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<h1>transform_tbint.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_tbint.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 <edward.valeev@chemistry.gatech.edu></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_transformtbint_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_mbptr12_transformtbint_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <string></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/class/scexception.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/basis/distshpair.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/mbptr12/r12ia.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/mbptr12/moindexspace.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/mbptr12/transform_factory.h></span>
<a name="l00042"></a>00042
<a name="l00043"></a>00043 <span class="keyword">using namespace </span>std;
<a name="l00044"></a>00044
<a name="l00045"></a>00045 <span class="keyword">namespace </span>sc {
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="keyword">class </span>MOIntsTransformFactory;
<a name="l00048"></a>00048
<a name="l00052"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html">00052</a> <span class="keyword">class </span><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</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="l00053"></a>00053
<a name="l00054"></a>00054 <span class="comment">// Construct the integrals accumulator object</span>
<a name="l00055"></a>00055 <span class="comment">// This function depends on the particulars of the transformation</span>
<a name="l00056"></a>00056 <span class="keyword">virtual</span> <span class="keywordtype">void</span> init_acc() = 0;
<a name="l00057"></a>00057 <span class="comment">// Compute required dynamic memory for a given batch size</span>
<a name="l00058"></a>00058 <span class="comment">// implementation depends on the particulars of the concrete type</span>
<a name="l00059"></a>00059 <span class="keyword">virtual</span> distsize_t compute_transform_dynamic_memory_(<span class="keywordtype">int</span> ni) <span class="keyword">const</span> = 0;
<a name="l00060"></a>00060
<a name="l00061"></a>00061 <span class="keyword">protected</span>:
<a name="l00064"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0">00064</a> <span class="keyword">static</span> <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#52ec101c5b8de59661efe6ac463385b0" title="By default, integrals smaller than zero_integral are considered zero.">zero_integral</a> = 1.0e-12;
<a name="l00066"></a><a class="code" href="structsc_1_1TwoBodyMOIntsTransform_1_1MOSpaces.html">00066</a> <span class="keyword">typedef</span> <span class="keyword">struct </span>{
<a name="l00067"></a>00067 <span class="keyword">enum</span> {Space1, Space2, Space3, Space4};
<a name="l00068"></a>00068 } <a class="code" href="structsc_1_1TwoBodyMOIntsTransform_1_1MOSpaces.html" title="Predefined enumerated type for the MO spaces.">MOSpaces</a>;
<a name="l00069"></a>00069
<a name="l00070"></a>00070 std::string name_;
<a name="l00071"></a>00071 <a class="code" href="classsc_1_1Ref.html">Ref<MOIntsTransformFactory></a> factory_;
<a name="l00072"></a>00072
<a name="l00073"></a>00073 <a class="code" href="classsc_1_1Ref.html">Ref<MolecularEnergy></a> top_mole_; <span class="comment">// Top-level molecular energy to enable checkpointing</span>
<a name="l00074"></a>00074 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> msg_;
<a name="l00075"></a>00075 <a class="code" href="classsc_1_1Ref.html">Ref<MemoryGrp></a> mem_;
<a name="l00076"></a>00076 <a class="code" href="classsc_1_1Ref.html">Ref<ThreadGrp></a> thr_;
<a name="l00077"></a>00077 <span class="comment">// Integrals accumulator</span>
<a name="l00078"></a>00078 <a class="code" href="classsc_1_1Ref.html">Ref<R12IntsAcc></a> ints_acc_;
<a name="l00079"></a>00079
<a name="l00080"></a>00080 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> space1_;
<a name="l00081"></a>00081 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> space2_;
<a name="l00082"></a>00082 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> space3_;
<a name="l00083"></a>00083 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> space4_;
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <span class="keywordtype">int</span> num_te_types_;
<a name="l00086"></a>00086 <span class="keywordtype">size_t</span> memory_;
<a name="l00087"></a>00087 <span class="keywordtype">bool</span> dynamic_;
<a name="l00088"></a>00088 <span class="keywordtype">double</span> print_percent_;
<a name="l00089"></a>00089 <a class="code" href="classsc_1_1DistShellPair_1_1SharedData.html" title="This is used to store data that must be shared between all cooperating shell pairs...">DistShellPair::SharedData</a> spdata_;
<a name="l00090"></a>00090 <span class="keywordtype">int</span> debug_;
<a name="l00091"></a>00091 <a class="code" href="classsc_1_1MOIntsTransformFactory.html#79bd8efff290f0ad710cad089c944311" title="Describes the method of storing transformed MO integrals.">MOIntsTransformFactory::StoreMethod</a> ints_method_;
<a name="l00092"></a>00092 std::string file_prefix_;
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="comment">// These variables are never saved but computed every time in case environment</span>
<a name="l00095"></a>00095 <span class="comment">// has changed or it's a restart </span>
<a name="l00096"></a>00096 <span class="keywordtype">size_t</span> mem_static_;
<a name="l00097"></a>00097 <span class="keywordtype">int</span> batchsize_;
<a name="l00098"></a>00098 <span class="keywordtype">int</span> npass_;
<a name="l00099"></a>00099
<a name="l00101"></a>00101 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#f254db373ddf31e085ba79a1a2819e96" title="returns index in range of space1_ where to start the transformation">restart_orbital</a>() <span class="keyword">const</span>;
<a name="l00102"></a>00102
<a name="l00103"></a>00103 <span class="comment">// Compute used static memory and batch size</span>
<a name="l00104"></a>00104 <span class="keywordtype">void</span> init_vars();
<a name="l00105"></a>00105 <span class="comment">// Re-construct the integrals accumulator object</span>
<a name="l00106"></a>00106 <span class="keywordtype">void</span> reinit_acc();
<a name="l00107"></a>00107 <span class="comment">// Allocate distributed memory</span>
<a name="l00108"></a>00108 <span class="keywordtype">void</span> alloc_mem(<span class="keyword">const</span> <span class="keywordtype">size_t</span> localmem);
<a name="l00109"></a>00109 <span class="comment">// Deallocate distributed memory</span>
<a name="l00110"></a>00110 <span class="keywordtype">void</span> dealloc_mem();
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="comment">// Compute batchsize given the amount of used static memory and</span>
<a name="l00113"></a>00113 <span class="comment">// the number of i-orbitals</span>
<a name="l00114"></a>00114 <span class="keywordtype">int</span> compute_transform_batchsize_(<span class="keywordtype">size_t</span> mem_static, <span class="keywordtype">int</span> rank_i);
<a name="l00115"></a>00115
<a name="l00116"></a>00116 <span class="comment">// Compute the number of ij-pairs per this task</span>
<a name="l00117"></a>00117 <span class="keyword">static</span> <span class="keywordtype">int</span> compute_nij(<span class="keyword">const</span> <span class="keywordtype">int</span> rank_i, <span class="keyword">const</span> <span class="keywordtype">int</span> rank_j, <span class="keyword">const</span> <span class="keywordtype">int</span> nproc, <span class="keyword">const</span> <span class="keywordtype">int</span> me);
<a name="l00118"></a>00118
<a name="l00122"></a>00122 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#78646eaaa87a0def20ff5de6d91b2b8c" title="Generates a report on memory for the transform : user-specified limits, projected...">memory_report</a>(std::ostream& os = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00126"></a>00126 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#28f0111653cb40cda24c3e187729710c" title="Generates a report on MO spaces for the transform.">mospace_report</a>(std::ostream& os = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00127"></a>00127
<a name="l00130"></a>00130 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#6c954368b16f15f38742c168218a64a1" title="Prints out standard header.">print_header</a>(std::ostream& os = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00133"></a>00133 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#97e8fd8c03eaca3aafb8692e1a45ce15" title="Prints out standard footer.">print_footer</a>(std::ostream& os = <a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>()) <span class="keyword">const</span>;
<a name="l00134"></a>00134
<a name="l00135"></a>00135 <span class="keyword">public</span>:
<a name="l00136"></a>00136
<a name="l00137"></a>00137 <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</a>(<a class="code" href="classsc_1_1StateIn.html" title="Restores objects that derive from SavableState.">StateIn</a>&);
<a name="l00138"></a>00138 <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html" title="TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct...">TwoBodyMOIntsTransform</a>(<span class="keyword">const</span> std::string& <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<MOIntsTransformFactory></a>& factory,
<a name="l00139"></a>00139 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& <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<MOIndexSpace></a>& <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#1ffdfec1a081525155dbde14a53400b7" title="Returns MOIndexSpace object 2.">space2</a>,
<a name="l00140"></a>00140 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a>& <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<MOIndexSpace></a>& <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#c551c606b1a5d44efaff862c8ae8a3a3" title="Returns MOIndexSpace object 4.">space4</a>);
<a name="l00141"></a>00141 ~<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="l00142"></a>00142
<a name="l00143"></a>00143 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#8f60e385ee605252562586d5889f9ba2" 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>&);
<a name="l00144"></a>00144
<a name="l00146"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#461e8339d01295c0b8a4bef9e96c3641">00146</a> std::string <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#461e8339d01295c0b8a4bef9e96c3641" title="Returns the name of the transform.">name</a>()<span class="keyword"> const </span>{<span class="keywordflow">return</span> name_;}
<a name="l00148"></a>00148 <span class="keyword">virtual</span> std::string <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#f2587b7820bc527af4c4340f801e2d2d" title="Returns a short label which uniquely identifies the type of transform.">type</a>() <span class="keyword">const</span> =0;
<a name="l00150"></a>00150 <a class="code" href="classsc_1_1Ref.html">Ref<MemoryGrp></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#bdda630b54e8cc24f0ff4199d8602ac5" title="Returns the MemoryGrp object.">mem</a>() <span class="keyword">const</span>;
<a name="l00152"></a>00152 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#a0c21e6db6d38ff4ffdcc66939d9bcdb" title="Returns the MessageGrp object.">msg</a>() <span class="keyword">const</span>;
<a name="l00154"></a>00154 <a class="code" href="classsc_1_1Ref.html">Ref<R12IntsAcc></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#1a18716cb067239d1f07487eeefc0b45" title="Returns the integrals accumulator object.">ints_acc</a>() <span class="keyword">const</span>;
<a name="l00156"></a>00156 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#e9187e388151b325067891caed33d77d" title="Returns MOIndexSpace object 1.">space1</a>() <span class="keyword">const</span>;
<a name="l00158"></a>00158 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#1ffdfec1a081525155dbde14a53400b7" title="Returns MOIndexSpace object 2.">space2</a>() <span class="keyword">const</span>;
<a name="l00160"></a>00160 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#532fd1445862c9dec0052b304f202e8f" title="Returns MOIndexSpace object 3.">space3</a>() <span class="keyword">const</span>;
<a name="l00162"></a>00162 <a class="code" href="classsc_1_1Ref.html">Ref<MOIndexSpace></a> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#c551c606b1a5d44efaff862c8ae8a3a3" title="Returns MOIndexSpace object 4.">space4</a>() <span class="keyword">const</span>;
<a name="l00163"></a>00163
<a name="l00165"></a>00165 <span class="keywordtype">double</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#e91e3054b4bc547913d49fa26151eff1" title="Returns the update print frequency.">print_percent</a>() <span class="keyword">const</span>;
<a name="l00167"></a>00167 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#b08d505cc6a27293be8714d3472349fb" title="Returns the batchsize for each pass of the transformation.">batchsize</a>() <span class="keyword">const</span>;
<a name="l00169"></a>00169 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#0faed5d83944d70bfd234a755fe72f86" title="Returns the debug level.">debug</a>() <span class="keyword">const</span>;
<a name="l00171"></a>00171 <span class="keywordtype">bool</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#37cbb535a67e6e8d7a5c1dbbdb57518a" title="Returns whether to use dynamic load balancing.">dynamic</a>() <span class="keyword">const</span>;
<a name="l00173"></a>00173 <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#3b61463fca26694b8cd32b90c996e3c6" title="Returns the number of types of two body integrals computed.">num_te_types</a>() <span class="keyword">const</span>;
<a name="l00177"></a>00177 <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">size_t</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#8eda9325e32664d08853882ea4494d5f" title="Returns the number of bytes allocated for each ij-block of integrals of one type...">memgrp_blksize</a>() <span class="keyword">const</span> =0;
<a name="l00178"></a>00178
<a name="l00180"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#42e8dd9e346fc11df987ce043d5e3979">00180</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#42e8dd9e346fc11df987ce043d5e3979" 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<MolecularEnergy></a>& top_mole) { top_mole_ = top_mole; }
<a name="l00181"></a>00181
<a name="l00184"></a>00184 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#4d0bc0e1868b9271194c1e2c52ba2491" title="Specifies how many integral types computed by TwoBodyInt to be transformed Default...">set_num_te_types</a>(<span class="keyword">const</span> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#3b61463fca26694b8cd32b90c996e3c6" title="Returns the number of types of two body integrals computed.">num_te_types</a>);
<a name="l00185"></a>00185 <span class="keywordtype">void</span> set_memory(<span class="keyword">const</span> <span class="keywordtype">size_t</span> memory);
<a name="l00186"></a>00186 <span class="keywordtype">void</span> set_debug(<span class="keywordtype">int</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#0faed5d83944d70bfd234a755fe72f86" title="Returns the debug level.">debug</a>) { debug_ = debug; }
<a name="l00187"></a>00187 <span class="keywordtype">void</span> set_dynamic(<span class="keywordtype">bool</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#37cbb535a67e6e8d7a5c1dbbdb57518a" title="Returns whether to use dynamic load balancing.">dynamic</a>) { dynamic_ = dynamic; }
<a name="l00188"></a>00188 <span class="keywordtype">void</span> set_print_percent(<span class="keywordtype">double</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#e91e3054b4bc547913d49fa26151eff1" title="Returns the update print frequency.">print_percent</a>) { print_percent_ = print_percent; }
<a name="l00189"></a>00189
<a name="l00191"></a>00191 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#aba6d38bf0b44c0e4c32f1ba0dabc2c4" title="Computes transformed integrals.">compute</a>() = 0;
<a name="l00193"></a>00193 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#e674d2f85fe2a7497f5a4ecbd594e972" 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 (ProgrammingError) =0;
<a name="l00195"></a>00195 virtual <span class="keywordtype">void</span> <a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#cdba3d69a407397be3bfa8ceb2ae0aa2" title="Make the transform obsolete. Next call to compute() will recompute.">obsolete</a>();
<a name="l00196"></a>00196
<a name="l00199"></a><a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#027d8b516fc18701d7144fb7eb64bff9">00199</a> <a class="code" href="classsc_1_1DistShellPair.html" title="Distributes shell pairs either statically or dynamically.">DistShellPair</a>::SharedData *<a class="code" href="classsc_1_1TwoBodyMOIntsTransform.html#027d8b516fc18701d7144fb7eb64bff9" title="Returns a that data that must be shared between all DistShellPair objects.">shell_pair_data</a>() { <span class="keywordflow">return</span> &spdata_; }
<a name="l00200"></a>00200
<a name="l00201"></a>00201 };
<a name="l00202"></a>00202
<a name="l00203"></a>00203 }
<a name="l00204"></a>00204
<a name="l00205"></a>00205 <span class="preprocessor">#endif</span>
<a name="l00206"></a>00206 <span class="preprocessor"></span>
<a name="l00207"></a>00207 <span class="comment">// Local Variables:</span>
<a name="l00208"></a>00208 <span class="comment">// mode: c++</span>
<a name="l00209"></a>00209 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00210"></a>00210 <span class="comment">// End:</span>
<a name="l00211"></a>00211
<a name="l00212"></a>00212
</pre></div></div>
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