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<h1>tbintcints.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">// tbint.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2001 Edward Valeev</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Edward Valeev &lt;edward.valeev@chemistry.gatech.edu&gt;</span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: EV</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_cints_tbint_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_cints_tbint_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#include &lt;chemistry/qc/basis/tbint.h&gt;</span>
<a name="l00032"></a>00032 <span class="preprocessor">#include &lt;chemistry/qc/cints/int2e.h&gt;</span>
<a name="l00033"></a>00033 
<a name="l00034"></a>00034 <span class="keyword">namespace </span>sc {
<a name="l00035"></a>00035 
<a name="l00036"></a>00036 <span class="comment">// Types of available 2-electron integral evaluators</span>
<a name="l00037"></a>00037 <span class="keyword">typedef</span> <span class="keyword">enum</span> {erieval = 0, grteval = 1, greval = 2} tbinteval;
<a name="l00038"></a>00038 
<a name="l00040"></a><a class="code" href="classsc_1_1TwoBodyIntCints.html">00040</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyIntCints.html" title="This implements electron repulsion integrals in the IntCints library.">TwoBodyIntCints</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="l00041"></a>00041   <span class="keyword">protected</span>:
<a name="l00042"></a>00042     <a class="code" href="classsc_1_1Ref.html">Ref&lt;Int2eCints&gt;</a> int2ecints_;
<a name="l00043"></a>00043   
<a name="l00044"></a>00044   <span class="keyword">public</span>:
<a name="l00045"></a>00045     <a class="code" href="classsc_1_1TwoBodyIntCints.html" title="This implements electron repulsion integrals in the IntCints library.">TwoBodyIntCints</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="l00046"></a>00046                  <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b1,
<a name="l00047"></a>00047                  <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b2,
<a name="l00048"></a>00048                  <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b3,
<a name="l00049"></a>00049                  <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b4,
<a name="l00050"></a>00050                  <span class="keywordtype">size_t</span> storage, tbinteval int2etype);
<a name="l00051"></a>00051     ~<a class="code" href="classsc_1_1TwoBodyIntCints.html" title="This implements electron repulsion integrals in the IntCints library.">TwoBodyIntCints</a>();
<a name="l00052"></a>00052 
<a name="l00053"></a>00053     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyIntCints.html#e4fdb2c01087c4a666cb5a530c6b7c72" 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="l00054"></a>00054     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntCints.html#48a318b5e482aa5b8fd87095ba1b1cfb" 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="l00055"></a>00055 
<a name="l00056"></a>00056     <span class="keywordtype">size_t</span> used_storage()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int2ecints_-&gt;storage_used(); }
<a name="l00057"></a>00057     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyIntCints.html#2225ee7af8303d07b276cce0de7b120a" title="This storage is used to cache computed integrals.">set_integral_storage</a>(<span class="keywordtype">size_t</span> storage);
<a name="l00058"></a>00058 
<a name="l00059"></a><a class="code" href="classsc_1_1TwoBodyIntCints.html#d98bd834fff500cc5c05fe5d4e6ccb67">00059</a>     <span class="keyword">const</span> <span class="keywordtype">double</span> *<a class="code" href="classsc_1_1TwoBodyIntCints.html#d98bd834fff500cc5c05fe5d4e6ccb67" title="The computed shell integrals will be put in the buffer returned by this member.">buffer</a>(<a class="code" href="classsc_1_1TwoBodyInt.html#bdb2ef0bc352b1fc45d24762db128740" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">tbint_type</a> te_type)<span class="keyword"> const </span>{
<a name="l00060"></a>00060       <span class="keywordflow">return</span> int2ecints_-&gt;buffer(te_type);
<a name="l00061"></a>00061     }
<a name="l00062"></a>00062 };
<a name="l00063"></a>00063 
<a name="l00066"></a><a class="code" href="classsc_1_1TwoBodyDerivIntCints.html">00066</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyDerivIntCints.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntCints</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="l00067"></a>00067   <span class="keyword">protected</span>:
<a name="l00068"></a>00068     <a class="code" href="classsc_1_1Ref.html">Ref&lt;Int2eCints&gt;</a> int2ecints_;
<a name="l00069"></a>00069 
<a name="l00070"></a>00070   <span class="keyword">public</span>:
<a name="l00071"></a>00071     <a class="code" href="classsc_1_1TwoBodyDerivIntCints.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntCints</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="l00072"></a>00072                       <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b1,
<a name="l00073"></a>00073                       <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b2,
<a name="l00074"></a>00074                       <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b3,
<a name="l00075"></a>00075                       <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;GaussianBasisSet&gt;</a>&amp;b4,
<a name="l00076"></a>00076                       <span class="keywordtype">size_t</span> storage, tbinteval int2etype);
<a name="l00077"></a>00077     ~<a class="code" href="classsc_1_1TwoBodyDerivIntCints.html" title="This implements electron repulsion derivative integrals in the IntV3 library.">TwoBodyDerivIntCints</a>();
<a name="l00078"></a>00078 
<a name="l00079"></a>00079     <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyDerivIntCints.html#29a94f981661b2f3c5c732fe3a4f4aed" 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="l00080"></a>00080     <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyDerivIntCints.html#9e58f13dc9541e30e1cdb272221b27b2" 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>&amp;);
<a name="l00081"></a>00081 
<a name="l00082"></a>00082     <span class="keywordtype">size_t</span> used_storage()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> int2ecints_-&gt;storage_used(); }
<a name="l00083"></a>00083 };
<a name="l00084"></a>00084 
<a name="l00085"></a>00085 }
<a name="l00086"></a>00086 
<a name="l00087"></a>00087 <span class="preprocessor">#endif</span>
<a name="l00088"></a>00088 <span class="preprocessor"></span>
<a name="l00089"></a>00089 <span class="comment">// Local Variables:</span>
<a name="l00090"></a>00090 <span class="comment">// mode: c++</span>
<a name="l00091"></a>00091 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00092"></a>00092 <span class="comment">// End:</span>
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