<!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: dercent.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 Page</span></a></li> <li><a href="pages.html"><span>Related 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 List</span></a></li> </ul> </div> <h1>dercent.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">// dercent.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 <cljanss@limitpt.com></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">#ifdef __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_basis_dercent_h</span> <a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_dercent_h</span> <a name="l00034"></a>00034 <span class="preprocessor"></span> <a name="l00035"></a>00035 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span> <a name="l00036"></a>00036 <a name="l00037"></a>00037 <span class="keyword">namespace </span>sc { <a name="l00038"></a>00038 <a name="l00041"></a><a class="code" href="classsc_1_1DerivCenters.html">00041</a> <span class="keyword">class </span><a class="code" href="classsc_1_1DerivCenters.html" title="DerivCenters keeps track the centers that derivatives are taken with respect to.">DerivCenters</a> { <a name="l00042"></a>00042 <span class="keyword">private</span>: <a name="l00043"></a>00043 <span class="keywordtype">int</span> center_[4]; <a name="l00044"></a>00044 <span class="keywordtype">int</span> atom_[4]; <a name="l00045"></a>00045 <span class="keywordtype">int</span> ncenter_; <a name="l00046"></a>00046 <span class="keywordtype">int</span> omitted_center_; <a name="l00047"></a>00047 <span class="keywordtype">int</span> omitted_atom_; <a name="l00048"></a>00048 <span class="keyword">public</span>: <a name="l00050"></a>00050 <a class="code" href="classsc_1_1DerivCenters.html#859dd110eb637c1d5e048fb96b0566d8" title="Construct a new, empty DerivCenters object.">DerivCenters</a>(); <a name="l00051"></a>00051 <a name="l00053"></a>00053 <a name="l00054"></a>00054 <a name="l00055"></a>00055 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DerivCenters.html#6554173413e3798c572ad889dc112b4d" title="Clear the list of centers.">clear</a>(); <a name="l00061"></a>00061 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DerivCenters.html#1aadc18cc794494088d84d9551f2dc89" title="Add a center using a basis set and the shell number.">add_center</a>(<span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#c315c561ab7ef33615e2c0c8b0ab5c57">center</a>, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &bs, <span class="keywordtype">int</span> shell); <a name="l00066"></a>00066 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DerivCenters.html#1aadc18cc794494088d84d9551f2dc89" title="Add a center using a basis set and the shell number.">add_center</a>(<span class="keywordtype">int</span> center, <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#32e3dd31046a1288cd09579fdc337e22">atom</a>); <a name="l00072"></a>00072 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DerivCenters.html#9cf6810669e02497fad292124cd5e19b" title="Add the omitted center using a basis set and the shell number.">add_omitted</a>(<span class="keywordtype">int</span> center, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &bs, <span class="keywordtype">int</span> shell); <a name="l00077"></a>00077 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1DerivCenters.html#9cf6810669e02497fad292124cd5e19b" title="Add the omitted center using a basis set and the shell number.">add_omitted</a>(<span class="keywordtype">int</span> center, <span class="keywordtype">int</span> atom); <a name="l00079"></a>00079 <a name="l00081"></a>00081 <a name="l00082"></a>00082 <a name="l00083"></a><a class="code" href="classsc_1_1DerivCenters.html#a54c5c149d3716e354d4bf2b483ce1dd">00083</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#a54c5c149d3716e354d4bf2b483ce1dd" title="The number of centers for which derivatives have been computed.">n</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ncenter_; } <a name="l00087"></a><a class="code" href="classsc_1_1DerivCenters.html#c315c561ab7ef33615e2c0c8b0ab5c57">00087</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#c315c561ab7ef33615e2c0c8b0ab5c57">center</a>(<span class="keywordtype">int</span> i)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> center_[i]; } <a name="l00091"></a><a class="code" href="classsc_1_1DerivCenters.html#32e3dd31046a1288cd09579fdc337e22">00091</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#32e3dd31046a1288cd09579fdc337e22">atom</a>(<span class="keywordtype">int</span> i)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> atom_[i]; } <a name="l00094"></a><a class="code" href="classsc_1_1DerivCenters.html#11aec93c1e808c8ead7c33b37024396c">00094</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#11aec93c1e808c8ead7c33b37024396c">has_omitted_center</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> omitted_center_ >= 0; } <a name="l00097"></a><a class="code" href="classsc_1_1DerivCenters.html#a8daa9251b87b3c896f3efbc650c6613">00097</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#a8daa9251b87b3c896f3efbc650c6613">omitted_center</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> omitted_center_; } <a name="l00100"></a><a class="code" href="classsc_1_1DerivCenters.html#33a0933638f139eea0bb6afe5b33a611">00100</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1DerivCenters.html#33a0933638f139eea0bb6afe5b33a611">omitted_atom</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> omitted_atom_; } <a name="l00101"></a>00101 <span class="comment">//}@</span> <a name="l00102"></a>00102 }; <a name="l00103"></a>00103 <a name="l00104"></a>00104 } <a name="l00105"></a>00105 <a name="l00106"></a>00106 <span class="preprocessor">#endif</span> <a name="l00107"></a>00107 <span class="preprocessor"></span> <a name="l00108"></a>00108 <span class="comment">// Local Variables:</span> <a name="l00109"></a>00109 <span class="comment">// mode: c++</span> <a name="l00110"></a>00110 <span class="comment">// c-file-style: "CLJ"</span> <a name="l00111"></a>00111 <span class="comment">// End:</span> </pre></div></div> <hr> <address> <small> Generated at Wed Oct 14 14:12:09 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>