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<h1>shellrot.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">// shellrot.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 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_shellrot_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_shellrot_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;math/symmetry/pointgrp.h&gt;</span>
<a name="l00036"></a>00036 
<a name="l00037"></a>00037 <span class="keyword">namespace </span>sc {
<a name="l00038"></a>00038 
<a name="l00039"></a>00039 <span class="keyword">class </span>Integral;
<a name="l00043"></a><a class="code" href="classsc_1_1ShellRotation.html">00043</a> <span class="keyword">class </span><a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> {
<a name="l00044"></a>00044   <span class="keyword">private</span>:
<a name="l00045"></a>00045     <span class="keywordtype">int</span> n_;
<a name="l00046"></a>00046     <span class="keywordtype">int</span> am_;
<a name="l00047"></a>00047     <span class="keywordtype">double</span> **r;
<a name="l00048"></a>00048     
<a name="l00049"></a>00049     <span class="keywordtype">void</span> done();
<a name="l00050"></a>00050 
<a name="l00051"></a>00051   <span class="keyword">public</span>:
<a name="l00054"></a>00054     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1ShellRotation.html#2d67fa7a3efd2d9945710635dd545f64" title="Initialize the ShellRotation for Cartesian functions, given the angular momentum...">init</a>(<span class="keywordtype">int</span> a, <a class="code" href="classsc_1_1SymmetryOperation.html" title="The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry...">SymmetryOperation</a>&amp;, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a>&amp;);
<a name="l00058"></a>00058     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1ShellRotation.html#8cba52d775fe5f6bb47bd77baf581372" title="Initialize the ShellRotation for solid harmonic functions, given the angular momentum...">init_pure</a>(<span class="keywordtype">int</span> a, <a class="code" href="classsc_1_1SymmetryOperation.html" title="The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry...">SymmetryOperation</a>&amp;, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a>&amp;);
<a name="l00059"></a>00059     
<a name="l00061"></a>00061     <a class="code" href="classsc_1_1ShellRotation.html#5203f81f7c9c7209ef8aeefd3ce0f7aa" title="Initialize this ShellRotation to hold a n by n transformation.">ShellRotation</a>(<span class="keywordtype">int</span> n);
<a name="l00063"></a>00063     <a class="code" href="classsc_1_1ShellRotation.html#5203f81f7c9c7209ef8aeefd3ce0f7aa" title="Initialize this ShellRotation to hold a n by n transformation.">ShellRotation</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>&amp;);
<a name="l00065"></a>00065     <a class="code" href="classsc_1_1ShellRotation.html#5203f81f7c9c7209ef8aeefd3ce0f7aa" title="Initialize this ShellRotation to hold a n by n transformation.">ShellRotation</a>(<span class="keywordtype">int</span> a, <a class="code" href="classsc_1_1SymmetryOperation.html" title="The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry...">SymmetryOperation</a>&amp;, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a>&amp;, <span class="keywordtype">int</span> pure =0);
<a name="l00066"></a>00066     <span class="keyword">virtual</span> ~<a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>();
<a name="l00067"></a>00067 
<a name="l00069"></a>00069     <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>&amp; <a class="code" href="classsc_1_1ShellRotation.html#3fb480bca71810cea934a647f88d86fc" title="Assign this to another shell rotation.">operator=</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>&amp;);
<a name="l00070"></a>00070     
<a name="l00072"></a><a class="code" href="classsc_1_1ShellRotation.html#c19d3b127bcfd79e7ee8682324637789">00072</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1ShellRotation.html#c19d3b127bcfd79e7ee8682324637789" title="Return the angular momentum.">am</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> am_; }
<a name="l00074"></a><a class="code" href="classsc_1_1ShellRotation.html#aca6f3ed88964000142d66c6d897cb52">00074</a>     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1ShellRotation.html#aca6f3ed88964000142d66c6d897cb52" title="Return the number of functions in a shell.">dim</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> n_; }
<a name="l00075"></a>00075     
<a name="l00077"></a><a class="code" href="classsc_1_1ShellRotation.html#df77c0631f600bd6daa3af967caae0b8">00077</a>     <span class="keywordtype">double</span>&amp; <a class="code" href="classsc_1_1ShellRotation.html#df77c0631f600bd6daa3af967caae0b8" title="Return an element of the transform matrix.">operator()</a>(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j) { <span class="keywordflow">return</span> r[i][j]; }
<a name="l00079"></a><a class="code" href="classsc_1_1ShellRotation.html#ccb640111ab7e8f94f276d3b6a3adcbb">00079</a>     <span class="keywordtype">double</span>* <a class="code" href="classsc_1_1ShellRotation.html#ccb640111ab7e8f94f276d3b6a3adcbb" title="Return a row of the transform matrix.">operator[]</a>(<span class="keywordtype">int</span> i) { <span class="keywordflow">return</span> r[i]; }
<a name="l00080"></a>00080     
<a name="l00082"></a>00082     <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> <a class="code" href="classsc_1_1ShellRotation.html#8f49f36c6471c71846e40f24bf104a88" title="Returns the result of rot*this.">operate</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>&amp;rot) <span class="keyword">const</span>;
<a name="l00084"></a>00084     <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a> <a class="code" href="classsc_1_1ShellRotation.html#80acef646a4d304ee32c279c821d933c" title="Returns the result of rot*this*transpose(rot).">transform</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1ShellRotation.html" title="Compute the transformation matrices that maps a set of Cartesian functions to another...">ShellRotation</a>&amp;rot) <span class="keyword">const</span>;
<a name="l00085"></a>00085     
<a name="l00087"></a>00087     <span class="keywordtype">double</span> <a class="code" href="classsc_1_1ShellRotation.html#f096ec5df31a05b94a4130ae847ecc9b" title="Return the trace of the transformation.">trace</a>() <span class="keyword">const</span>;
<a name="l00088"></a>00088     
<a name="l00090"></a>00090     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1ShellRotation.html#ef84e7e96f93b893c2105ddc0d831ef7" title="Print the object to ExEnv::out0().">print</a>() <span class="keyword">const</span>;
<a name="l00091"></a>00091 };
<a name="l00092"></a>00092 
<a name="l00093"></a>00093 }
<a name="l00094"></a>00094 
<a name="l00095"></a>00095 <span class="preprocessor">#endif</span>
<a name="l00096"></a>00096 <span class="preprocessor"></span>
<a name="l00097"></a>00097 <span class="comment">// Local Variables:</span>
<a name="l00098"></a>00098 <span class="comment">// mode: c++</span>
<a name="l00099"></a>00099 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00100"></a>00100 <span class="comment">// End:</span>
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