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<hr><h1>dercent.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// dercent.h</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></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">#ifdef __GNUC__</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00030 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00031 <font class="preprocessor"></font>
00032 <font class="preprocessor">#ifndef _chemistry_qc_basis_dercent_h</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_dercent_h</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <chemistry/qc/basis/basis.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
<a name="l00041"></a><a class="code" href="class_sc__DerivCenters.html">00041</a> <font class="keyword">class </font>DerivCenters {
00042 <font class="keyword">private</font>:
00043 <font class="keywordtype">int</font> center_[4];
00044 <font class="keywordtype">int</font> atom_[4];
00045 <font class="keywordtype">int</font> ncenter_;
00046 <font class="keywordtype">int</font> omitted_center_;
00047 <font class="keywordtype">int</font> omitted_atom_;
00048 <font class="keyword">public</font>:
00051 <a class="code" href="class_sc__DerivCenters.html#a0">DerivCenters</a>();
00053 <font class="keywordtype">void</font> <a class="code" href="class_sc__DerivCenters.html#a1">clear</a>();
00055 <font class="keywordtype">void</font> <a class="code" href="class_sc__DerivCenters.html#a2">add_center</a>(<font class="keywordtype">int</font> center, <font class="keyword">const</font> Ref<GaussianBasisSet> &, <font class="keywordtype">int</font> shell);
00057 <font class="keywordtype">void</font> <a class="code" href="class_sc__DerivCenters.html#a3">add_omitted</a>(<font class="keywordtype">int</font> center, <font class="keyword">const</font> Ref<GaussianBasisSet> &, <font class="keywordtype">int</font> shell);
00059 <font class="keywordtype">void</font> <a class="code" href="class_sc__DerivCenters.html#a2">add_center</a>(<font class="keywordtype">int</font> center, <font class="keywordtype">int</font> atom);
00061 <font class="keywordtype">void</font> <a class="code" href="class_sc__DerivCenters.html#a3">add_omitted</a>(<font class="keywordtype">int</font> center, <font class="keywordtype">int</font> atom);
00062
<a name="l00064"></a><a class="code" href="class_sc__DerivCenters.html#a6">00064</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a6">n</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ncenter_; }
<a name="l00066"></a><a class="code" href="class_sc__DerivCenters.html#a7">00066</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a7">center</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> center_[i]; }
<a name="l00068"></a><a class="code" href="class_sc__DerivCenters.html#a8">00068</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a8">atom</a>(<font class="keywordtype">int</font> i)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> atom_[i]; }
<a name="l00070"></a><a class="code" href="class_sc__DerivCenters.html#a9">00070</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a9">omitted_center</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> omitted_center_; }
<a name="l00072"></a><a class="code" href="class_sc__DerivCenters.html#a10">00072</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a10">has_omitted_center</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> omitted_center_ >= 0; }
<a name="l00074"></a><a class="code" href="class_sc__DerivCenters.html#a11">00074</a> <font class="keywordtype">int</font> <a class="code" href="class_sc__DerivCenters.html#a11">omitted_atom</a>()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> omitted_atom_; }
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: "CLJ"</font>
00084 <font class="comment">// End:</font>
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