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<h1>tbintcca.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">// tbintcca.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: Joe Kenny <jpkenny@sandia.gov></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: Joe Kenny</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_tbintcca_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intcca_tbintcca_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <chemistry/qc/intcca/int2e.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <Chemistry_QC_GaussianBasis_IntegralEvaluatorFactory.hh></span>
<a name="l00038"></a>00038
<a name="l00039"></a>00039 <span class="keyword">using namespace </span>std;
<a name="l00040"></a>00040 <span class="keyword">using namespace </span>Chemistry::QC::GaussianBasis;
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">namespace </span>sc {
<a name="l00043"></a>00043
<a name="l00045"></a><a class="code" href="classsc_1_1TwoBodyIntCCA.html">00045</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyIntCCA.html" title="This implements two body integrals through the CCA interface.">TwoBodyIntCCA</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1TwoBodyInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyInt</a> {
<a name="l00046"></a>00046 <span class="keyword">protected</span>:
<a name="l00047"></a>00047 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eCCA></a> int2ecca_;
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keyword">public</span>:
<a name="l00050"></a>00050 <a class="code" href="classsc_1_1TwoBodyIntCCA.html" title="This implements two body integrals through the CCA interface.">TwoBodyIntCCA</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>*,
<a name="l00051"></a>00051 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00052"></a>00052 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00053"></a>00053 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00054"></a>00054 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b4,
<a name="l00055"></a>00055 <span class="keywordtype">size_t</span> storage, IntegralEvaluatorFactory,
<a name="l00056"></a>00056 <span class="keywordtype">bool</span>, <span class="keywordtype">string</span> );
<a name="l00057"></a>00057 ~<a class="code" href="classsc_1_1TwoBodyIntCCA.html" title="This implements two body integrals through the CCA interface.">TwoBodyIntCCA</a>() {};
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyIntCCA.html#458fca9f38a54486106aec3debbe983d" title="Return log base 2 of the maximum magnitude of any integral in a shell block obtained...">log2_shell_bound</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00060"></a>00060 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntCCA.html#6f0bbacaa3c9a59201d9dea831cc1559" title="Given four shell indices, integrals will be computed and placed in the buffer.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <span class="keywordtype">size_t</span> storage_used();
<a name="l00063"></a>00063 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntCCA.html#5e3429358426adee5c4ca2ead9589fd2" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00064"></a><a class="code" href="classsc_1_1TwoBodyIntCCA.html#3578340af06d314a553cc62c92bd6a44">00064</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyIntCCA.html#3578340af06d314a553cc62c92bd6a44" title="If redundant is true, then keep redundant integrals in the buffer.">redundant</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int2ecca_->redundant(); }
<a name="l00065"></a><a class="code" href="classsc_1_1TwoBodyIntCCA.html#3f9449116f244f4535f5a054edce90cb">00065</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntCCA.html#3f9449116f244f4535f5a054edce90cb" title="See redundant().">set_redundant</a>(<span class="keywordtype">int</span> i) { int2ecca_->set_redundant(i); }
<a name="l00066"></a>00066 };
<a name="l00067"></a>00067
<a name="l00070"></a><a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html">00070</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html" title="This implements two body derivative integrals through the CCA interface.">TwoBodyDerivIntCCA</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1TwoBodyDerivInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyDerivInt</a> {
<a name="l00071"></a>00071 <span class="keyword">protected</span>:
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eCCA></a> int2ecca_;
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keyword">public</span>:
<a name="l00075"></a>00075 <a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html" title="This implements two body derivative integrals through the CCA interface.">TwoBodyDerivIntCCA</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>*,
<a name="l00076"></a>00076 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00077"></a>00077 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00078"></a>00078 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00079"></a>00079 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b4,
<a name="l00080"></a>00080 <span class="keywordtype">size_t</span> storage, IntegralEvaluatorFactory, <span class="keywordtype">bool</span>, <span class="keywordtype">string</span>);
<a name="l00081"></a>00081 ~<a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html" title="This implements two body derivative integrals through the CCA interface.">TwoBodyDerivIntCCA</a>() {};
<a name="l00082"></a>00082
<a name="l00083"></a>00083 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html#779fc9c22dd91b42243a7f0d921614cc" title="Return log base 2 of the maximum magnitude of any integral in a shell block.">log2_shell_bound</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00084"></a>00084 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyDerivIntCCA.html#7c4c89f72f08b10ddb41d22f8855b920" title="Given for shell indices, this will cause the integral buffer to be filled in.">compute_shell</a>(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</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="l00085"></a>00085
<a name="l00086"></a>00086 <span class="keywordtype">size_t</span> storage_used();
<a name="l00087"></a>00087 <span class="keywordtype">void</span> set_integral_storage(<span class="keywordtype">size_t</span> storage);
<a name="l00088"></a>00088 <span class="keywordtype">int</span> redundant()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int2ecca_->redundant(); }
<a name="l00089"></a>00089 <span class="keywordtype">void</span> set_redundant(<span class="keywordtype">int</span> i) { int2ecca_->set_redundant(i); }
<a name="l00090"></a>00090 };
<a name="l00091"></a>00091
<a name="l00092"></a>00092 }
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="preprocessor">#endif</span>
<a name="l00095"></a>00095 <span class="preprocessor"></span>
<a name="l00096"></a>00096 <span class="comment">// Local Variables:</span>
<a name="l00097"></a>00097 <span class="comment">// mode: c++</span>
<a name="l00098"></a>00098 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00099"></a>00099 <span class="comment">// End:</span>
</pre></div></div>
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