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osshf.h
1 //
2 // osshf.h --- definition of the open shell singlet Hartree-Fock SCF 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_osshf_h
29 #define _chemistry_qc_scf_osshf_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/scf/ossscf.h>
36
37 namespace sc {
38
39 // //////////////////////////////////////////////////////////////////////////
40
41 class OSSHF: public OSSSCF {
42 public:
43 OSSHF(StateIn&);
44 OSSHF(const Ref<KeyVal>&);
45 ~OSSHF();
46
47 void save_data_state(StateOut&);
48
49 void print(std::ostream&o=ExEnv::out0()) const;
50
51 void two_body_energy(double &ec, double &ex);
52
53 int value_implemented() const;
54 int gradient_implemented() const;
55
56 protected:
57 void ao_fock(double accuracy);
58 void two_body_deriv(double*);
59 };
60
61 }
62
63 #endif
64
65 // Local Variables:
66 // mode: c++
67 // c-file-style: "ETS"
68 // End: