Sophie: mpqc-2.1.2-4mdk ppc

mpqc-2.1.2-4mdk.ppc.rpm

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<html><head><meta name="robots" content="noindex">
<meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1">
<title>clks.h Source File</title>
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body bgcolor="#ffffff">
<!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:16:36 2002 -->
<center>
<a class="qindex" href="index.html">Main Page</a> &nbsp; <a class="qindex" href="hierarchy.html">Class Hierarchy</a> &nbsp; <a class="qindex" href="annotated.html">Compound List</a> &nbsp; <a class="qindex" href="files.html">File List</a> &nbsp; <a class="qindex" href="functions.html">Compound Members</a> &nbsp; <a class="qindex" href="pages.html">Related Pages</a> &nbsp; </center>
<hr><h1>clks.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// clks.h --- definition of the closed shell Kohn-Sham SCF 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_dft_clks_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_dft_clks_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/clscf.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>CLKS: <font class="keyword">public</font> CLSCF {
00044   <font class="keyword">protected</font>:
00045     Ref&lt;DenIntegrator&gt; integrator_;
00046     Ref&lt;DenFunctional&gt; functional_;
00047     RefSymmSCMatrix vxc_;
00048     
00049   <font class="keyword">public</font>:
00050     CLKS(StateIn&amp;);
00051     CLKS(<font class="keyword">const</font> Ref&lt;KeyVal&gt;&amp;);
00052     ~CLKS();
00053 
00054     <font class="keywordtype">void</font> save_data_state(StateOut&amp;);
00055 
00056     <font class="keywordtype">void</font> print(std::ostream&amp;o=ExEnv::out0()) <font class="keyword">const</font>;
00057 
00058     <font class="keywordtype">void</font> two_body_energy(<font class="keywordtype">double</font> &amp;ec, <font class="keywordtype">double</font> &amp;ex);
00059 
00060     <font class="keywordtype">int</font> value_implemented() <font class="keyword">const</font>;
00061     <font class="keywordtype">int</font> gradient_implemented() <font class="keyword">const</font>;
00062 
00063     RefSymmSCMatrix density();
00064   <font class="keyword">protected</font>:
00065     <font class="keywordtype">void</font> ao_fock(<font class="keywordtype">double</font> accuracy);
00066     <font class="keywordtype">double</font> exc_;
00067     <font class="keywordtype">double</font> scf_energy();
00068     Ref&lt;SCExtrapData&gt; extrap_data();
00069     RefSymmSCMatrix effective_fock();
00070 
00071     <font class="keywordtype">void</font> init_vector();
00072     <font class="keywordtype">void</font> done_vector();
00073     
00074     <font class="keywordtype">void</font> two_body_deriv(<font class="keywordtype">double</font>*);
00075 };
00076 
00077 }
00078 
00079 <font class="preprocessor">#endif</font>
00080 <font class="preprocessor"></font>
00081 <font class="comment">// Local Variables:</font>
00082 <font class="comment">// mode: c++</font>
00083 <font class="comment">// c-file-style: "ETS"</font>
00084 <font class="comment">// End:</font>
</div></pre><hr>
<address>
<small>

Generated at Mon Oct 14 14:16:36 2002 for <a
href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a>
2.1.2 using the documentation package <a
href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a>
1.2.5.

</small>
</address>
</body>
</html>