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<h1>tbintv3.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">// tbintv3.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">#ifndef _chemistry_qc_intv3_tbintv3_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intv3_tbintv3_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00032"></a>00032 <span class="preprocessor">#include <chemistry/qc/intv3/int2e.h></span>
<a name="l00033"></a>00033
<a name="l00034"></a>00034 <span class="keyword">namespace </span>sc {
<a name="l00035"></a>00035
<a name="l00037"></a><a class="code" href="classsc_1_1TwoBodyIntV3.html">00037</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyIntV3.html" title="This implements electron repulsion integrals in the IntV3 library.">TwoBodyIntV3</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="l00038"></a>00038 <span class="keyword">protected</span>:
<a name="l00039"></a>00039 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eV3></a> int2ev3_;
<a name="l00040"></a>00040
<a name="l00041"></a>00041 <span class="keyword">public</span>:
<a name="l00042"></a>00042 <a class="code" href="classsc_1_1TwoBodyIntV3.html" title="This implements electron repulsion integrals in the IntV3 library.">TwoBodyIntV3</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 class="code" href="classsc_1_1TwoBodyInt.html#d82057c5dd1dec3ea34955d5f983f051" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00043"></a>00043 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00044"></a>00044 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00045"></a>00045 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00046"></a>00046 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b4,
<a name="l00047"></a>00047 <span class="keywordtype">size_t</span> storage);
<a name="l00048"></a>00048 ~<a class="code" href="classsc_1_1TwoBodyIntV3.html" title="This implements electron repulsion integrals in the IntV3 library.">TwoBodyIntV3</a>();
<a name="l00049"></a>00049
<a name="l00050"></a>00050 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyIntV3.html#5d1af04de0db81358c8cbd9e3f033e73" 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="l00051"></a>00051 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntV3.html#f51ab7eb3ef22b2b75350adac2ebeceb" 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="l00052"></a>00052
<a name="l00053"></a>00053 <span class="keywordtype">size_t</span> storage_used() { <span class="keywordflow">return</span> int2ev3_->storage_used(); }
<a name="l00054"></a>00054 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntV3.html#0eab862e18f5723ad0a80cbc980c7cf2" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00055"></a>00055 };
<a name="l00056"></a>00056
<a name="l00059"></a><a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html">00059</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html" title="This implements electron repulsion integrals involving three centers in the IntV3...">TwoBodyThreeCenterIntV3</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyThreeCenterInt</a> {
<a name="l00060"></a>00060 <span class="keyword">protected</span>:
<a name="l00061"></a>00061 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eV3></a> int2ev3_;
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <span class="keyword">public</span>:
<a name="l00064"></a>00064 <a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html" title="This implements electron repulsion integrals involving three centers in the IntV3...">TwoBodyThreeCenterIntV3</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 class="code" href="classsc_1_1TwoBodyThreeCenterInt.html#6b46371df0c3ebddaf2734f404fb1234" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00065"></a>00065 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00066"></a>00066 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00067"></a>00067 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00068"></a>00068 <span class="keywordtype">size_t</span> storage);
<a name="l00069"></a>00069 ~<a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html" title="This implements electron repulsion integrals involving three centers in the IntV3...">TwoBodyThreeCenterIntV3</a>();
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html#f06bcd5af1285bd538898cb12503ffca" 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>);
<a name="l00072"></a>00072 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html#11d9ecbd1b00f07bee1e7f6cba487a08" title="Given three 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>);
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keywordtype">size_t</span> storage_used() { <span class="keywordflow">return</span> int2ev3_->storage_used(); }
<a name="l00075"></a>00075 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyThreeCenterIntV3.html#fbdf1c85501312709b25ab221a42c203" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00076"></a>00076 };
<a name="l00077"></a>00077
<a name="l00080"></a><a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html">00080</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html" title="This implements electron repulsion integrals involving two centers in the IntV3 library...">TwoBodyTwoCenterIntV3</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterInt.html" title="This is an abstract base type for classes that compute integrals involving two electrons...">TwoBodyTwoCenterInt</a> {
<a name="l00081"></a>00081 <span class="keyword">protected</span>:
<a name="l00082"></a>00082 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eV3></a> int2ev3_;
<a name="l00083"></a>00083
<a name="l00084"></a>00084 <span class="keyword">public</span>:
<a name="l00085"></a>00085 <a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html" title="This implements electron repulsion integrals involving two centers in the IntV3 library...">TwoBodyTwoCenterIntV3</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 class="code" href="classsc_1_1TwoBodyTwoCenterInt.html#3bc897e3549fe8c44c8380df754183c4" title="Return the integral factory that was used to create this object.">integral</a>,
<a name="l00086"></a>00086 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00087"></a>00087 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00088"></a>00088 <span class="keywordtype">size_t</span> storage);
<a name="l00089"></a>00089 ~<a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html" title="This implements electron repulsion integrals involving two centers in the IntV3 library...">TwoBodyTwoCenterIntV3</a>();
<a name="l00090"></a>00090
<a name="l00091"></a>00091 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html#85c6b0a32af3fcf133a84eb86bb322db" 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>);
<a name="l00092"></a>00092 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html#2a1e6659a32c69e3e7f9082d44630735" 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>);
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="keywordtype">size_t</span> storage_used() { <span class="keywordflow">return</span> int2ev3_->storage_used(); }
<a name="l00095"></a>00095 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyTwoCenterIntV3.html#189a9d9610ea17da9ed20a389f58cdfe" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00096"></a>00096 };
<a name="l00097"></a>00097
<a name="l00100"></a><a class="code" href="classsc_1_1TwoBodyDerivIntV3.html">00100</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyDerivIntV3.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntV3</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="l00101"></a>00101 <span class="keyword">protected</span>:
<a name="l00102"></a>00102 <a class="code" href="classsc_1_1Ref.html">Ref<Int2eV3></a> int2ev3_;
<a name="l00103"></a>00103
<a name="l00104"></a>00104 <span class="keyword">public</span>:
<a name="l00105"></a>00105 <a class="code" href="classsc_1_1TwoBodyDerivIntV3.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntV3</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="l00106"></a>00106 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b1,
<a name="l00107"></a>00107 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b2,
<a name="l00108"></a>00108 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b3,
<a name="l00109"></a>00109 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&b4,
<a name="l00110"></a>00110 <span class="keywordtype">size_t</span> storage);
<a name="l00111"></a>00111 ~<a class="code" href="classsc_1_1TwoBodyDerivIntV3.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntV3</a>();
<a name="l00112"></a>00112
<a name="l00113"></a>00113 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivIntV3.html#8c448da79a173e742ff1059c48615162" 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="l00114"></a>00114 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyDerivIntV3.html#071eeb5e48f14916c26d6617ec32539f" 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="l00115"></a>00115
<a name="l00116"></a>00116 <span class="keywordtype">size_t</span> storage_used() { <span class="keywordflow">return</span> int2ev3_->storage_used(); }
<a name="l00117"></a>00117 };
<a name="l00118"></a>00118
<a name="l00119"></a>00119 }
<a name="l00120"></a>00120
<a name="l00121"></a>00121 <span class="preprocessor">#endif</span>
<a name="l00122"></a>00122 <span class="preprocessor"></span>
<a name="l00123"></a>00123 <span class="comment">// Local Variables:</span>
<a name="l00124"></a>00124 <span class="comment">// mode: c++</span>
<a name="l00125"></a>00125 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00126"></a>00126 <span class="comment">// End:</span>
</pre></div></div>
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Mandriva
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