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
39namespace sc {
40
41class 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
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
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:
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61

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