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<h1>tform.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">// tform.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2001 Edward Valeev</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Edward Valeev <edward.valeev@chemistry.gatech.edu></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: EV</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">#if defined(__GNUC__)</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span>
<a name="l00032"></a>00032 <span class="preprocessor">#ifndef _chemistry_qc_cints_tform_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_cints_tform_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <chemistry/qc/basis/gaussshell.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <chemistry/qc/basis/transform.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <chemistry/qc/cints/macros.h></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>Integral;
<a name="l00042"></a>00042
<a name="l00043"></a>00043 <span class="keyword">class </span>SphericalTransformComponentCints : <span class="keyword">public</span> SphericalTransformComponent {
<a name="l00044"></a>00044 <span class="keyword">public</span>:
<a name="l00045"></a>00045 <span class="keywordtype">void</span> init(<span class="keywordtype">int</span> a, <span class="keywordtype">int</span> b, <span class="keywordtype">int</span> c, <span class="keywordtype">double</span> coef, <span class="keywordtype">int</span> pureindex) {
<a name="l00046"></a>00046 a_ = a;
<a name="l00047"></a>00047 b_ = b;
<a name="l00048"></a>00048 c_ = c;
<a name="l00049"></a>00049 <span class="comment">// Modify the coefficient here to conform the normalization </span>
<a name="l00050"></a>00050 <span class="comment">// convention of cints</span>
<a name="l00051"></a>00051 coef_ = coef;
<a name="l00052"></a>00052
<a name="l00053"></a>00053 pureindex_ = pureindex;
<a name="l00054"></a>00054 cartindex_ = INT_CARTINDEX(a+b+c,a,b);
<a name="l00055"></a>00055 }
<a name="l00056"></a>00056 };
<a name="l00057"></a>00057
<a name="l00058"></a>00058 <span class="keyword">class </span>SphericalTransformCints : <span class="keyword">public</span> SphericalTransform {
<a name="l00059"></a>00059 <span class="keyword">public</span>:
<a name="l00060"></a>00060 SphericalTransformCints(<span class="keywordtype">int</span> l, <span class="keywordtype">int</span> subl=-1):SphericalTransform(l,subl) {
<a name="l00061"></a>00061 <a class="code" href="classsc_1_1SphericalTransform.html#5da27c46081a3684b23dcef825c3c43e" title="This determines all of the components of the transformation.">init</a>();
<a name="l00062"></a>00062 }
<a name="l00063"></a>00063
<a name="l00064"></a>00064 SphericalTransformComponent * new_components() {
<a name="l00065"></a>00065 <span class="keywordflow">return</span> <span class="keyword">new</span> SphericalTransformComponentCints[n_+1];
<a name="l00066"></a>00066 }
<a name="l00067"></a>00067 };
<a name="l00068"></a>00068
<a name="l00069"></a>00069 <span class="keyword">class </span>ISphericalTransformCints : <span class="keyword">public</span> ISphericalTransform {
<a name="l00070"></a>00070 <span class="keyword">public</span>:
<a name="l00071"></a>00071 ISphericalTransformCints(<span class="keywordtype">int</span> l, <span class="keywordtype">int</span> subl=-1):ISphericalTransform(l,subl) {
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1ISphericalTransform.html#48506d277a4a702da683bef15af541a3" title="This determines all of the components of the transformation.">init</a>();
<a name="l00073"></a>00073 }
<a name="l00074"></a>00074
<a name="l00075"></a>00075 SphericalTransformComponent * new_components() {
<a name="l00076"></a>00076 <span class="keywordflow">return</span> <span class="keyword">new</span> SphericalTransformComponentCints[n_+1];
<a name="l00077"></a>00077 }
<a name="l00078"></a>00078 };
<a name="l00079"></a>00079
<a name="l00080"></a>00080 }
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="preprocessor">#endif</span>
<a name="l00083"></a>00083 <span class="preprocessor"></span>
<a name="l00084"></a>00084 <span class="comment">// Local Variables:</span>
<a name="l00085"></a>00085 <span class="comment">// mode: c++</span>
<a name="l00086"></a>00086 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00087"></a>00087 <span class="comment">// End:</span>
</pre></div></div>
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distrib
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Mandriva
>
2010.0
>
i586
>
media
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contrib-release
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by-pkgid
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247b28499c443e092731ffba814075f2
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files
>
69
