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<hr><h1>petite.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// petite.h --- definition of the PetiteList class</font>
00003 <font class="comment">//</font>
00004 <font class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</font>
00005 <font class="comment">//</font>
00006 <font class="comment">// Author: Edward Seidl <seidl@janed.com></font>
00007 <font class="comment">// Maintainer: LPS</font>
00008 <font class="comment">//</font>
00009 <font class="comment">// This file is part of the SC Toolkit.</font>
00010 <font class="comment">//</font>
00011 <font class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</font>
00012 <font class="comment">// it under the terms of the GNU Library General Public License as published by</font>
00013 <font class="comment">// the Free Software Foundation; either version 2, or (at your option)</font>
00014 <font class="comment">// any later version.</font>
00015 <font class="comment">//</font>
00016 <font class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</font>
00017 <font class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</font>
00018 <font class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</font>
00019 <font class="comment">// GNU Library General Public License for more details.</font>
00020 <font class="comment">//</font>
00021 <font class="comment">// You should have received a copy of the GNU Library General Public License</font>
00022 <font class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</font>
00023 <font class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</font>
00024 <font class="comment">//</font>
00025 <font class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</font>
00026 <font class="comment">//</font>
00027
00028 <font class="preprocessor">#ifndef _chemistry_qc_basis_petite_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_basis_petite_h</font>
00030 <font class="preprocessor"></font>
00031 <font class="preprocessor">#ifdef __GNUC__</font>
00032 <font class="preprocessor"></font><font class="preprocessor">#pragma interface</font>
00033 <font class="preprocessor"></font><font class="preprocessor">#endif</font>
00034 <font class="preprocessor"></font>
00035 <font class="preprocessor">#include <iostream></font>
00036
00037 <font class="preprocessor">#include <util/misc/scint.h></font>
00038 <font class="preprocessor">#include <util/ref/ref.h></font>
00039 <font class="preprocessor">#include <util/container/array.h></font>
00040 <font class="preprocessor">#include <math/scmat/blocked.h></font>
00041 <font class="preprocessor">#include <math/scmat/offset.h></font>
00042 <font class="preprocessor">#include <chemistry/molecule/molecule.h></font>
00043 <font class="preprocessor">#include <chemistry/qc/basis/gaussbas.h></font>
00044 <font class="preprocessor">#include <chemistry/qc/basis/integral.h></font>
00045
00046 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00047
00048 <font class="keyword">namespace </font>sc {
00049
00050 <font class="keyword">inline</font> sc_int_least64_t
00051 ij_offset64(sc_int_least64_t i, sc_int_least64_t j)<font class="keyword"></font>
00052 <font class="keyword"></font>{
00053 <font class="keywordflow">return</font> (i>j) ? (((i*(i+1)) >> 1) + j) : (((j*(j+1)) >> 1) + i);
00054 }
00055
00056 <font class="keyword">inline</font> sc_int_least64_t
00057 i_offset64(sc_int_least64_t i)<font class="keyword"></font>
00058 <font class="keyword"></font>{
00059 <font class="keywordflow">return</font> ((i*(i+1)) >> 1);
00060 }
00061
00062 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00063
00064 <font class="keyword">struct </font>contribution {
00065 <font class="keywordtype">int</font> bfn;
00066 <font class="keywordtype">double</font> coef;
00067
00068 contribution();
00069 contribution(<font class="keywordtype">int</font> b, <font class="keywordtype">double</font> c);
00070 ~contribution();
00071 };
00072
00073 <font class="keyword">struct </font>SO {
00074 <font class="keywordtype">int</font> len;
00075 <font class="keywordtype">int</font> length;
00076 contribution *cont;
00077
00078 SO();
00079 SO(<font class="keywordtype">int</font>);
00080 ~SO();
00081
00082 SO& operator=(<font class="keyword">const</font> SO&);
00083
00084 <font class="keywordtype">void</font> set_length(<font class="keywordtype">int</font>);
00085 <font class="keywordtype">void</font> reset_length(<font class="keywordtype">int</font>);
00086
00087 <font class="comment">// is this equal to so to within a sign</font>
00088 <font class="keywordtype">int</font> equiv(<font class="keyword">const</font> SO& so);
00089 };
00090
00091 <font class="keyword">struct </font>SO_block {
00092 <font class="keywordtype">int</font> len;
00093 SO *so;
00094
00095 SO_block();
00096 SO_block(<font class="keywordtype">int</font>);
00097 ~SO_block();
00098
00099 <font class="keywordtype">void</font> set_length(<font class="keywordtype">int</font>);
00100 <font class="keywordtype">void</font> reset_length(<font class="keywordtype">int</font>);
00101
00102 <font class="keywordtype">int</font> add(SO& s, <font class="keywordtype">int</font> i);
00103 <font class="keywordtype">void</font> print(<font class="keyword">const</font> <font class="keywordtype">char</font> *title);
00104 };
00105
00106 <font class="comment">// //////////////////////////////////////////////////////////////////////////</font>
00107 <font class="comment">// this should only be used from within a SymmGaussianBasisSet</font>
00108
00109 <font class="keyword">class </font>PetiteList : <font class="keyword">public</font> RefCount {
00110 <font class="keyword">private</font>:
00111 <font class="keywordtype">int</font> natom_;
00112 <font class="keywordtype">int</font> nshell_;
00113 <font class="keywordtype">int</font> ng_;
00114 <font class="keywordtype">int</font> nirrep_;
00115 <font class="keywordtype">int</font> nblocks_;
00116 <font class="keywordtype">int</font> c1_;
00117
00118 Ref<GaussianBasisSet> gbs_;
00119 Ref<Integral> ints_;
00120
00121 <font class="keywordtype">char</font> *p1_; <font class="comment">// p1[n] is 1 if shell n is in the group P1</font>
00122 <font class="keywordtype">int</font> **atom_map_; <font class="comment">// atom_map[n][g] is the atom that symop g maps atom n</font>
00123 <font class="comment">// into</font>
00124 <font class="keywordtype">int</font> **shell_map_; <font class="comment">// shell_map[n][g] is the shell that symop g maps shell n</font>
00125 <font class="comment">// into</font>
00126 <font class="keywordtype">char</font> *lamij_; <font class="comment">// see Dupuis & King, IJQC 11,613,(1977)</font>
00127
00128 <font class="keywordtype">int</font> *nbf_in_ir_;
00129
00130 <font class="keywordtype">void</font> init();
00131
00132 <font class="keyword">public</font>:
00133 PetiteList(<font class="keyword">const</font> Ref<GaussianBasisSet>&, <font class="keyword">const</font> Ref<Integral>&);
00134 ~PetiteList();
00135
00136 <font class="keywordtype">int</font> nirrep()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nirrep_; }
00137 <font class="keywordtype">int</font> order()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> ng_; }
00138 <font class="keywordtype">int</font> atom_map(<font class="keywordtype">int</font> n, <font class="keywordtype">int</font> g)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (c1_) ? n : atom_map_[n][g]; }
00139 <font class="keywordtype">int</font> shell_map(<font class="keywordtype">int</font> n, <font class="keywordtype">int</font> g)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (c1_) ? n : shell_map_[n][g]; }
00140 <font class="keywordtype">int</font> lambda(<font class="keywordtype">int</font> ij)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (c1_) ? 1 : (<font class="keywordtype">int</font>) lamij_[ij]; }
00141 <font class="keywordtype">int</font> lambda(<font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j)<font class="keyword"> const</font>
00142 <font class="keyword"> </font>{ <font class="keywordflow">return</font> (c1_) ? 1 : (<font class="keywordtype">int</font>) lamij_[ij_offset(i,j)]; }
00143
00144 <font class="keywordtype">int</font> in_p1(<font class="keywordtype">int</font> n)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (c1_) ? 1 : (<font class="keywordtype">int</font>) p1_[n]; }
00145 <font class="keywordtype">int</font> in_p2(<font class="keywordtype">int</font> ij)<font class="keyword"> const </font>{ <font class="keywordflow">return</font> (c1_) ? 1 : (<font class="keywordtype">int</font>) lamij_[ij]; }
00146 <font class="keywordtype">int</font> in_p4(<font class="keywordtype">int</font> ij, <font class="keywordtype">int</font> kl, <font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j, <font class="keywordtype">int</font> k, <font class="keywordtype">int</font> l) <font class="keyword">const</font>;
00147
00148 <font class="keywordtype">int</font> nfunction(<font class="keywordtype">int</font> i)<font class="keyword"> const</font>
00149 <font class="keyword"> </font>{ <font class="keywordflow">return</font> (c1_) ? gbs_->nbasis() : nbf_in_ir_[i]; }
00150
00151 <font class="keywordtype">int</font> nblocks()<font class="keyword"> const </font>{ <font class="keywordflow">return</font> nblocks_; }
00152
00153 <font class="keywordtype">void</font> print(std::ostream& =ExEnv::out0(), <font class="keywordtype">int</font> verbose=1);
00154
00155 <font class="comment">// these return blocked dimensions</font>
00156 RefSCDimension AO_basisdim();
00157 RefSCDimension SO_basisdim();
00158
00159 <font class="comment">// return the basis function rotation matrix R(g)</font>
00160 RefSCMatrix r(<font class="keywordtype">int</font> g);
00161
00162 <font class="comment">// return information about the transformation from AOs to SOs</font>
00163 SO_block * aotoso_info();
00164 RefSCMatrix aotoso();
00165 RefSCMatrix sotoao();
00166
00167 <font class="comment">// given a skeleton matrix, form the symmetrized matrix in the SO basis</font>
00168 <font class="keywordtype">void</font> symmetrize(<font class="keyword">const</font> RefSymmSCMatrix& skel, <font class="keyword">const</font> RefSymmSCMatrix& sym);
00169
00170 <font class="comment">// transform a matrix from AO->SO or SO->AO.</font>
00171 <font class="comment">// this can take either a blocked or non-blocked AO basis matrix.</font>
00172 RefSymmSCMatrix to_SO_basis(<font class="keyword">const</font> RefSymmSCMatrix&);
00173
00174 <font class="comment">// this returns a non-blocked AO basis matrix.</font>
00175 RefSymmSCMatrix to_AO_basis(<font class="keyword">const</font> RefSymmSCMatrix&);
00176
00177 <font class="comment">// these two are just for eigenvectors</font>
00178 <font class="comment">// returns non-blocked AO basis eigenvectors</font>
00179 RefSCMatrix evecs_to_AO_basis(<font class="keyword">const</font> RefSCMatrix&);
00180 <font class="comment">// returns blocked SO basis eigenvectors</font>
00181 RefSCMatrix evecs_to_SO_basis(<font class="keyword">const</font> RefSCMatrix&);
00182 };
00183
00184 <font class="keyword">inline</font> <font class="keywordtype">int</font>
00185 PetiteList::in_p4(<font class="keywordtype">int</font> ij, <font class="keywordtype">int</font> kl, <font class="keywordtype">int</font> i, <font class="keywordtype">int</font> j, <font class="keywordtype">int</font> k, <font class="keywordtype">int</font> l)<font class="keyword"> const</font>
00186 <font class="keyword"></font>{
00187 <font class="keywordflow">if</font> (c1_)
00188 <font class="keywordflow">return</font> 1;
00189
00190 sc_int_least64_t ijkl = i_offset64(ij)+kl;
00191 <font class="keywordtype">int</font> nijkl=0;
00192
00193 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> g=0; g < ng_; g++) {
00194 <font class="keywordtype">int</font> gij = ij_offset(shell_map_[i][g],shell_map_[j][g]);
00195 <font class="keywordtype">int</font> gkl = ij_offset(shell_map_[k][g],shell_map_[l][g]);
00196 sc_int_least64_t gijkl = ij_offset64(gij,gkl);
00197
00198 <font class="keywordflow">if</font> (gijkl > ijkl)
00199 <font class="keywordflow">return</font> 0;
00200 <font class="keywordflow">else</font> <font class="keywordflow">if</font> (gijkl == ijkl)
00201 nijkl++;
00202 }
00203
00204 <font class="keywordflow">return</font> ng_/nijkl;
00205 }
00206
00207 }
00208
00209 <font class="preprocessor">#endif</font>
00210 <font class="preprocessor"></font>
00211 <font class="comment">// Local Variables:</font>
00212 <font class="comment">// mode: c++</font>
00213 <font class="comment">// c-file-style: "ETS"</font>
00214 <font class="comment">// End:</font>
</div></pre><hr>
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