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<h1>int1e.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">// int1e.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2004 Sandia National Laboratories.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Joseph Kenny &lt;jpkenny@sandia.gov&gt;</span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: JPK</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 __GNUG__</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_intcca_int1e_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intcca_int1e_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include &lt;sidl_cxx.hh&gt;</span>
<a name="l00036"></a>00036 <span class="preprocessor">#include &lt;Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh&gt;</span>
<a name="l00037"></a>00037 <span class="preprocessor">#include &lt;Chemistry_QC_GaussianBasis_IntegralEvaluator2.hh&gt;</span>
<a name="l00038"></a>00038 <span class="preprocessor">#include &lt;Chemistry_QC_GaussianBasis_Molecular.hh&gt;</span>
<a name="l00039"></a>00039 <span class="preprocessor">#include &lt;Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh&gt;</span>
<a name="l00040"></a>00040 <span class="preprocessor">#include &lt;Chemistry_Chemistry_QC_GaussianBasis_DerivCenters.hh&gt;</span>
<a name="l00041"></a>00041 <span class="preprocessor">#include &lt;MPQC_GaussianBasis_Molecular.hh&gt;</span>
<a name="l00042"></a>00042 <span class="preprocessor">#include &lt;chemistry/qc/basis/integral.h&gt;</span>
<a name="l00043"></a>00043 
<a name="l00044"></a>00044 <span class="keyword">using namespace </span>std;
<a name="l00045"></a>00045 <span class="keyword">using namespace </span>Chemistry;
<a name="l00046"></a>00046 <span class="keyword">using namespace </span>Chemistry::QC::GaussianBasis;
<a name="l00047"></a>00047 <span class="keyword">using namespace </span>MPQC;
<a name="l00048"></a>00048 <span class="keyword">namespace </span>sc {
<a name="l00049"></a>00049 
<a name="l00050"></a>00050 <span class="keyword">class </span>Integral;
<a name="l00051"></a>00051 
<a name="l00055"></a><a class="code" href="classsc_1_1Int1eCCA.html">00055</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Int1eCCA.html" title="Int1eCCA adapts CCA integrals components for use within SC.">Int1eCCA</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00056"></a>00056 
<a name="l00057"></a>00057   <span class="keyword">private</span>:
<a name="l00058"></a>00058     IntegralEvaluatorFactory eval_factory_;
<a name="l00059"></a>00059     <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a> bs1_;
<a name="l00060"></a>00060     <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a> bs2_;
<a name="l00061"></a>00061     GaussianBasis_Molecular cca_bs1_;
<a name="l00062"></a>00062     GaussianBasis_Molecular cca_bs2_;
<a name="l00063"></a>00063     sidl::array&lt;double&gt; sidl_buffer_;
<a name="l00064"></a>00064     <span class="keywordtype">double</span> *buff_;
<a name="l00065"></a>00065     <span class="keywordtype">bool</span> use_opaque_;
<a name="l00066"></a>00066     <span class="keywordtype">void</span> copy_buffer();
<a name="l00067"></a>00067     IntegralEvaluator2 overlap_;
<a name="l00068"></a>00068     IntegralEvaluator2 overlap_1der_;
<a name="l00069"></a>00069     IntegralEvaluator2 kinetic_;
<a name="l00070"></a>00070     IntegralEvaluator2 kinetic_1der_;
<a name="l00071"></a>00071     IntegralEvaluator2 nuclear_;
<a name="l00072"></a>00072     IntegralEvaluator2 nuclear_1der_;
<a name="l00073"></a>00073     IntegralEvaluator2 hcore_;
<a name="l00074"></a>00074     IntegralEvaluator2 hcore_1der_;
<a name="l00075"></a>00075     IntegralEvaluator2 *overlap_ptr_;
<a name="l00076"></a>00076     IntegralEvaluator2 *overlap_1der_ptr_;
<a name="l00077"></a>00077     IntegralEvaluator2 *kinetic_ptr_;
<a name="l00078"></a>00078     IntegralEvaluator2 *kinetic_1der_ptr_;
<a name="l00079"></a>00079     IntegralEvaluator2 *nuclear_ptr_;
<a name="l00080"></a>00080     IntegralEvaluator2 *nuclear_1der_ptr_;
<a name="l00081"></a>00081     IntegralEvaluator2 *hcore_ptr_;
<a name="l00082"></a>00082     IntegralEvaluator2 *hcore_1der_ptr_;
<a name="l00083"></a>00083     Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
<a name="l00084"></a>00084 
<a name="l00085"></a>00085   <span class="keyword">protected</span>:
<a name="l00086"></a>00086     <a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integral_;
<a name="l00087"></a>00087 
<a name="l00088"></a>00088   <span class="keyword">public</span>:
<a name="l00089"></a>00089     <a class="code" href="classsc_1_1Int1eCCA.html" title="Int1eCCA adapts CCA integrals components for use within SC.">Int1eCCA</a>(<a class="code" href="classsc_1_1Integral.html" title="The Integral abstract class acts as a factory to provide objects that compute one...">Integral</a> *integral,
<a name="l00090"></a>00090              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b1,
<a name="l00091"></a>00091              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b2,
<a name="l00092"></a>00092              <span class="keywordtype">int</span> order, IntegralEvaluatorFactory, std::string, <span class="keywordtype">bool</span>);
<a name="l00093"></a>00093     ~<a class="code" href="classsc_1_1Int1eCCA.html" title="Int1eCCA adapts CCA integrals components for use within SC.">Int1eCCA</a>();
<a name="l00094"></a>00094 
<a name="l00095"></a>00095     <span class="keywordtype">double</span> *buffer() { <span class="keywordflow">return</span> buff_; }
<a name="l00096"></a>00096     <span class="keywordtype">void</span> overlap(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00097"></a>00097     <span class="keywordtype">void</span> overlap_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh, 
<a name="l00098"></a>00098                       Chemistry_QC_GaussianBasis_DerivCenters &amp;dc);
<a name="l00099"></a>00099     <span class="keywordtype">void</span> kinetic(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00100"></a>00100     <span class="keywordtype">void</span> kinetic_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh, 
<a name="l00101"></a>00101                       Chemistry_QC_GaussianBasis_DerivCenters &amp;dc);
<a name="l00102"></a>00102     <span class="keywordtype">void</span> nuclear(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00103"></a>00103     <span class="keywordtype">void</span> nuclear_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00104"></a>00104                       Chemistry_QC_GaussianBasis_DerivCenters &amp;dc);
<a name="l00105"></a>00105     <span class="keywordtype">void</span> hcore(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh);
<a name="l00106"></a>00106     <span class="keywordtype">void</span> hcore_1der(<span class="keywordtype">int</span> ish, <span class="keywordtype">int</span> jsh,
<a name="l00107"></a>00107                     Chemistry_QC_GaussianBasis_DerivCenters &amp;dc);
<a name="l00108"></a>00108 };
<a name="l00109"></a>00109 
<a name="l00110"></a>00110 }
<a name="l00111"></a>00111 
<a name="l00112"></a>00112 <span class="preprocessor">#endif</span>
<a name="l00113"></a>00113 <span class="preprocessor"></span>
<a name="l00114"></a>00114 <span class="comment">// Local Variables:</span>
<a name="l00115"></a>00115 <span class="comment">// mode: c++</span>
<a name="l00116"></a>00116 <span class="comment">// End:</span>
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