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uhf.h
1 //
2 // uhf.h --- definition of the unrestricted Hartree-Fock 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_uhf_h
29 #define _chemistry_qc_scf_uhf_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/qc/scf/uscf.h>
36
37 namespace sc {
38
39 // //////////////////////////////////////////////////////////////////////////
40
44 class UHF: public UnrestrictedSCF {
45 public:
46 UHF(StateIn&);
51 UHF(const Ref<KeyVal>&);
52 ~UHF();
53
54 void save_data_state(StateOut&);
55
56 void print(std::ostream&o=ExEnv::out0()) const;
57
58 void two_body_energy(double &ec, double &ex);
59
60 int value_implemented() const;
61 int gradient_implemented() const;
62
63 protected:
64 void ao_fock(double accuracy);
65 void two_body_deriv(double*);
66 };
67
68 }
69
70 #endif
71
72 // Local Variables:
73 // mode: c++
74 // c-file-style: "ETS"
75 // End: