Sophie

Sophie

distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > 247b28499c443e092731ffba814075f2 > files > 1320

mpqc-html-2.3.1-9mdv2010.0.i586.rpm

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>MPQC: sointegral.h Source File</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<!-- Generated by Doxygen 1.5.9 -->
<div class="navigation" id="top">
  <div class="tabs">
    <ul>
      <li><a href="index.html"><span>Main&nbsp;Page</span></a></li>
      <li><a href="pages.html"><span>Related&nbsp;Pages</span></a></li>
      <li><a href="annotated.html"><span>Classes</span></a></li>
      <li class="current"><a href="files.html"><span>Files</span></a></li>
    </ul>
  </div>
  <div class="tabs">
    <ul>
      <li><a href="files.html"><span>File&nbsp;List</span></a></li>
    </ul>
  </div>
<h1>sointegral.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span>
<a name="l00002"></a>00002 <span class="comment">// sointegral.h --- definition of the Integral class</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1998 Limit Point Systems, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen &lt;cljanss@limitpt.com&gt;</span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</span>
<a name="l00008"></a>00008 <span class="comment">//</span>
<a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00010"></a>00010 <span class="comment">//</span>
<a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00014"></a>00014 <span class="comment">// any later version.</span>
<a name="l00015"></a>00015 <span class="comment">//</span>
<a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the</span>
<a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00020"></a>00020 <span class="comment">//</span>
<a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to</span>
<a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00024"></a>00024 <span class="comment">//</span>
<a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00026"></a>00026 <span class="comment">//</span>
<a name="l00027"></a>00027 
<a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_qc_basis_sointegral_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_sointegral_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include &lt;chemistry/qc/basis/integral.h&gt;</span>
<a name="l00036"></a>00036 <span class="preprocessor">#include &lt;chemistry/qc/basis/tbint.h&gt;</span>
<a name="l00037"></a>00037 <span class="preprocessor">#include &lt;chemistry/qc/basis/sobasis.h&gt;</span>
<a name="l00038"></a>00038 
<a name="l00039"></a>00039 <span class="keyword">namespace </span>sc {
<a name="l00040"></a>00040 
<a name="l00041"></a>00041 <span class="keyword">class </span>OneBodySOInt : <span class="keyword">public</span> RefCount {
<a name="l00042"></a>00042   <span class="keyword">protected</span>:
<a name="l00043"></a>00043     Ref&lt;OneBodyInt&gt; ob_;
<a name="l00044"></a>00044 
<a name="l00045"></a>00045     Ref&lt;SOBasis&gt; b1_;
<a name="l00046"></a>00046     Ref&lt;SOBasis&gt; b2_;
<a name="l00047"></a>00047 
<a name="l00048"></a>00048     <span class="keywordtype">double</span> *buffer_;
<a name="l00049"></a>00049 
<a name="l00050"></a>00050     <span class="keywordtype">int</span> only_totally_symmetric_;
<a name="l00051"></a>00051   <span class="keyword">public</span>:
<a name="l00052"></a>00052     OneBodySOInt(<span class="keyword">const</span> Ref&lt;OneBodyInt&gt; &amp;);
<a name="l00053"></a>00053     <span class="keyword">virtual</span> ~OneBodySOInt();
<a name="l00054"></a>00054 
<a name="l00055"></a>00055     Ref&lt;SOBasis&gt; basis() <span class="keyword">const</span>;
<a name="l00056"></a>00056     Ref&lt;SOBasis&gt; basis1() <span class="keyword">const</span>;
<a name="l00057"></a>00057     Ref&lt;SOBasis&gt; basis2() <span class="keyword">const</span>;
<a name="l00058"></a>00058 
<a name="l00059"></a>00059     <span class="keyword">const</span> <span class="keywordtype">double</span> * buffer()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> buffer_; }
<a name="l00060"></a>00060     
<a name="l00061"></a>00061     <span class="keyword">virtual</span> <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00062"></a>00062 
<a name="l00063"></a>00063     <span class="comment">// an index of -1 for a shell indicates any shell</span>
<a name="l00064"></a>00064     <span class="comment">//virtual int log2_shell_bound(int= -1,int= -1) = 0;</span>
<a name="l00065"></a>00065 
<a name="l00066"></a>00066     <span class="keyword">virtual</span> <span class="keywordtype">void</span> reinitialize();
<a name="l00067"></a>00067 
<a name="l00068"></a>00068     <span class="keywordtype">int</span> only_totally_symmetric()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> only_totally_symmetric_; }
<a name="l00069"></a>00069     <span class="keywordtype">void</span> set_only_totally_symmetric(<span class="keywordtype">int</span> i) { only_totally_symmetric_ = i; }
<a name="l00070"></a>00070 };
<a name="l00071"></a>00071 
<a name="l00072"></a>00072 
<a name="l00073"></a>00073 
<a name="l00074"></a>00074 <span class="keyword">class </span>TwoBodySOInt : <span class="keyword">public</span> RefCount {
<a name="l00075"></a>00075   <span class="keyword">protected</span>:
<a name="l00076"></a>00076     Ref&lt;TwoBodyInt&gt; tb_;
<a name="l00077"></a>00077 
<a name="l00078"></a>00078     Ref&lt;SOBasis&gt; b1_;
<a name="l00079"></a>00079     Ref&lt;SOBasis&gt; b2_;
<a name="l00080"></a>00080     Ref&lt;SOBasis&gt; b3_;
<a name="l00081"></a>00081     Ref&lt;SOBasis&gt; b4_;
<a name="l00082"></a>00082 
<a name="l00083"></a>00083     <span class="keywordtype">double</span> *buffer_;
<a name="l00084"></a>00084 
<a name="l00085"></a>00085     <span class="keywordtype">int</span> redundant_;
<a name="l00086"></a>00086     <span class="keywordtype">int</span> only_totally_symmetric_;
<a name="l00087"></a>00087   <span class="keyword">public</span>:
<a name="l00088"></a>00088     TwoBodySOInt(<span class="keyword">const</span> Ref&lt;TwoBodyInt&gt; &amp;);
<a name="l00089"></a>00089     <span class="keyword">virtual</span> ~TwoBodySOInt();
<a name="l00090"></a>00090 
<a name="l00091"></a>00091     Ref&lt;SOBasis&gt; basis() <span class="keyword">const</span>;
<a name="l00092"></a>00092     Ref&lt;SOBasis&gt; basis1() <span class="keyword">const</span>;
<a name="l00093"></a>00093     Ref&lt;SOBasis&gt; basis2() <span class="keyword">const</span>;
<a name="l00094"></a>00094     Ref&lt;SOBasis&gt; basis3() <span class="keyword">const</span>;
<a name="l00095"></a>00095     Ref&lt;SOBasis&gt; basis4() <span class="keyword">const</span>;
<a name="l00096"></a>00096 
<a name="l00097"></a>00097     <span class="keyword">const</span> <span class="keywordtype">double</span> * buffer()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> buffer_; }
<a name="l00098"></a>00098     
<a name="l00099"></a>00099     <span class="keyword">virtual</span> <span class="keywordtype">void</span> compute_shell(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00100"></a>00100 
<a name="l00101"></a>00101     <span class="comment">// an index of -1 for a shell indicates any shell</span>
<a name="l00102"></a>00102     <span class="comment">//virtual int log2_shell_bound(int= -1,int= -1,int= -1,int= -1) = 0;</span>
<a name="l00103"></a>00103 
<a name="l00104"></a>00104     <span class="comment">// if redundant is true, then keep redundant integrals in buffer_.  The</span>
<a name="l00105"></a>00105     <span class="comment">// default is true.</span>
<a name="l00106"></a>00106     <span class="keywordtype">int</span> redundant()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00107"></a>00107     <span class="comment">// cannot do nonredundant at the moment</span>
<a name="l00108"></a>00108     <span class="comment">//void set_redundant(int i) { redundant_ = i; }</span>
<a name="l00109"></a>00109 
<a name="l00110"></a>00110     <span class="keywordtype">int</span> only_totally_symmetric()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> only_totally_symmetric_; }
<a name="l00111"></a>00111     <span class="keywordtype">void</span> set_only_totally_symmetric(<span class="keywordtype">int</span> i) { only_totally_symmetric_ = i; }
<a name="l00112"></a>00112 };
<a name="l00113"></a>00113 
<a name="l00114"></a>00114 }
<a name="l00115"></a>00115 
<a name="l00116"></a>00116 <span class="preprocessor">#endif</span>
<a name="l00117"></a>00117 <span class="preprocessor"></span>
<a name="l00118"></a>00118 <span class="comment">// Local Variables:</span>
<a name="l00119"></a>00119 <span class="comment">// mode: c++</span>
<a name="l00120"></a>00120 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00121"></a>00121 <span class="comment">// End:</span>
</pre></div></div>
<hr>
<address>
<small>

Generated at Wed Oct 14 14:12:11 2009 for <a
href="http://www.mpqc.org">MPQC</a>
2.3.1 using the documentation package <a
href="http://www.doxygen.org">Doxygen</a>
1.5.9.

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

Perl :: Catalyst :: PostgreSQL :: RPM Valid HTML 4.01 Transitional