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<h1>gpetite.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">// gpetite.h --- definition of the generalized petite list class</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Edward Seidl <seidl@janed.com></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</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">#ifndef _chemistry_qc_basis_gpetite_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_gpetite_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#include <stdexcept></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <scconfig.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <util/misc/scint.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <chemistry/qc/basis/basis.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/basis/petite.h></span>
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">namespace </span>sc {
<a name="l00043"></a>00043
<a name="l00047"></a><a class="code" href="classsc_1_1canonical__aaaa.html">00047</a> <span class="keyword">class </span><a class="code" href="classsc_1_1canonical__aaaa.html" title="If the shell loop structure has 8 fold symmetry, then this should be used as the...">canonical_aaaa</a> {
<a name="l00048"></a>00048 <span class="keyword">public</span>:
<a name="l00049"></a>00049 <a class="code" href="classsc_1_1canonical__aaaa.html" title="If the shell loop structure has 8 fold symmetry, then this should be used as the...">canonical_aaaa</a>();
<a name="l00050"></a>00050 <a class="code" href="classsc_1_1canonical__aaaa.html" title="If the shell loop structure has 8 fold symmetry, then this should be used as the...">canonical_aaaa</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bi,
<a name="l00051"></a>00051 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bj,
<a name="l00052"></a>00052 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bk,
<a name="l00053"></a>00053 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bl
<a name="l00054"></a>00054 );
<a name="l00055"></a>00055 sc_int_least64_t offset(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) {
<a name="l00056"></a>00056 <span class="keywordtype">long</span> ij = (i>j?(((i*long(i+1))>>1)+j):(((j*<span class="keywordtype">long</span>(j+1))>>1)+i));
<a name="l00057"></a>00057 <span class="keywordtype">long</span> kl = (k>l?(((k*long(k+1))>>1)+l):(((l*<span class="keywordtype">long</span>(l+1))>>1)+k));
<a name="l00058"></a>00058 sc_int_least64_t
<a name="l00059"></a>00059 off = (ij>kl?(((ij*sc_int_least64_t(ij+1))>>1)+kl)
<a name="l00060"></a>00060 :(((kl*sc_int_least64_t(kl+1))>>1)+ij));
<a name="l00061"></a>00061 <span class="keywordflow">return</span> off;
<a name="l00062"></a>00062 }
<a name="l00063"></a>00063 };
<a name="l00064"></a>00064
<a name="l00069"></a><a class="code" href="classsc_1_1canonical__aabc.html">00069</a> <span class="keyword">class </span><a class="code" href="classsc_1_1canonical__aabc.html" title="If the shell loop structure has 2 fold symmetry between the first two indices, then...">canonical_aabc</a> {
<a name="l00070"></a>00070 <span class="keywordtype">long</span> nk_, nl_;
<a name="l00071"></a>00071 <span class="keyword">public</span>:
<a name="l00072"></a>00072 <a class="code" href="classsc_1_1canonical__aabc.html" title="If the shell loop structure has 2 fold symmetry between the first two indices, then...">canonical_aabc</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bi,
<a name="l00073"></a>00073 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bj,
<a name="l00074"></a>00074 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bk,
<a name="l00075"></a>00075 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bl
<a name="l00076"></a>00076 );
<a name="l00077"></a>00077 sc_int_least64_t offset(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) {
<a name="l00078"></a>00078 <span class="keywordtype">long</span> ij = (i>j?(((i*long(i+1))>>1)+j):(((j*<span class="keywordtype">long</span>(j+1))>>1)+i));
<a name="l00079"></a>00079 <span class="keywordflow">return</span> k + nk_*sc_int_least64_t(l + nl_*ij);
<a name="l00080"></a>00080 }
<a name="l00081"></a>00081 };
<a name="l00082"></a>00082
<a name="l00087"></a><a class="code" href="classsc_1_1canonical__aabb.html">00087</a> <span class="keyword">class </span><a class="code" href="classsc_1_1canonical__aabb.html" title="If the shell loop structure has 2 fold symmetry between the first two indices and...">canonical_aabb</a> {
<a name="l00088"></a>00088 <span class="keywordtype">long</span> nij_;
<a name="l00089"></a>00089 <span class="keyword">public</span>:
<a name="l00090"></a>00090 <a class="code" href="classsc_1_1canonical__aabb.html" title="If the shell loop structure has 2 fold symmetry between the first two indices and...">canonical_aabb</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bi,
<a name="l00091"></a>00091 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bj,
<a name="l00092"></a>00092 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bk,
<a name="l00093"></a>00093 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bl
<a name="l00094"></a>00094 );
<a name="l00095"></a>00095 sc_int_least64_t offset(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) {
<a name="l00096"></a>00096 <span class="keywordtype">long</span> ij = (i>j?(((i*long(i+1))>>1)+j):(((j*<span class="keywordtype">long</span>(j+1))>>1)+i));
<a name="l00097"></a>00097 <span class="keywordtype">long</span> kl = (k>l?(((k*long(k+1))>>1)+l):(((l*<span class="keywordtype">long</span>(l+1))>>1)+k));
<a name="l00098"></a>00098 <span class="keywordflow">return</span> ij + nij_*sc_int_least64_t(kl);
<a name="l00099"></a>00099 }
<a name="l00100"></a>00100 };
<a name="l00101"></a>00101
<a name="l00105"></a><a class="code" href="classsc_1_1canonical__abcd.html">00105</a> <span class="keyword">class </span><a class="code" href="classsc_1_1canonical__abcd.html" title="If the shell loop structure has no symmetry, then this should be used as the template...">canonical_abcd</a> {
<a name="l00106"></a>00106 <span class="keywordtype">int</span> ni_, nj_, nk_;
<a name="l00107"></a>00107 <span class="keyword">public</span>:
<a name="l00108"></a>00108 <a class="code" href="classsc_1_1canonical__abcd.html" title="If the shell loop structure has no symmetry, then this should be used as the template...">canonical_abcd</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bi,
<a name="l00109"></a>00109 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bj,
<a name="l00110"></a>00110 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bk,
<a name="l00111"></a>00111 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> bl
<a name="l00112"></a>00112 );
<a name="l00113"></a>00113 sc_int_least64_t offset(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) {
<a name="l00114"></a>00114 <span class="keywordflow">return</span> (i + ni_*sc_int_least64_t(j + nj_*<span class="keywordtype">long</span>(k + nk_*l)));
<a name="l00115"></a>00115 }
<a name="l00116"></a>00116 };
<a name="l00117"></a>00117
<a name="l00120"></a><a class="code" href="classsc_1_1GenPetite4.html">00120</a> <span class="keyword">class </span><a class="code" href="classsc_1_1GenPetite4.html" title="This class is an abstract base to a generalized four index petite list.">GenPetite4</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="l00121"></a>00121 <span class="keyword">protected</span>:
<a name="l00122"></a>00122 <span class="keywordtype">bool</span> c1_;
<a name="l00123"></a>00123 <span class="keywordtype">int</span> ng_;
<a name="l00124"></a>00124 <span class="keywordtype">int</span> **shell_map_i_;
<a name="l00125"></a>00125 <span class="keywordtype">int</span> **shell_map_j_;
<a name="l00126"></a>00126 <span class="keywordtype">int</span> **shell_map_k_;
<a name="l00127"></a>00127 <span class="keywordtype">int</span> **shell_map_l_;
<a name="l00128"></a>00128 <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> b1_, b2_, b3_, b4_;
<a name="l00129"></a>00129 <span class="keyword">public</span>:
<a name="l00130"></a>00130 <a class="code" href="classsc_1_1GenPetite4.html" title="This class is an abstract base to a generalized four index petite list.">GenPetite4</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b1,
<a name="l00131"></a>00131 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b2,
<a name="l00132"></a>00132 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b3,
<a name="l00133"></a>00133 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b4);
<a name="l00134"></a>00134 ~<a class="code" href="classsc_1_1GenPetite4.html" title="This class is an abstract base to a generalized four index petite list.">GenPetite4</a>();
<a name="l00135"></a>00135 <span class="keyword">virtual</span> <span class="keywordtype">int</span> in_p4(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) = 0;
<a name="l00136"></a>00136 };
<a name="l00137"></a>00137
<a name="l00140"></a>00140 <span class="keyword">extern</span> <a class="code" href="classsc_1_1Ref.html" title="A template class that maintains references counts.">Ref<GenPetite4></a>
<a name="l00141"></a>00141 construct_gpetite(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b1,
<a name="l00142"></a>00142 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b2,
<a name="l00143"></a>00143 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b3,
<a name="l00144"></a>00144 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b4);
<a name="l00145"></a>00145
<a name="l00152"></a>00152 <span class="keyword">template</span> <<span class="keyword">class</span> C4>
<a name="l00153"></a><a class="code" href="classsc_1_1GPetite4.html">00153</a> <span class="keyword">class </span><a class="code" href="classsc_1_1GPetite4.html" title="This class provides a generalized four index petite list.">GPetite4</a>: <span class="keyword">public</span> <a class="code" href="classsc_1_1GenPetite4.html" title="This class is an abstract base to a generalized four index petite list.">GenPetite4</a> {
<a name="l00154"></a>00154 C4 c_;
<a name="l00155"></a>00155 <span class="keyword">public</span>:
<a name="l00156"></a>00156 <a class="code" href="classsc_1_1GPetite4.html" title="This class provides a generalized four index petite list.">GPetite4</a>(<span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b1,
<a name="l00157"></a>00157 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b2,
<a name="l00158"></a>00158 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b3,
<a name="l00159"></a>00159 <span class="keyword">const</span> <a class="code" href="classsc_1_1Ref.html">Ref<GaussianBasisSet></a> &b4,
<a name="l00160"></a>00160 <span class="keyword">const</span> C4& c);
<a name="l00161"></a>00161 ~<a class="code" href="classsc_1_1GPetite4.html" title="This class provides a generalized four index petite list.">GPetite4</a>();
<a name="l00162"></a>00162 <span class="keywordtype">int</span> in_p4(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l);
<a name="l00163"></a>00163 };
<a name="l00164"></a>00164
<a name="l00165"></a>00165 <span class="keyword">template</span> <<span class="keyword">class</span> C4>
<a name="l00166"></a>00166 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00167"></a>00167 <a class="code" href="classsc_1_1GPetite4.html" title="This class provides a generalized four index petite list.">GPetite4<C4>::in_p4</a>(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l)
<a name="l00168"></a>00168 {
<a name="l00169"></a>00169 <span class="keywordflow">if</span> (c1_) <span class="keywordflow">return</span> 1;
<a name="l00170"></a>00170
<a name="l00171"></a>00171 sc_int_least64_t ijkl = c_.offset(i,j,k,l);
<a name="l00172"></a>00172 <span class="keywordtype">int</span> nijkl = 1;
<a name="l00173"></a>00173
<a name="l00174"></a>00174 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> g=1; g < ng_; g++) {
<a name="l00175"></a>00175 <span class="keywordtype">int</span> gi = shell_map_i_[i][g];
<a name="l00176"></a>00176 <span class="keywordtype">int</span> gj = shell_map_j_[j][g];
<a name="l00177"></a>00177 <span class="keywordtype">int</span> gk = shell_map_k_[k][g];
<a name="l00178"></a>00178 <span class="keywordtype">int</span> gl = shell_map_l_[l][g];
<a name="l00179"></a>00179 sc_int_least64_t gijkl = c_.offset(gi,gj,gk,gl);
<a name="l00180"></a>00180
<a name="l00181"></a>00181 <span class="keywordflow">if</span> (gijkl > ijkl) <span class="keywordflow">return</span> 0;
<a name="l00182"></a>00182 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (gijkl == ijkl) nijkl++;
<a name="l00183"></a>00183 }
<a name="l00184"></a>00184
<a name="l00185"></a>00185 <span class="keywordflow">return</span> ng_/nijkl;
<a name="l00186"></a>00186 }
<a name="l00187"></a>00187
<a name="l00188"></a>00188 }
<a name="l00189"></a>00189
<a name="l00190"></a>00190
<a name="l00191"></a>00191
<a name="l00192"></a>00192 <span class="preprocessor">#endif</span>
<a name="l00193"></a>00193 <span class="preprocessor"></span>
<a name="l00194"></a>00194 <span class="comment">// Local Variables:</span>
<a name="l00195"></a>00195 <span class="comment">// mode: c++</span>
<a name="l00196"></a>00196 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00197"></a>00197 <span class="comment">// End:</span>
</pre></div></div>
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