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solvent.h
1 //
2 // solvent.h
3 //
4 // Copyright (C) 1997 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_solvent_h
29 #define _chemistry_qc_wfn_solvent_h
30
31 #ifdef __GNUC__
32 #pragma interface
33 #endif
34
35 #include <chemistry/solvent/bem.h>
36 #include <chemistry/qc/wfn/wfn.h>
37 #include <chemistry/qc/wfn/accum.h>
38
39 namespace sc {
40
41 class BEMSolventH: public AccumH {
42 private:
43 double gamma_;
44 int onebody_;
45 int normalize_q_;
46 int separate_surf_charges_;
47 int y_equals_j_;
48 int integrate_nelectron_;
49
50 Ref<Wavefunction> wfn_;
51 Ref<BEMSolvent> solvent_;
52
53 double **charge_positions_;
54 double **normals_;
55 double *efield_dot_normals_;
56 double *charges_;
57 double *charges_n_;
58 double enucsurf_;
59 double eelecsurf_;
60 double esurfsurf_;
61 double escalar_;
62 double ecavitation_;
63 double edisprep_;
64
65 public:
66 BEMSolventH(StateIn&);
67 BEMSolventH(const Ref<KeyVal>&);
68 virtual ~BEMSolventH();
69
70 void save_data_state(StateOut&);
71
72 void init(const Ref<Wavefunction>&);
73 void accum(const RefSymmSCMatrix& h);
74 void done();
75 void print_summary();
76
77 double e();
78 };
79
80 }
81
82 #endif
83
84 // Local Variables:
85 // mode: c++
86 // c-file-style: "CLJ"
87 // End: