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<hr><h1>tbgrad.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// tbgrad.h --- definition of the abstract two-electron gradient builder</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Edward Seidl <seidl@janed.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_scf_tbgrad_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_tbgrad_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 <util/group/thread.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 template<class T>
00040 <font class="keyword">class </font>TBGrad : <font class="keyword">public</font> Thread {
00041 <font class="keyword">protected</font>:
00042 T& contribution;
00043 <font class="keywordtype">double</font> exchange_fraction;
00044
00045 <font class="keyword">public</font>:
00046 TBGrad(T&t, <font class="keywordtype">double</font> ex = 1.0) : contribution(t), exchange_fraction(ex) {}
00047 <font class="keyword">virtual</font> ~TBGrad()<font class="keyword"> </font>{}
00048
00049 <font class="keyword">inline</font> <font class="keywordtype">void</font> set_scale(<font class="keywordtype">double</font>& coulombscale, <font class="keywordtype">double</font>& exchangescale,
00050 <font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j, <font class="keywordtype">int</font> k, <font class="keywordtype">int</font> l)<font class="keyword"> const</font>
00051 <font class="keyword"> </font>{
00052 <font class="keywordtype">double</font> scale = 1.0;
00053
00054 <font class="keywordflow">if</font> ((i!=k)||(j!=l))
00055 scale *= 2.0;
00056
00057 <font class="keywordflow">if</font> (i!=j)
00058 scale *= 2.0;
00059
00060 coulombscale = 0.5*scale;
00061 exchangescale = -0.25*scale * exchange_fraction;
00062
00063 <font class="keywordflow">if</font> (k!=l)
00064 coulombscale *= 2.0;
00065
00066 <font class="keywordflow">if</font> ((k!=l)&&(i==j))
00067 exchangescale *= 2.0;
00068 }
00069 };
00070
00071 }
00072
00073 <font class="preprocessor">#endif</font>
00074 <font class="preprocessor"></font>
00075 <font class="comment">// Local Variables:</font>
00076 <font class="comment">// mode: c++</font>
00077 <font class="comment">// c-file-style: "ETS"</font>
00078 <font class="comment">// End:</font>
</div></pre><hr>
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