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clhf.h
1 //
2 // clhf.h --- definition of the closed shell Hartree-Fock SCF class
3 //
4 // Copyright (C) 1996 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_clhf_h
29 #define _chemistry_qc_scf_clhf_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/scf/clscf.h>
36
37 namespace sc {
38
39 // //////////////////////////////////////////////////////////////////////////
40
42 class CLHF: public CLSCF {
43 public:
44 CLHF(StateIn&);
45 CLHF(const Ref<KeyVal>&);
46 ~CLHF();
47
48 void save_data_state(StateOut&);
49
50 void print(std::ostream&o=ExEnv::out0()) const;
51
52 void two_body_energy(double &ec, double &ex);
53
54 int value_implemented() const;
55 int gradient_implemented() const;
56
57 protected:
58 void ao_fock(double accuracy);
59 void two_body_deriv(double*);
60 };
61
62 }
63
64 #endif
65
66 // Local Variables:
67 // mode: c++
68 // c-file-style: "ETS"
69 // End: