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<h1>petite.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">// petite.h --- definition of the PetiteList 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_petite_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_basis_petite_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 <scconfig.h></span>
<a name="l00036"></a>00036 <span class="preprocessor">#include <iostream></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <scconfig.h></span>
<a name="l00038"></a>00038
<a name="l00039"></a>00039 <span class="preprocessor">#include <util/misc/scint.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <util/ref/ref.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <math/scmat/blocked.h></span>
<a name="l00042"></a>00042 <span class="preprocessor">#include <math/scmat/offset.h></span>
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/molecule/molecule.h></span>
<a name="l00044"></a>00044 <span class="preprocessor">#include <chemistry/qc/basis/gaussbas.h></span>
<a name="l00045"></a>00045 <span class="preprocessor">#include <chemistry/qc/basis/integral.h></span>
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keyword">namespace </span>sc {
<a name="l00050"></a>00050
<a name="l00051"></a>00051 <span class="keyword">inline</span> sc_int_least64_t
<a name="l00052"></a>00052 ij_offset64(sc_int_least64_t i, sc_int_least64_t j)
<a name="l00053"></a>00053 {
<a name="l00054"></a>00054 <span class="keywordflow">return</span> (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
<a name="l00055"></a>00055 }
<a name="l00056"></a>00056
<a name="l00057"></a>00057 <span class="keyword">inline</span> sc_int_least64_t
<a name="l00058"></a>00058 i_offset64(sc_int_least64_t i)
<a name="l00059"></a>00059 {
<a name="l00060"></a>00060 <span class="keywordflow">return</span> ((i*(i+1)) >> 1);
<a name="l00061"></a>00061 }
<a name="l00062"></a>00062
<a name="l00063"></a>00063 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00064"></a>00064 <span class="comment">// These are helper functions for PetiteList and GPetite4</span>
<a name="l00065"></a>00065
<a name="l00066"></a>00066 <span class="keywordtype">int</span> **compute_atom_map(<span class="keyword">const</span> Ref<GaussianBasisSet> &);
<a name="l00067"></a>00067 <span class="keywordtype">void</span> delete_atom_map(<span class="keywordtype">int</span> **atom_map, <span class="keyword">const</span> Ref<GaussianBasisSet> &);
<a name="l00068"></a>00068
<a name="l00069"></a>00069 <span class="keywordtype">int</span> **compute_shell_map(<span class="keywordtype">int</span> **atom_map, <span class="keyword">const</span> Ref<GaussianBasisSet> &);
<a name="l00070"></a>00070 <span class="keywordtype">void</span> delete_shell_map(<span class="keywordtype">int</span> **shell_map, <span class="keyword">const</span> Ref<GaussianBasisSet> &);
<a name="l00071"></a>00071
<a name="l00072"></a>00072 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keyword">struct </span>contribution {
<a name="l00075"></a>00075 <span class="keywordtype">int</span> bfn;
<a name="l00076"></a>00076 <span class="keywordtype">double</span> coef;
<a name="l00077"></a>00077
<a name="l00078"></a>00078 contribution();
<a name="l00079"></a>00079 contribution(<span class="keywordtype">int</span> b, <span class="keywordtype">double</span> c);
<a name="l00080"></a>00080 ~contribution();
<a name="l00081"></a>00081 };
<a name="l00082"></a>00082
<a name="l00083"></a>00083 <span class="keyword">struct </span>SO {
<a name="l00084"></a>00084 <span class="keywordtype">int</span> len;
<a name="l00085"></a>00085 <span class="keywordtype">int</span> length;
<a name="l00086"></a>00086 contribution *cont;
<a name="l00087"></a>00087
<a name="l00088"></a>00088 SO();
<a name="l00089"></a>00089 SO(<span class="keywordtype">int</span>);
<a name="l00090"></a>00090 ~SO();
<a name="l00091"></a>00091
<a name="l00092"></a>00092 SO& operator=(<span class="keyword">const</span> SO&);
<a name="l00093"></a>00093
<a name="l00094"></a>00094 <span class="keywordtype">void</span> set_length(<span class="keywordtype">int</span>);
<a name="l00095"></a>00095 <span class="keywordtype">void</span> reset_length(<span class="keywordtype">int</span>);
<a name="l00096"></a>00096
<a name="l00097"></a>00097 <span class="comment">// is this equal to so to within a sign</span>
<a name="l00098"></a>00098 <span class="keywordtype">int</span> equiv(<span class="keyword">const</span> SO& so);
<a name="l00099"></a>00099 };
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keyword">struct </span>SO_block {
<a name="l00102"></a>00102 <span class="keywordtype">int</span> len;
<a name="l00103"></a>00103 SO *so;
<a name="l00104"></a>00104
<a name="l00105"></a>00105 SO_block();
<a name="l00106"></a>00106 SO_block(<span class="keywordtype">int</span>);
<a name="l00107"></a>00107 ~SO_block();
<a name="l00108"></a>00108
<a name="l00109"></a>00109 <span class="keywordtype">void</span> set_length(<span class="keywordtype">int</span>);
<a name="l00110"></a>00110 <span class="keywordtype">void</span> reset_length(<span class="keywordtype">int</span>);
<a name="l00111"></a>00111
<a name="l00112"></a>00112 <span class="keywordtype">int</span> add(SO& s, <span class="keywordtype">int</span> i);
<a name="l00113"></a>00113 <span class="keywordtype">void</span> print(<span class="keyword">const</span> <span class="keywordtype">char</span> *title);
<a name="l00114"></a>00114 };
<a name="l00115"></a>00115
<a name="l00116"></a>00116 <span class="comment">// //////////////////////////////////////////////////////////////////////////</span>
<a name="l00117"></a>00117 <span class="comment">// this should only be used from within a SymmGaussianBasisSet</span>
<a name="l00118"></a>00118
<a name="l00119"></a>00119 <span class="keyword">class </span>PetiteList : <span class="keyword">public</span> RefCount {
<a name="l00120"></a>00120 <span class="keyword">private</span>:
<a name="l00121"></a>00121 <span class="keywordtype">int</span> natom_;
<a name="l00122"></a>00122 <span class="keywordtype">int</span> nshell_;
<a name="l00123"></a>00123 <span class="keywordtype">int</span> ng_;
<a name="l00124"></a>00124 <span class="keywordtype">int</span> nirrep_;
<a name="l00125"></a>00125 <span class="keywordtype">int</span> nblocks_;
<a name="l00126"></a>00126 <span class="keywordtype">int</span> c1_;
<a name="l00127"></a>00127
<a name="l00128"></a>00128 Ref<GaussianBasisSet> gbs_;
<a name="l00129"></a>00129 Ref<Integral> ints_;
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <span class="keywordtype">char</span> *p1_; <span class="comment">// p1[n] is 1 if shell n is in the group P1</span>
<a name="l00132"></a>00132 <span class="keywordtype">int</span> **atom_map_; <span class="comment">// atom_map[n][g] is the atom that symop g maps atom n</span>
<a name="l00133"></a>00133 <span class="comment">// into</span>
<a name="l00134"></a>00134 <span class="keywordtype">int</span> **shell_map_; <span class="comment">// shell_map[n][g] is the shell that symop g maps shell n</span>
<a name="l00135"></a>00135 <span class="comment">// into</span>
<a name="l00136"></a>00136 <span class="keywordtype">char</span> *lamij_; <span class="comment">// see Dupuis & King, IJQC 11,613,(1977)</span>
<a name="l00137"></a>00137
<a name="l00138"></a>00138 <span class="keywordtype">int</span> *nbf_in_ir_;
<a name="l00139"></a>00139
<a name="l00140"></a>00140 <span class="keywordtype">void</span> init();
<a name="l00141"></a>00141
<a name="l00142"></a>00142 <span class="keyword">public</span>:
<a name="l00143"></a>00143 PetiteList(<span class="keyword">const</span> Ref<GaussianBasisSet>&, <span class="keyword">const</span> Ref<Integral>&);
<a name="l00144"></a>00144 ~PetiteList();
<a name="l00145"></a>00145
<a name="l00146"></a>00146 Ref<GaussianBasisSet> basis() { <span class="keywordflow">return</span> gbs_; }
<a name="l00147"></a>00147 Ref<Integral> integral() { <span class="keywordflow">return</span> ints_; }
<a name="l00148"></a>00148 Ref<PetiteList> clone() { <span class="keywordflow">return</span> <span class="keyword">new</span> PetiteList(gbs_, ints_); }
<a name="l00149"></a>00149
<a name="l00150"></a>00150 <span class="keywordtype">int</span> nirrep()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nirrep_; }
<a name="l00151"></a>00151 <span class="keywordtype">int</span> order()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> ng_; }
<a name="l00152"></a>00152 <span class="keywordtype">int</span> atom_map(<span class="keywordtype">int</span> n, <span class="keywordtype">int</span> g)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? n : atom_map_[n][g]; }
<a name="l00153"></a>00153 <span class="keywordtype">int</span> shell_map(<span class="keywordtype">int</span> n, <span class="keywordtype">int</span> g)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? n : shell_map_[n][g]; }
<a name="l00154"></a>00154 <span class="keywordtype">int</span> lambda(<span class="keywordtype">int</span> ij)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? 1 : (int) lamij_[ij]; }
<a name="l00155"></a>00155 <span class="keywordtype">int</span> lambda(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j)<span class="keyword"> const</span>
<a name="l00156"></a>00156 <span class="keyword"> </span>{ <span class="keywordflow">return</span> (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
<a name="l00157"></a>00157
<a name="l00158"></a>00158 <span class="keywordtype">int</span> in_p1(<span class="keywordtype">int</span> n)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? 1 : (int) p1_[n]; }
<a name="l00159"></a>00159 <span class="keywordtype">int</span> in_p2(<span class="keywordtype">int</span> ij)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? 1 : (int) lamij_[ij]; }
<a name="l00161"></a>00161 <span class="keywordtype">int</span> in_p2(<span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j)<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (c1_) ? 1 : (int) lamij_[ij_offset(i,j)]; }
<a name="l00162"></a>00162 <span class="keywordtype">int</span> in_p4(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l) <span class="keyword">const</span>;
<a name="l00164"></a>00164 <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) <span class="keyword">const</span>;
<a name="l00165"></a>00165
<a name="l00166"></a>00166 <span class="keywordtype">int</span> nfunction(<span class="keywordtype">int</span> i)<span class="keyword"> const</span>
<a name="l00167"></a>00167 <span class="keyword"> </span>{ <span class="keywordflow">return</span> (c1_) ? gbs_->nbasis() : nbf_in_ir_[i]; }
<a name="l00168"></a>00168
<a name="l00169"></a>00169 <span class="keywordtype">int</span> nblocks()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> nblocks_; }
<a name="l00170"></a>00170
<a name="l00171"></a>00171 <span class="keywordtype">void</span> print(std::ostream& =<a class="code" href="classsc_1_1ExEnv.html#360216acd1f990e999c0ed46cb350b1f" title="Return an ostream that writes from node 0.">ExEnv::out0</a>(), <span class="keywordtype">int</span> verbose=1);
<a name="l00172"></a>00172
<a name="l00173"></a>00173 <span class="comment">// these return blocked dimensions</span>
<a name="l00174"></a>00174 RefSCDimension AO_basisdim();
<a name="l00175"></a>00175 RefSCDimension SO_basisdim();
<a name="l00176"></a>00176
<a name="l00177"></a>00177 <span class="comment">// return the basis function rotation matrix R(g)</span>
<a name="l00178"></a>00178 RefSCMatrix r(<span class="keywordtype">int</span> g);
<a name="l00179"></a>00179
<a name="l00180"></a>00180 <span class="comment">// return information about the transformation from AOs to SOs</span>
<a name="l00181"></a>00181 SO_block * aotoso_info();
<a name="l00182"></a>00182 RefSCMatrix aotoso();
<a name="l00183"></a>00183 RefSCMatrix sotoao();
<a name="l00184"></a>00184
<a name="l00185"></a>00185 <span class="comment">// given a skeleton matrix, form the symmetrized matrix in the SO basis</span>
<a name="l00186"></a>00186 <span class="keywordtype">void</span> symmetrize(<span class="keyword">const</span> RefSymmSCMatrix& skel, <span class="keyword">const</span> RefSymmSCMatrix& sym);
<a name="l00187"></a>00187
<a name="l00188"></a>00188 <span class="comment">// transform a matrix from AO->SO or SO->AO.</span>
<a name="l00189"></a>00189 <span class="comment">// this can take either a blocked or non-blocked AO basis matrix.</span>
<a name="l00190"></a>00190 RefSymmSCMatrix to_SO_basis(<span class="keyword">const</span> RefSymmSCMatrix&);
<a name="l00191"></a>00191
<a name="l00192"></a>00192 <span class="comment">// this returns a non-blocked AO basis matrix.</span>
<a name="l00193"></a>00193 RefSymmSCMatrix to_AO_basis(<span class="keyword">const</span> RefSymmSCMatrix&);
<a name="l00194"></a>00194
<a name="l00195"></a>00195 <span class="comment">// these two are just for eigenvectors</span>
<a name="l00196"></a>00196 <span class="comment">// returns non-blocked AO basis eigenvectors</span>
<a name="l00197"></a>00197 RefSCMatrix evecs_to_AO_basis(<span class="keyword">const</span> RefSCMatrix&);
<a name="l00198"></a>00198 <span class="comment">// returns blocked SO basis eigenvectors</span>
<a name="l00199"></a>00199 RefSCMatrix evecs_to_SO_basis(<span class="keyword">const</span> RefSCMatrix&);
<a name="l00200"></a>00200 };
<a name="l00201"></a>00201
<a name="l00202"></a>00202 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00203"></a>00203 PetiteList::in_p4(<span class="keywordtype">int</span> ij, <span class="keywordtype">int</span> kl, <span class="keywordtype">int</span> i, <span class="keywordtype">int</span> j, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l)<span class="keyword"> const</span>
<a name="l00204"></a>00204 <span class="keyword"></span>{
<a name="l00205"></a>00205 <span class="keywordflow">if</span> (c1_)
<a name="l00206"></a>00206 <span class="keywordflow">return</span> 1;
<a name="l00207"></a>00207
<a name="l00208"></a>00208 sc_int_least64_t ijkl = i_offset64(ij)+kl;
<a name="l00209"></a>00209 <span class="keywordtype">int</span> nijkl=1;
<a name="l00210"></a>00210
<a name="l00211"></a>00211 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> g=1; g < ng_; g++) {
<a name="l00212"></a>00212 <span class="keywordtype">int</span> gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
<a name="l00213"></a>00213 <span class="keywordtype">int</span> gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
<a name="l00214"></a>00214 sc_int_least64_t gijkl = ij_offset64(gij,gkl);
<a name="l00215"></a>00215
<a name="l00216"></a>00216 <span class="keywordflow">if</span> (gijkl > ijkl)
<a name="l00217"></a>00217 <span class="keywordflow">return</span> 0;
<a name="l00218"></a>00218 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (gijkl == ijkl)
<a name="l00219"></a>00219 nijkl++;
<a name="l00220"></a>00220 }
<a name="l00221"></a>00221
<a name="l00222"></a>00222 <span class="keywordflow">return</span> ng_/nijkl;
<a name="l00223"></a>00223 }
<a name="l00224"></a>00224
<a name="l00225"></a>00225 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00226"></a>00226 PetiteList::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)<span class="keyword"> const</span>
<a name="l00227"></a>00227 <span class="keyword"></span>{
<a name="l00228"></a>00228 <span class="keywordflow">if</span> (c1_)
<a name="l00229"></a>00229 <span class="keywordflow">return</span> 1;
<a name="l00230"></a>00230
<a name="l00231"></a>00231 <span class="keywordtype">int</span> ij = ij_offset(i,j);
<a name="l00232"></a>00232 <span class="keywordtype">int</span> kl = ij_offset(k,l);
<a name="l00233"></a>00233 sc_int_least64_t ijkl = ij_offset64(ij,kl);
<a name="l00234"></a>00234 <span class="keywordtype">int</span> nijkl=1;
<a name="l00235"></a>00235
<a name="l00236"></a>00236 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> g=1; g < ng_; g++) {
<a name="l00237"></a>00237 <span class="keywordtype">int</span> gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
<a name="l00238"></a>00238 <span class="keywordtype">int</span> gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
<a name="l00239"></a>00239 sc_int_least64_t gijkl = ij_offset64(gij,gkl);
<a name="l00240"></a>00240
<a name="l00241"></a>00241 <span class="keywordflow">if</span> (gijkl > ijkl)
<a name="l00242"></a>00242 <span class="keywordflow">return</span> 0;
<a name="l00243"></a>00243 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (gijkl == ijkl)
<a name="l00244"></a>00244 nijkl++;
<a name="l00245"></a>00245 }
<a name="l00246"></a>00246
<a name="l00247"></a>00247 <span class="keywordflow">return</span> ng_/nijkl;
<a name="l00248"></a>00248 }
<a name="l00249"></a>00249
<a name="l00250"></a>00250 }
<a name="l00251"></a>00251
<a name="l00252"></a>00252
<a name="l00253"></a>00253
<a name="l00254"></a>00254 <span class="preprocessor">#endif</span>
<a name="l00255"></a>00255 <span class="preprocessor"></span>
<a name="l00256"></a>00256 <span class="comment">// Local Variables:</span>
<a name="l00257"></a>00257 <span class="comment">// mode: c++</span>
<a name="l00258"></a>00258 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00259"></a>00259 <span class="comment">// End:</span>
</pre></div></div>
<hr>
<address>
<small>
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</address>
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</html>
distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1269
