MPQC  2.3.1
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. */
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:
60 
62 
63  double occupation(int irrep, int vectornum);
64 
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:

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