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<hr><h1>clhf.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// clhf.h --- definition of the closed shell Hartree-Fock SCF class</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_clhf_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_clhf_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/qc/scf/clscf.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00040
<a name="l00042"></a><a class="code" href="class_sc__CLHF.html">00042</a> <font class="keyword">class </font>CLHF: <font class="keyword">public</font> CLSCF {
00043 <font class="keyword">public</font>:
00044 CLHF(StateIn&);
00045 CLHF(<font class="keyword">const</font> Ref<KeyVal>&);
00046 ~CLHF();
00047
00048 <font class="keywordtype">void</font> <a class="code" href="class_sc__CLHF.html#a3">save_data_state</a>(StateOut&);
00049
00050 <font class="keywordtype">void</font> <a class="code" href="class_sc__CLHF.html#a4">print</a>(std::ostream&o=ExEnv::out0()) <font class="keyword">const</font>;
00051
00052 <font class="keywordtype">void</font> two_body_energy(<font class="keywordtype">double</font> &ec, <font class="keywordtype">double</font> &ex);
00053
00054 <font class="keywordtype">int</font> <a class="code" href="class_sc__CLHF.html#a6">value_implemented</a>() <font class="keyword">const</font>;
00055 <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00056
00057 <font class="keyword">protected</font>:
00058 <font class="keywordtype">void</font> ao_fock(<font class="keywordtype">double</font> accuracy);
00059 <font class="keywordtype">void</font> two_body_deriv(<font class="keywordtype">double</font>*);
00060 };
00061
00062 }
00063
00064 <font class="preprocessor">#endif</font>
00065 <font class="preprocessor"></font>
00066 <font class="comment">// Local Variables:</font>
00067 <font class="comment">// mode: c++</font>
00068 <font class="comment">// c-file-style: "ETS"</font>
00069 <font class="comment">// End:</font>
</div></pre><hr>
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