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<h1>int2e.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_int2e_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intcca_int2e_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_IntegralEvaluator4.hh&gt;</span>
<a name="l00038"></a>00038 <span class="preprocessor">#include &lt;Chemistry_QC_GaussianBasis_DerivCenters.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;MPQC_GaussianBasis_Molecular.hh&gt;</span>
<a name="l00041"></a>00041 <span class="preprocessor">#include &lt;chemistry/qc/basis/integral.h&gt;</span>
<a name="l00042"></a>00042 
<a name="l00043"></a>00043 <span class="keyword">using namespace </span>std;
<a name="l00044"></a>00044 <span class="keyword">using namespace </span>MPQC;
<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 
<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_1Int2eCCA.html">00055</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Int2eCCA.html" title="Int2eCCA adapts CCA integrals components for use within SC.">Int2eCCA</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     <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a> bs3_;
<a name="l00062"></a>00062     <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a> bs4_;
<a name="l00063"></a>00063     GaussianBasis_Molecular cca_bs1_;
<a name="l00064"></a>00064     GaussianBasis_Molecular cca_bs2_;
<a name="l00065"></a>00065     GaussianBasis_Molecular cca_bs3_;
<a name="l00066"></a>00066     GaussianBasis_Molecular cca_bs4_;
<a name="l00067"></a>00067     sidl::array&lt;double&gt; sidl_buffer_;
<a name="l00068"></a>00068     <span class="keywordtype">double</span> *buffer_;
<a name="l00069"></a>00069     <span class="keywordtype">bool</span> use_opaque_;
<a name="l00070"></a>00070     <span class="keywordtype">void</span> copy_buffer(<span class="keywordtype">int</span>);
<a name="l00071"></a>00071     IntegralEvaluator4 erep_;
<a name="l00072"></a>00072     IntegralEvaluator4 erep_1der_;
<a name="l00073"></a>00073     IntegralEvaluator4 *erep_ptr_;
<a name="l00074"></a>00074     IntegralEvaluator4 *erep_1der_ptr_;
<a name="l00075"></a>00075     Chemistry_QC_GaussianBasis_DerivCenters cca_dc_;
<a name="l00076"></a>00076     <span class="keywordtype">int</span> redundant_;
<a name="l00077"></a>00077     <span class="keywordtype">void</span> remove_redundant(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00078"></a>00078 
<a name="l00079"></a>00079   <span class="keyword">protected</span>:
<a name="l00080"></a>00080     <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="l00081"></a>00081 
<a name="l00082"></a>00082   <span class="keyword">public</span>:
<a name="l00083"></a>00083     <a class="code" href="classsc_1_1Int2eCCA.html" title="Int2eCCA adapts CCA integrals components for use within SC.">Int2eCCA</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="l00084"></a>00084              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b1,
<a name="l00085"></a>00085              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b2,
<a name="l00086"></a>00086              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b3,
<a name="l00087"></a>00087              <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b4,
<a name="l00088"></a>00088              <span class="keywordtype">int</span> order, <span class="keywordtype">size_t</span> storage, IntegralEvaluatorFactory, 
<a name="l00089"></a>00089              <span class="keywordtype">bool</span>, <span class="keywordtype">string</span> );
<a name="l00090"></a>00090     ~<a class="code" href="classsc_1_1Int2eCCA.html" title="Int2eCCA adapts CCA integrals components for use within SC.">Int2eCCA</a>() {};
<a name="l00091"></a>00091     <span class="keywordtype">double</span> *buffer() { <span class="keywordflow">return</span> buffer_; }
<a name="l00092"></a>00092     <span class="keywordtype">void</span> compute_erep( <span class="keywordtype">int</span> is, <span class="keywordtype">int</span> js, <span class="keywordtype">int</span> ks, <span class="keywordtype">int</span> ls );
<a name="l00093"></a>00093     <span class="keywordtype">void</span> compute_erep_1der( <span class="keywordtype">int</span> is, <span class="keywordtype">int</span> js, <span class="keywordtype">int</span> ks, <span class="keywordtype">int</span> ls,
<a name="l00094"></a>00094                             Chemistry::QC::GaussianBasis::DerivCenters &amp;dc);
<a name="l00095"></a>00095     <span class="keywordtype">int</span> redundant()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00096"></a>00096     <span class="keywordtype">void</span> set_redundant(<span class="keywordtype">int</span> i) { redundant_ = i; }
<a name="l00097"></a>00097 
<a name="l00098"></a>00098 };
<a name="l00099"></a>00099 
<a name="l00100"></a>00100 }
<a name="l00101"></a>00101 
<a name="l00102"></a>00102 <span class="preprocessor">#endif</span>
<a name="l00103"></a>00103 <span class="preprocessor"></span>
<a name="l00104"></a>00104 <span class="comment">// Local Variables:</span>
<a name="l00105"></a>00105 <span class="comment">// mode: c++</span>
<a name="l00106"></a>00106 <span class="comment">// End:</span>
</pre></div></div>
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