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<h1>eri.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">// eri.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_eri_h</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_cints_eri_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/cints/shellpairs.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/intv3/fjt.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/cints/int2e.h></span>
<a name="l00042"></a>00042 <span class="keyword">extern</span> <span class="stringliteral">"C"</span> {
<a name="l00043"></a>00043 <span class="preprocessor">#include <libint/libint.h></span>
<a name="l00044"></a>00044 }
<a name="l00045"></a>00045
<a name="l00046"></a>00046 <span class="keyword">namespace </span>sc {
<a name="l00047"></a>00047
<a name="l00048"></a>00048 <span class="keyword">class </span>Integral;
<a name="l00049"></a>00049
<a name="l00051"></a><a class="code" href="classsc_1_1EriCints.html">00051</a> <span class="keyword">class </span><a class="code" href="classsc_1_1EriCints.html" title="EriCints is a specialization of Int2eCints that computes electron repulsion integrals...">EriCints</a>: <span class="keyword">public</span> <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="l00052"></a>00052 <span class="keyword">private</span>:
<a name="l00053"></a>00053
<a name="l00054"></a>00054 <span class="comment">// Storage for target integrals</span>
<a name="l00055"></a>00055 <span class="keywordtype">double</span> *target_ints_buffer_;
<a name="l00056"></a>00056
<a name="l00057"></a>00057 <span class="comment">/*--- Intermediate scratch arrays (may be used in new[] and delete[]) ---*/</span>
<a name="l00058"></a>00058 <span class="keywordtype">double</span> *cart_ints_; <span class="comment">// cartesian integrals, in by-contraction-quartet order</span>
<a name="l00059"></a>00059 <span class="keywordtype">double</span> *sphharm_ints_; <span class="comment">// transformed integrals, in by-contraction-quartet order</span>
<a name="l00060"></a>00060 <span class="keywordtype">double</span> *perm_ints_; <span class="comment">// redundant target integrals in shell quartet order, shells permuted</span>
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <span class="comment">/*--- Pointers to scratch arrays (never used in new[] and delete[]) ---*/</span>
<a name="l00063"></a>00063 <span class="keywordtype">double</span> *prim_ints_; <span class="comment">// this points to the appropriate location for raw integrals</span>
<a name="l00064"></a>00064 <span class="keywordtype">double</span> *contr_quartets_;
<a name="l00065"></a>00065 <span class="keywordtype">double</span> *shell_quartet_;
<a name="l00066"></a>00066
<a name="l00067"></a>00067 <span class="comment">/*--- Precomputed data ---*/</span>
<a name="l00068"></a>00068 <a class="code" href="classsc_1_1Ref.html">Ref<ShellPairsCints></a> shell_pairs12_;
<a name="l00069"></a>00069 <a class="code" href="classsc_1_1Ref.html">Ref<ShellPairsCints></a> shell_pairs34_;
<a name="l00070"></a>00070
<a name="l00071"></a>00071 <span class="comment">/*--- Internally used "interfaces" ---*/</span>
<a name="l00072"></a>00072 <span class="keyword">struct </span>{
<a name="l00073"></a>00073 <span class="keywordtype">int</span> p12, p34, p13p24; <span class="comment">// flags indicating if functions were permuted</span>
<a name="l00074"></a>00074 <a class="code" href="classsc_1_1ShellPairCints.html" title="ShellPairCints provides all primitive pair data for a given shell pair.">ShellPairCints</a> *shell_pair12, *shell_pair34; <span class="comment">// Shell pairs corresponding to the original</span>
<a name="l00075"></a>00075 <span class="comment">// (before permutation) order of shell</span>
<a name="l00076"></a>00076 <span class="keywordtype">int</span> *op1, *op2, *op3, *op4; <span class="comment">// pointers to the primitive indices in the original order</span>
<a name="l00078"></a>00078 <span class="comment"></span> <span class="keywordtype">double</span> A[3], B[3], C[3], D[3];
<a name="l00079"></a>00079 <span class="keywordtype">double</span> AB2, CD2;
<a name="l00080"></a>00080 <span class="keywordtype">int</span> gc1, gc2, gc3, gc4;
<a name="l00081"></a>00081 <span class="keywordtype">int</span> p1, p2, p3, p4;
<a name="l00082"></a>00082 <span class="keywordtype">int</span> am;
<a name="l00083"></a>00083 } quartet_info_;
<a name="l00084"></a>00084 <span class="keywordtype">void</span> eri_quartet_data_(prim_data *Data, <span class="keywordtype">double</span> scale);
<a name="l00085"></a>00085 <span class="comment">/*--- Compute engines ---*/</span>
<a name="l00086"></a>00086 Libint_t Libint_;
<a name="l00087"></a>00087 <a class="code" href="classsc_1_1Ref.html">Ref<FJT></a> Fm_Eval_;
<a name="l00088"></a>00088
<a name="l00089"></a>00089 <span class="keyword">public</span>:
<a name="l00090"></a>00090 <a class="code" href="classsc_1_1EriCints.html" title="EriCints is a specialization of Int2eCints that computes electron repulsion integrals...">EriCints</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="l00091"></a>00091 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00092"></a>00092 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00093"></a>00093 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00094"></a>00094 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>&,
<a name="l00095"></a>00095 <span class="keywordtype">size_t</span> storage);
<a name="l00096"></a>00096 ~<a class="code" href="classsc_1_1EriCints.html" title="EriCints is a specialization of Int2eCints that computes electron repulsion integrals...">EriCints</a>();
<a name="l00097"></a>00097
<a name="l00098"></a><a class="code" href="classsc_1_1EriCints.html#3ce4156597eb29be1cbdc06de3e6a29c">00098</a> <span class="keywordtype">double</span> *<a class="code" href="classsc_1_1EriCints.html#3ce4156597eb29be1cbdc06de3e6a29c" 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> te_type)<span class="keyword"> const </span>{
<a name="l00099"></a>00099 <span class="keywordflow">if</span> (te_type == TwoBodyInt::eri) <span class="keywordflow">return</span> target_ints_buffer_;
<a name="l00100"></a>00100 <span class="keywordflow">else</span> <span class="keywordflow">return</span> 0;
<a name="l00101"></a>00101 }
<a name="l00102"></a>00102
<a name="l00103"></a>00103 <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="l00104"></a>00104 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b2 = 0,
<a name="l00105"></a>00105 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b3 = 0,
<a name="l00106"></a>00106 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a>& b4 = 0);
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="comment">// evaluate ERIs (Coulomb)</span>
<a name="l00109"></a>00109 <span class="keywordtype">void</span> <a class="code" href="classsc_1_1EriCints.html#c8d3778cb760bd1a96f1310f015cda31" 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>*);
<a name="l00110"></a>00110 };
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="preprocessor">#include <chemistry/qc/cints/eri_quartet_data.h></span>
<a name="l00113"></a>00113
<a name="l00114"></a>00114 <span class="comment">/* LibintStaticInterface is an initializer class for the static part</span>
<a name="l00115"></a>00115 <span class="comment"> of libint's interface (one per executable) */</span>
<a name="l00116"></a>00116 <span class="keyword">class </span>LibintStaticInterface {
<a name="l00117"></a>00117 <span class="keywordtype">bool</span> ready;
<a name="l00118"></a>00118
<a name="l00119"></a>00119 <span class="keyword">public</span>:
<a name="l00120"></a>00120 LibintStaticInterface() { init_libint_base(); ready = <span class="keyword">true</span>; }
<a name="l00121"></a>00121 ~LibintStaticInterface() { ready = <span class="keyword">false</span>; }
<a name="l00122"></a>00122 };
<a name="l00123"></a>00123
<a name="l00124"></a>00124 }
<a name="l00125"></a>00125
<a name="l00126"></a>00126 <span class="preprocessor">#endif</span>
<a name="l00127"></a>00127 <span class="preprocessor"></span>
<a name="l00128"></a>00128 <span class="comment">// Local Variables:</span>
<a name="l00129"></a>00129 <span class="comment">// mode: c++</span>
<a name="l00130"></a>00130 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00131"></a>00131 <span class="comment">// End:</span>
</pre></div></div>
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distrib
>
Mandriva
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2010.0
>
i586
>
media
>
contrib-release
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by-pkgid
>
247b28499c443e092731ffba814075f2
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files
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1053
