MPQC 2.3.1

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hsosks.h
1 //
2 // hsosks.h --- definition of the restricted open shell Kohn-Sham SCF class
3 // derived from clks.h
4 //
5 // Copyright (C) 1997 Limit Point Systems, Inc.
6 //
7 // Author: Edward Seidl <seidl@janed.com>
8 // Maintainer: LPS
9 //
10 // This file is part of the SC Toolkit.
11 //
12 // The SC Toolkit is free software; you can redistribute it and/or modify
13 // it under the terms of the GNU Library General Public License as published by
14 // the Free Software Foundation; either version 2, or (at your option)
15 // any later version.
16 //
17 // The SC Toolkit is distributed in the hope that it will be useful,
18 // but WITHOUT ANY WARRANTY; without even the implied warranty of
19 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
20 // GNU Library General Public License for more details.
21 //
22 // You should have received a copy of the GNU Library General Public License
23 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
24 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
25 //
26 // The U.S. Government is granted a limited license as per AL 91-7.
27 //
28
29 #ifndef _chemistry_qc_dft_hsosks_h
30 #define _chemistry_qc_dft_hsosks_h
31
32 #ifdef __GNUC__
33 #pragma interface
34 #endif
35
36 #include <chemistry/qc/scf/hsosscf.h>
37 #include <chemistry/qc/dft/integrator.h>
38 #include <chemistry/qc/dft/functional.h>
39
40 namespace sc {
41
42 // //////////////////////////////////////////////////////////////////////////
43
48 class HSOSKS: public HSOSSCF {
49 protected:
50 Ref<DenIntegrator> integrator_;
51 Ref<DenFunctional> functional_;
52 RefSymmSCMatrix vxc_a_;
53 RefSymmSCMatrix vxc_b_;
54
55 RefSymmSCMatrix cl_vxc();
56 RefSymmSCMatrix op_vxc();
57
58 public:
59 HSOSKS(StateIn&);
74 HSOSKS(const Ref<KeyVal>&);
75 ~HSOSKS();
76
77 void save_data_state(StateOut&);
78
79 void print(std::ostream&o=ExEnv::out0()) const;
80
81 void two_body_energy(double &ec, double &ex);
82
83 int value_implemented() const;
84 int gradient_implemented() const;
85
86 protected:
87 void ao_fock(double accuracy);
88 double exc_;
89 double scf_energy();
90 Ref<SCExtrapData> extrap_data();
91 RefSymmSCMatrix effective_fock();
92
93 void init_vector();
94 void done_vector();
95
96 void two_body_deriv(double*);
97
98 RefSymmSCMatrix lagrangian();
99 };
100
101 }
102
103 #endif
104
105 // Local Variables:
106 // mode: c++
107 // c-file-style: "ETS"
108 // End: