MPQC  2.3.1
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:
sc::BEMSolventH::save_data_state
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
sc::RefSymmSCMatrix
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition: matrix.h:261
sc::Ref
A template class that maintains references counts.
Definition: ref.h:332
sc::BEMSolventH
Definition: solvent.h:41
sc::StateIn
Restores objects that derive from SavableState.
Definition: statein.h:70
sc::AccumH
Definition: accum.h:42
sc::StateOut
Serializes objects that derive from SavableState.
Definition: stateout.h:61
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