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<hr><h1>solvent.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// solvent.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1997 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_wfn_solvent_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_wfn_solvent_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <chemistry/solvent/bem.h></font>
00036 <font class="preprocessor">#include <chemistry/qc/wfn/wfn.h></font>
00037 <font class="preprocessor">#include <chemistry/qc/wfn/accum.h></font>
00038
00039 <font class="keyword">namespace </font>sc {
00040
00041 <font class="keyword">class </font>BEMSolventH: <font class="keyword">public</font> AccumH {
00042 <font class="keyword">private</font>:
00043 <font class="keywordtype">double</font> gamma_;
00044 <font class="keywordtype">int</font> onebody_;
00045 <font class="keywordtype">int</font> normalize_q_;
00046 <font class="keywordtype">int</font> separate_surf_charges_;
00047 <font class="keywordtype">int</font> y_equals_j_;
00048 <font class="keywordtype">int</font> integrate_nelectron_;
00049
00050 Ref<Wavefunction> wfn_;
00051 Ref<BEMSolvent> solvent_;
00052
00053 <font class="keywordtype">double</font> **charge_positions_;
00054 <font class="keywordtype">double</font> **normals_;
00055 <font class="keywordtype">double</font> *efield_dot_normals_;
00056 <font class="keywordtype">double</font> *charges_;
00057 <font class="keywordtype">double</font> *charges_n_;
00058 <font class="keywordtype">double</font> enucsurf_;
00059 <font class="keywordtype">double</font> eelecsurf_;
00060 <font class="keywordtype">double</font> esurfsurf_;
00061 <font class="keywordtype">double</font> escalar_;
00062 <font class="keywordtype">double</font> ecavitation_;
00063 <font class="keywordtype">double</font> edisprep_;
00064
00065 <font class="keyword">public</font>:
00066 BEMSolventH(StateIn&);
00067 BEMSolventH(<font class="keyword">const</font> Ref<KeyVal>&);
00068 <font class="keyword">virtual</font> ~BEMSolventH();
00069
00070 <font class="keywordtype">void</font> save_data_state(StateOut&);
00071
00072 <font class="keywordtype">void</font> init(<font class="keyword">const</font> Ref<Wavefunction>&);
00073 <font class="keywordtype">void</font> accum(<font class="keyword">const</font> RefSymmSCMatrix& h);
00074 <font class="keywordtype">void</font> done();
00075 <font class="keywordtype">void</font> print_summary();
00076
00077 <font class="keywordtype">double</font> e();
00078 };
00079
00080 }
00081
00082 <font class="preprocessor">#endif</font>
00083 <font class="preprocessor"></font>
00084 <font class="comment">// Local Variables:</font>
00085 <font class="comment">// mode: c++</font>
00086 <font class="comment">// c-file-style: "CLJ"</font>
00087 <font class="comment">// End:</font>
</div></pre><hr>
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