation(int vectornum);
152 double beta_occupation(int vectornum);
153
154 // Return alpha and beta electron densities
155 virtual RefSCMatrix oso_alpha_eigenvectors();
156 virtual RefSCMatrix oso_beta_eigenvectors();
157 virtual RefSCMatrix alpha_eigenvectors();
158 virtual RefSCMatrix beta_eigenvectors();
159 virtual RefDiagSCMatrix alpha_eigenvalues();
160 virtual RefDiagSCMatrix beta_eigenvalues();
161
162 virtual RefDiagSCMatrix
163 projected_eigenvalues(const Ref<OneBodyWavefunction>&, int alp=1);
166 virtual RefSCMatrix projected_eigenvectors(const Ref<OneBodyWavefunction>&,
167 int alp=1);
170 virtual RefSCMatrix hcore_guess();
174 virtual RefSCMatrix hcore_guess(RefDiagSCMatrix &val);
175
176 void symmetry_changed();
177
178 double orbital(const SCVector3& r, int iorb);
179 double orbital_density(const SCVector3& r, int iorb, double* orbval = 0);
180
181 void print(std::ostream&o=ExEnv::out0()) const;
182 };
183
184
185 // This is useful as an initial guess for other one body wavefunctions
186 class HCoreWfn: public OneBodyWavefunction {
187 private:
188 int nirrep_;
189 int *docc_;
190 int *socc_;
191 int total_charge_;
192 int user_occ_;
193
194 void fill_occ(const RefDiagSCMatrix &evals,
195 int ndocc, int *docc, int nsocc = 0, int *socc = 0);
196
197 void compute();
198
199 public:
200 HCoreWfn(StateIn&);
201 HCoreWfn(const Ref<KeyVal>&);
202 ~HCoreWfn();
203
204 void save_data_state(StateOut&);
205
206 double occupation(int irrep, int vectornum);
207
208 RefSCMatrix oso_eigenvectors();
209 RefDiagSCMatrix eigenvalues();
210 RefSymmSCMatrix density();
211 int spin_polarized();
212 int spin_unrestricted();
213
214 int value_implemented() const;
215 };
216
217 }
218
219 #endif
220
221 // Local Variables:
222 // mode: c++
223 // c-file-style: "ETS"
224 // End: