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<h1>transform_factory.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_factory.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_transformfactory_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_transformfactory_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;util/group/memory.h&gt;</span>
<a name="l00038"></a>00038 <span class="preprocessor">#include &lt;chemistry/molecule/energy.h&gt;</span>
<a name="l00039"></a>00039 <span class="preprocessor">#include &lt;chemistry/qc/basis/integral.h&gt;</span>
<a name="l00040"></a>00040 <span class="preprocessor">#include &lt;chemistry/qc/mbptr12/moindexspace.h&gt;</span>
<a name="l00041"></a>00041 
<a name="l00042"></a>00042 <span class="keyword">using namespace </span>std;
<a name="l00043"></a>00043 
<a name="l00044"></a>00044 <span class="keyword">namespace </span>sc {
<a name="l00045"></a>00045 
<a name="l00046"></a>00046 <span class="keyword">class </span>TwoBodyMOIntsTransform;
<a name="l00047"></a>00047 
<a name="l00050"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html">00050</a> <span class="keyword">class </span><a class="code" href="classsc_1_1MOIntsTransformFactory.html" title="MOIntsTransformFactory is a factory that produces MOIntsTransform objects.">MOIntsTransformFactory</a> : <span class="keyword">virtual</span> <span class="keyword">public</span> <a class="code" href="classsc_1_1SavableState.html" title="Base class for objects that can save/restore state.">SavableState</a> {
<a name="l00051"></a>00051 
<a name="l00052"></a>00052 <span class="keyword">public</span>:
<a name="l00053"></a>00053 
<a name="l00055"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311">00055</a>   <span class="keyword">enum</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311" title="Describes the method of storing transformed MO integrals.">StoreMethod</a> { mem_posix = 0, posix = 1, mem_mpi = 2, mpi = 3, mem_only = 4 };
<a name="l00056"></a>00056 
<a name="l00057"></a>00057 <span class="keyword">private</span>:
<a name="l00058"></a>00058 
<a name="l00059"></a>00059   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MolecularEnergy&gt;</a> top_mole_;   <span class="comment">// Top-level molecular energy to enable checkpointing</span>
<a name="l00060"></a>00060 
<a name="l00061"></a>00061   <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a> integral_;
<a name="l00062"></a>00062   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MessageGrp&gt;</a> msg_;
<a name="l00063"></a>00063   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MemoryGrp&gt;</a> mem_;
<a name="l00064"></a>00064   <a class="code" href="classsc_1_1Ref.html">Ref&lt;ThreadGrp&gt;</a> thr_;
<a name="l00065"></a>00065 
<a name="l00066"></a>00066   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a> space1_;
<a name="l00067"></a>00067   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a> space2_;
<a name="l00068"></a>00068   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a> space3_;
<a name="l00069"></a>00069   <a class="code" href="classsc_1_1Ref.html">Ref&lt;MOIndexSpace&gt;</a> space4_;
<a name="l00070"></a>00070 
<a name="l00071"></a>00071   <span class="keywordtype">size_t</span> memory_;
<a name="l00072"></a>00072   <span class="keywordtype">bool</span> dynamic_;
<a name="l00073"></a>00073   <span class="keywordtype">double</span> print_percent_;
<a name="l00074"></a>00074   <span class="keywordtype">int</span> debug_;
<a name="l00075"></a>00075   <a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311" title="Describes the method of storing transformed MO integrals.">StoreMethod</a> ints_method_;
<a name="l00076"></a>00076   std::string file_prefix_;
<a name="l00077"></a>00077 
<a name="l00078"></a>00078 <span class="keyword">public</span>:
<a name="l00079"></a>00079 
<a name="l00080"></a>00080   <a class="code" href="classsc_1_1MOIntsTransformFactory.html" title="MOIntsTransformFactory is a factory that produces MOIntsTransform objects.">MOIntsTransformFactory</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&amp;);
<a name="l00081"></a>00081   <a class="code" href="classsc_1_1MOIntsTransformFactory.html" title="MOIntsTransformFactory is a factory that produces MOIntsTransform objects.">MOIntsTransformFactory</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a>&amp; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#39968b7153d21484f9ce93127f193c0d" title="Returns the Integral factory.">integral</a>,
<a name="l00082"></a>00082                          <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_1MOIntsTransformFactory.html#c9c5ded0b3be9d7fba9984afb57d7066" 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_1MOIntsTransformFactory.html#0146b0cd91b40414d3ef6ad20879a7f5" title="Returns MOIndexSpace object 2.">space2</a> = 0,
<a name="l00083"></a>00083                          <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_1MOIntsTransformFactory.html#ccc245f61685c4142708e82454b247f0" title="Returns MOIndexSpace object 3.">space3</a> = 0, <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_1MOIntsTransformFactory.html#2467fedb8a42ba07442990bb405d1857" title="Returns MOIndexSpace object 4.">space4</a> = 0);
<a name="l00084"></a>00084   ~<a class="code" href="classsc_1_1MOIntsTransformFactory.html" title="MOIntsTransformFactory is a factory that produces MOIntsTransform objects.">MOIntsTransformFactory</a>();
<a name="l00085"></a>00085 
<a name="l00086"></a>00086   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#618aefacbef9cee77c839bb65945bedf" 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="l00087"></a>00087 
<a name="l00089"></a>00089   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#6312f471d038ad235cb9ea5a7448b95e" title="Sets the orbital spaces.">set_spaces</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_1MOIntsTransformFactory.html#c9c5ded0b3be9d7fba9984afb57d7066" 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_1MOIntsTransformFactory.html#0146b0cd91b40414d3ef6ad20879a7f5" title="Returns MOIndexSpace object 2.">space2</a> = 0,
<a name="l00090"></a>00090                   <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_1MOIntsTransformFactory.html#ccc245f61685c4142708e82454b247f0" title="Returns MOIndexSpace object 3.">space3</a> = 0, <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_1MOIntsTransformFactory.html#2467fedb8a42ba07442990bb405d1857" title="Returns MOIndexSpace object 4.">space4</a> = 0);
<a name="l00091"></a>00091 
<a name="l00093"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#a4e17948721aaf1e6c95317b914fbd48">00093</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#a4e17948721aaf1e6c95317b914fbd48" title="Specifies the top-level MolecularEnergy object to use for checkpointing.">set_top_mole</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref&lt;MolecularEnergy&gt;</a>&amp; top_mole) { top_mole_ = top_mole; }
<a name="l00095"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#6cb0fcc5e90bafb28705c43d4047b22a">00095</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#6cb0fcc5e90bafb28705c43d4047b22a" title="Sets the method of storing transformed MO integrals. Default method is mem_posix...">set_ints_method</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311" title="Describes the method of storing transformed MO integrals.">StoreMethod</a> method) { ints_method_ = method; }
<a name="l00097"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#188ed3435813bf7b69fb0038711b373a">00097</a>   <span class="keywordtype">void</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#188ed3435813bf7b69fb0038711b373a" title="Sets the name of the file to hold the integrals.">set_file_prefix</a>(<span class="keyword">const</span> std::string&amp; prefix) { file_prefix_ = prefix; }
<a name="l00098"></a>00098   <span class="keywordtype">void</span> set_debug(<span class="keywordtype">int</span> debug) { debug_ = debug; }
<a name="l00099"></a>00099   <span class="keywordtype">void</span> set_dynamic(<span class="keywordtype">bool</span> dynamic) { dynamic_ = dynamic; }
<a name="l00100"></a>00100   <span class="keywordtype">void</span> set_print_percent(<span class="keywordtype">double</span> print_percent) { print_percent_ = print_percent; }
<a name="l00101"></a>00101   <span class="keywordtype">void</span> set_memory(<span class="keywordtype">size_t</span> nbytes) { memory_ = nbytes; }
<a name="l00102"></a>00102 
<a name="l00104"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#39968b7153d21484f9ce93127f193c0d">00104</a>   <a class="code" href="classsc_1_1Ref.html">Ref&lt;Integral&gt;</a> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#39968b7153d21484f9ce93127f193c0d" title="Returns the Integral factory.">integral</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> integral_; };
<a name="l00106"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#1109ff99954d9f44e0547dcbd3907db8">00106</a>   <span class="keyword">const</span> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311" title="Describes the method of storing transformed MO integrals.">StoreMethod</a> <a class="code" href="classsc_1_1MOIntsTransformFactory.html#1109ff99954d9f44e0547dcbd3907db8" title="Returns the method of storing transformed MO integrals.">ints_method</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ints_method_; }
<a name="l00108"></a><a class="code" href="classsc_1_1MOIntsTransformFactory.html#4c297fac062469319e6171c55c5b2c54">00108</a>   <span class="keyword">const</span> std::string <a class="code" href="classsc_1_1MOIntsTransformFactory.html#4c297fac062469319e6171c55c5b2c54" title="Sets the name of the file to hold the integrals.">file_prefix</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> file_prefix_; }
<a name="l00109"></a>00109   <span class="keyword">const</span> <span class="keywordtype">int</span> debug()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> debug_; }
<a name="l00110"></a>00110   <span class="keyword">const</span> <span class="keywordtype">bool</span> dynamic()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> dynamic_; }
<a name="l00111"></a>00111   <span class="keyword">const</span> <span class="keywordtype">double</span> print_percent()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> print_percent_; }
<a name="l00112"></a>00112   <span class="keyword">const</span> <span class="keywordtype">size_t</span> memory()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> memory_; }
<a name="l00113"></a>00113 
<a name="l00115"></a>00115   Ref&lt;MOIndexSpace&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#c9c5ded0b3be9d7fba9984afb57d7066" title="Returns MOIndexSpace object 1.">space1</a>() <span class="keyword">const</span>;
<a name="l00117"></a>00117   Ref&lt;MOIndexSpace&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#0146b0cd91b40414d3ef6ad20879a7f5" title="Returns MOIndexSpace object 2.">space2</a>() <span class="keyword">const</span>;
<a name="l00119"></a>00119   Ref&lt;MOIndexSpace&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#ccc245f61685c4142708e82454b247f0" title="Returns MOIndexSpace object 3.">space3</a>() <span class="keyword">const</span>;
<a name="l00121"></a>00121   Ref&lt;MOIndexSpace&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#2467fedb8a42ba07442990bb405d1857" title="Returns MOIndexSpace object 4.">space4</a>() <span class="keyword">const</span>;
<a name="l00122"></a>00122 
<a name="l00125"></a>00125   Ref&lt;TwoBodyMOIntsTransform&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#83837d7bed78437dd2be934c5fd7f88e" title="Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored...">twobody_transform_13</a>(<span class="keyword">const</span> std::string&amp; <span class="keywordtype">id</span>);
<a name="l00126"></a>00126 
<a name="l00129"></a>00129   Ref&lt;TwoBodyMOIntsTransform&gt; <a class="code" href="classsc_1_1MOIntsTransformFactory.html#b925d4328a12523fff3012d69642a88b" title="Creates an TwoBodyMOIntsTransform object that will compute (pq|rs) integrals stored...">twobody_transform_12</a>(<span class="keyword">const</span> std::string&amp; <span class="keywordtype">id</span>);
<a name="l00130"></a>00130   
<a name="l00131"></a>00131 };
<a name="l00132"></a>00132 
<a name="l00133"></a>00133 }
<a name="l00134"></a>00134 
<a name="l00135"></a>00135 <span class="preprocessor">#include &lt;chemistry/qc/mbptr12/transform_tbint.h&gt;</span>
<a name="l00136"></a>00136 
<a name="l00137"></a>00137 <span class="preprocessor">#endif</span>
<a name="l00138"></a>00138 <span class="preprocessor"></span>
<a name="l00139"></a>00139 <span class="comment">// Local Variables:</span>
<a name="l00140"></a>00140 <span class="comment">// mode: c++</span>
<a name="l00141"></a>00141 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00142"></a>00142 <span class="comment">// End:</span>
<a name="l00143"></a>00143 
<a name="l00144"></a>00144 
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