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<h1>transform_ijxy.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">// transform_ijxy.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 2004 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">#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_mbptr12_transformijxy_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_transformijxy_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include &lt;string&gt;</span>
<a name="l00036"></a>00036 <span class="preprocessor">#include &lt;util/ref/ref.h&gt;</span>
<a name="l00037"></a>00037 <span class="preprocessor">#include &lt;chemistry/qc/mbptr12/transform_tbint.h&gt;</span>
<a name="l00038"></a>00038 
<a name="l00039"></a>00039 <span class="keyword">using namespace </span>std;
<a name="l00040"></a>00040 
<a name="l00041"></a>00041 <span class="keyword">namespace </span>sc {
<a name="l00042"></a>00042 
<a name="l00046"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html">00046</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html" title="TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct...">TwoBodyMOIntsTransform_ijxy</a> : <span class="keyword">public</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</a> {
<a name="l00047"></a>00047 
<a name="l00048"></a>00048   <span class="comment">// Initialize the MO integrals accumulator</span>
<a name="l00049"></a>00049   <span class="keywordtype">void</span> init_acc();
<a name="l00050"></a>00050   <span class="comment">// Compute required dynamic memory for a given batch size</span>
<a name="l00051"></a>00051   distsize_t compute_transform_dynamic_memory_(<span class="keywordtype">int</span> ni) <span class="keyword">const</span>;
<a name="l00052"></a>00052 
<a name="l00053"></a>00053 <span class="keyword">public</span>:
<a name="l00054"></a>00054 
<a name="l00055"></a>00055   <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html" title="TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct...">TwoBodyMOIntsTransform_ijxy</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&amp;);
<a name="l00056"></a>00056   <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html" title="TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct...">TwoBodyMOIntsTransform_ijxy</a>(<span class="keyword">const</span> std::string&amp; <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#461e8339d01295c0b8a4bef9e96c3641" title="Returns the name of the transform.">name</a>, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIntsTransformFactory&gt;</a>&amp; factory,
<a name="l00057"></a>00057                               <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#e9187e388151b325067891caed33d77d" title="Returns MOIndexSpace object 1.">space1</a>, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#1ffdfec1a081525155dbde14a53400b7" title="Returns MOIndexSpace object 2.">space2</a>,
<a name="l00058"></a>00058                               <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#532fd1445862c9dec0052b304f202e8f" title="Returns MOIndexSpace object 3.">space3</a>, <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a>&amp; <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#c551c606b1a5d44efaff862c8ae8a3a3" title="Returns MOIndexSpace object 4.">space4</a>);
<a name="l00059"></a>00059   ~<a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html" title="TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct...">TwoBodyMOIntsTransform_ijxy</a>();
<a name="l00060"></a>00060 
<a name="l00061"></a>00061   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#ead8c2e148b4ea56c06a80855f6fd0bb" title="Save the base classes (with save_data_state) and the members in the same order that...">save_data_state</a>(<a class="code" href="classsc_1_1StateOut.html" title="Serializes objects that derive from SavableState.">StateOut</a>&amp;);
<a name="l00062"></a>00062 
<a name="l00064"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#edf2cc64453fc73927056cf23516d189">00064</a>   std::string <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#edf2cc64453fc73927056cf23516d189" title="Implementation of TwoBodyMOIntsTransform::type().">type</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> <span class="stringliteral">"ijxy"</span>; }
<a name="l00065"></a>00065 
<a name="l00068"></a>00068   <span class="keyword">const</span> <span class="keywordtype">size_t</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#550dfc8a8bda6a9a6208fa181c667a9c" title="Returns the number of bytes allocated for each ij-block of integrals of one type...">memgrp_blksize</a>() <span class="keyword">const</span>;
<a name="l00069"></a>00069 
<a name="l00071"></a>00071   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#b0326d77c3fb3a5c351632f9d98635d9" title="Computes transformed integrals.">compute</a>();
<a name="l00073"></a>00073   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform__ijxy.html#cfbfb235487afe867328d4921ee8eb1e" title="Check symmetry of transformed integrals.">check_int_symm</a>(<span class="keywordtype">double</span> threshold = <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0" title="By default, integrals smaller than zero_integral are considered zero.">TwoBodyMOIntsTransform::zero_integral</a>) <span class="keyword">const</span> throw (<a class="code" href="classsc_1_1ProgrammingError.html" title="This is thrown when a situations arises that should be impossible.">ProgrammingError</a>);
<a name="l00074"></a>00074 };
<a name="l00075"></a>00075 
<a name="l00076"></a>00076 }
<a name="l00077"></a>00077 
<a name="l00078"></a>00078 <span class="preprocessor">#endif</span>
<a name="l00079"></a>00079 <span class="preprocessor"></span>
<a name="l00080"></a>00080 <span class="comment">// Local Variables:</span>
<a name="l00081"></a>00081 <span class="comment">// mode: c++</span>
<a name="l00082"></a>00082 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00083"></a>00083 <span class="comment">// End:</span>
<a name="l00084"></a>00084 
<a name="l00085"></a>00085 
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