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eht.h
1 //
2 // eht.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_eht_h
29 #define _chemistry_qc_wfn_eht_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/wfn/obwfn.h>
36
37 namespace sc {
38
39 /* This computes the extended Huckel energy and wavefunction. It is useful
40 as a quick initial guess for other one body wavefunctions. */
41 class ExtendedHuckelWfn: public OneBodyWavefunction {
42 private:
43 int nirrep_;
44 int *docc_;
45 int *socc_;
46 int total_charge_;
47 int user_occ_;
48
49 void fill_occ(const RefDiagSCMatrix &evals,
50 int ndocc, int *docc, int nsocc = 0, int *socc = 0);
51
52 void compute();
53
54 RefSymmSCMatrix h_eht_oso();
55
56 public:
57 ExtendedHuckelWfn(StateIn&);
58 ExtendedHuckelWfn(const Ref<KeyVal>&);
59 ~ExtendedHuckelWfn();
60
61 void save_data_state(StateOut&);
62
63 double occupation(int irrep, int vectornum);
64
65 RefSCMatrix oso_eigenvectors();
66 RefDiagSCMatrix eigenvalues();
67 RefSymmSCMatrix density();
68 int spin_polarized();
69 int spin_unrestricted();
70
71 int value_implemented() const;
72 };
73
74 }
75
76 #endif
77
78 // Local Variables:
79 // mode: c++
80 // c-file-style: "ETS"
81 // End: