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<h1>int2e.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">// int2e.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 <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_cints_int2e_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_cints_int2e_h</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <limits.h></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00040"></a>00040
<a name="l00041"></a>00041 <span class="keyword">namespace </span>sc {
<a name="l00042"></a>00042
<a name="l00043"></a>00043 <span class="keyword">class </span>Integral;
<a name="l00044"></a>00044
<a name="l00048"></a><a class="code" href="classsc_1_1Int2eCints.html">00048</a> <span class="keyword">class </span><a class="code" href="classsc_1_1Int2eCints.html" title="Int2eCints is an interface to various specializations of two-electron integral evaluators...">Int2eCints</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1RefCount.html" title="The base class for all reference counted objects.">RefCount</a> {
<a name="l00049"></a>00049 <span class="keyword">protected</span>:
<a name="l00050"></a>00050 <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="l00051"></a>00051
<a name="l00052"></a>00052 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs1_;
<a name="l00053"></a>00053 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs2_;
<a name="l00054"></a>00054 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs3_;
<a name="l00055"></a>00055 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bs4_;
<a name="l00056"></a>00056
<a name="l00057"></a>00057 <a class="code" href="classsc_1_1Ref.html">Ref<MessageGrp></a> grp_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell1_;
<a name="l00060"></a>00060 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell2_;
<a name="l00061"></a>00061 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell3_;
<a name="l00062"></a>00062 <a class="code" href="classsc_1_1GaussianShell.html" title="A Gaussian orbital shell.">GaussianShell</a> *int_shell4_;
<a name="l00063"></a>00063
<a name="l00064"></a>00064 <span class="comment">// Whether shells can be permuted</span>
<a name="l00065"></a>00065 <span class="keywordtype">int</span> permute_;
<a name="l00066"></a>00066 <span class="comment">// Whether redundant integrals are needed or only unique ones</span>
<a name="l00067"></a>00067 <span class="keywordtype">int</span> redundant_;
<a name="l00068"></a>00068
<a name="l00069"></a>00069 <span class="comment">/*--- Storage related stuff ---*/</span>
<a name="l00070"></a>00070 <span class="comment">// Available storage</span>
<a name="l00071"></a>00071 <span class="keywordtype">size_t</span> storage_;
<a name="l00072"></a>00072 <span class="comment">// Storage currently used</span>
<a name="l00073"></a>00073 <span class="keywordtype">size_t</span> storage_used_;
<a name="l00074"></a>00074 <span class="comment">// Checks if too much storage is used</span>
<a name="l00075"></a>00075 <span class="keywordtype">void</span> check_storage_() <span class="keyword">const</span>;
<a name="l00076"></a>00076 <span class="comment">// Reports minimum "significant" storage needed to initialize the Int2e base</span>
<a name="l00077"></a>00077 <span class="keyword">static</span> <span class="keywordtype">size_t</span> storage_required_(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b1,
<a name="l00078"></a>00078 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b2 = 0,
<a name="l00079"></a>00079 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b3 = 0,
<a name="l00080"></a>00080 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b4 = 0);
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="comment">/*--- Scratch ---*/</span>
<a name="l00083"></a>00083 <span class="keywordtype">double</span> *tformbuf_; <span class="comment">// stores one partially transformed contraction quartet</span>
<a name="l00084"></a>00084
<a name="l00085"></a>00085 <span class="comment">/*--- helper functions ---*/</span>
<a name="l00086"></a>00086 <span class="comment">// cart.->sph.harm. transform functions</span>
<a name="l00087"></a>00087 <span class="keywordtype">void</span> transform_contrquartets_(<span class="keywordtype">double</span> *,<span class="keywordtype">double</span> *);
<a name="l00088"></a>00088 <span class="comment">// sort from by-contraction-quartet to shell-quartet order</span>
<a name="l00089"></a>00089 <span class="keywordtype">void</span> sort_contrquartets_to_shellquartet_(<span class="keywordtype">double</span> *,<span class="keywordtype">double</span> *);
<a name="l00090"></a>00090 <span class="comment">// permute perm_ints_ into target_int_buf_</span>
<a name="l00091"></a>00091 <span class="keywordtype">void</span> permute_target_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00092"></a>00092 <span class="keywordtype">void</span> permute_1234_to_1243_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00093"></a>00093 <span class="keywordtype">void</span> permute_1234_to_2134_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00094"></a>00094 <span class="keywordtype">void</span> permute_1234_to_2143_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00095"></a>00095 <span class="keywordtype">void</span> permute_1234_to_3412_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00096"></a>00096 <span class="keywordtype">void</span> permute_1234_to_3421_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00097"></a>00097 <span class="keywordtype">void</span> permute_1234_to_4312_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00098"></a>00098 <span class="keywordtype">void</span> permute_1234_to_4321_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *);
<a name="l00099"></a>00099 <span class="comment">// retrieve nonredundant integrals</span>
<a name="l00100"></a>00100 <span class="keywordtype">void</span> get_nonredundant_ints_(<span class="keywordtype">double</span> *, <span class="keywordtype">double</span> *, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>, <span class="keywordtype">int</span>);
<a name="l00101"></a>00101
<a name="l00102"></a>00102 <span class="keyword">public</span>:
<a name="l00103"></a>00103 <a class="code" href="classsc_1_1Int2eCints.html" title="Int2eCints is an interface to various specializations of two-electron integral evaluators...">Int2eCints</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 name="l00104"></a>00104 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00105"></a>00105 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00106"></a>00106 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00107"></a>00107 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00108"></a>00108 <span class="keywordtype">size_t</span> storage);
<a name="l00109"></a>00109 ~<a class="code" href="classsc_1_1Int2eCints.html" title="Int2eCints is an interface to various specializations of two-electron integral evaluators...">Int2eCints</a>();
<a name="l00110"></a>00110
<a name="l00112"></a>00112 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Int2eCints.html#54df79fe2ae6b840256ccc7673985ce8" title="Sets storage limit and starts storage tracking.">init_storage</a>(<span class="keywordtype">size_t</span>);
<a name="l00114"></a>00114 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Int2eCints.html#620588191b70a8ed6b0b32ea7df575b1" title="Finishes storage tracking.">done_storage</a>();
<a name="l00116"></a><a class="code" href="classsc_1_1Int2eCints.html#88094cfecc032d5fa9b48919e3712299">00116</a> <span class="keywordtype">size_t</span> <a class="code" href="classsc_1_1Int2eCints.html#88094cfecc032d5fa9b48919e3712299" title="Reports how much storage is actually used at a given time.">storage_used</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> storage_used_; }
<a name="l00117"></a>00117
<a name="l00119"></a><a class="code" href="classsc_1_1Int2eCints.html#03883a1b8444fcf792277a01f940eaf4">00119</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1Int2eCints.html#03883a1b8444fcf792277a01f940eaf4" title="Whether redundant integrals are returned.">redundant</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> redundant_; }
<a name="l00121"></a><a class="code" href="classsc_1_1Int2eCints.html#4c73ff9b6c6590172d9f9c65e77aeca9">00121</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Int2eCints.html#4c73ff9b6c6590172d9f9c65e77aeca9" title="Set redundant flag.">set_redundant</a>(<span class="keywordtype">int</span> flag) { redundant_ = flag; }
<a name="l00122"></a>00122
<a name="l00124"></a><a class="code" href="classsc_1_1Int2eCints.html#86f7a8bf0619a0e300b41c0a879435b4">00124</a> <span class="keywordtype">int</span> <a class="code" href="classsc_1_1Int2eCints.html#86f7a8bf0619a0e300b41c0a879435b4" title="Whether shells can be permuted.">permute</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> permute_; }
<a name="l00126"></a><a class="code" href="classsc_1_1Int2eCints.html#59586b29c1252dee898de3b9a3372ad7">00126</a> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Int2eCints.html#59586b29c1252dee898de3b9a3372ad7" title="Set shell permutation flag.">set_permute</a>(<span class="keywordtype">int</span> flag) { permute_ = flag; }
<a name="l00127"></a>00127
<a name="l00129"></a>00129 <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classsc_1_1Int2eCints.html#d4eeb74abd40a4032dee5a0c0d6da103" title="Evaluate the target quartet of integrals.">compute_quartet</a>(<span class="keywordtype">int</span> *, <span class="keywordtype">int</span>*, <span class="keywordtype">int</span>*, <span class="keywordtype">int</span>*) =0;
<a name="l00131"></a>00131 <span class="keyword">virtual</span> <span class="keywordtype">double</span> *<a class="code" href="classsc_1_1Int2eCints.html#2ee4842930768cdbb60d4ee4a6eb8997" title="Returns the location of the buffer with target integrals.">buffer</a>(<a class="code" href="classsc_1_1TwoBodyInt.html#bdb2ef0bc352b1fc45d24762db128740" title="Types of two-body integrals that TwoBodyInt understands: eri stands for electron...">TwoBodyInt::tbint_type</a> = TwoBodyInt::eri) <span class="keyword">const</span> =0;
<a name="l00132"></a>00132
<a name="l00133"></a>00133 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> basis()
<a name="l00134"></a>00134 {
<a name="l00135"></a>00135 <span class="keywordflow">if</span> (bs1_==bs2_ && bs1_ == bs3_ && bs1_ == bs4_) <span class="keywordflow">return</span> bs1_;
<a name="l00136"></a>00136 <span class="keywordflow">return</span> 0;
<a name="l00137"></a>00137 }
<a name="l00138"></a>00138 Ref<GaussianBasisSet> basis1() { <span class="keywordflow">return</span> bs1_; }
<a name="l00139"></a>00139 Ref<GaussianBasisSet> basis2() { <span class="keywordflow">return</span> bs2_; }
<a name="l00140"></a>00140 Ref<GaussianBasisSet> basis3() { <span class="keywordflow">return</span> bs3_; }
<a name="l00141"></a>00141 Ref<GaussianBasisSet> basis4() { <span class="keywordflow">return</span> bs4_; }
<a name="l00142"></a>00142
<a name="l00143"></a>00143 };
<a name="l00144"></a>00144
<a name="l00145"></a>00145 }
<a name="l00146"></a>00146
<a name="l00147"></a>00147 <span class="preprocessor">#endif</span>
<a name="l00148"></a>00148 <span class="preprocessor"></span>
<a name="l00149"></a>00149 <span class="comment">// Local Variables:</span>
<a name="l00150"></a>00150 <span class="comment">// mode: c++</span>
<a name="l00151"></a>00151 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00152"></a>00152 <span class="comment">// End:</span>
</pre></div></div>
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