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<hr><h1>uks.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// uks.h --- definition of the unrestricted Kohn-Sham class</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: Edward Seidl &lt;seidl@janed.com&gt;</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_uks_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_uks_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 &lt;chemistry/qc/scf/uscf.h&gt;</font>
00036 <font class="preprocessor">#include &lt;chemistry/qc/dft/integrator.h&gt;</font>
00037 <font class="preprocessor">#include &lt;chemistry/qc/dft/functional.h&gt;</font>
00038 
00039 <font class="keyword">namespace </font>sc {
00040 
00041 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00042 
00043 <font class="keyword">class </font>UKS: <font class="keyword">public</font> UnrestrictedSCF {
00044   <font class="keyword">protected</font>:
00045     Ref&lt;DenIntegrator&gt; integrator_;
00046     Ref&lt;DenFunctional&gt; functional_;
00047     RefSymmSCMatrix vaxc_;
00048     RefSymmSCMatrix vbxc_;
00049 
00050   <font class="keyword">public</font>:
00051     UKS(StateIn&amp;);
00052     UKS(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00053     ~UKS();
00054 
00055     <font class="keywordtype">void</font> save_data_state(StateOut&amp;);
00056 
00057     <font class="keywordtype">void</font> print(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00058 
00059     <font class="keywordtype">void</font> two_body_energy(<font class="keywordtype">double</font> &amp;ec, <font class="keywordtype">double</font> &amp;ex);
00060 
00061     <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00062     <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00063 
00064   <font class="keyword">protected</font>:
00065     <font class="keywordtype">double</font> exc_;
00066     
00067     <font class="keywordtype">void</font> ao_fock(<font class="keywordtype">double</font> accuracy);
00068     <font class="keywordtype">double</font> scf_energy();
00069     Ref&lt;SCExtrapData&gt; extrap_data();
00070     <font class="keywordtype">void</font> two_body_deriv(<font class="keywordtype">double</font>*);
00071 
00072     <font class="keywordtype">void</font> init_vector();
00073     <font class="keywordtype">void</font> done_vector();
00074 };
00075 
00076 }
00077 
00078 <font class="preprocessor">#endif</font>
00079 <font class="preprocessor"></font>
00080 <font class="comment">// Local Variables:</font>
00081 <font class="comment">// mode: c++</font>
00082 <font class="comment">// c-file-style: "ETS"</font>
00083 <font class="comment">// End:</font>
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