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<h1>ltbgrad.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">// ltbgrad.h --- definition of the local two-electron gradient builder</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_scf_ltbgrad_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_ltbgrad_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 <math.h></span>
<a name="l00036"></a>00036
<a name="l00037"></a>00037 <span class="preprocessor">#include <util/misc/timer.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <math/scmat/offset.h></span>
<a name="l00039"></a>00039
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/basis/tbint.h></span>
<a name="l00041"></a>00041 <span class="preprocessor">#include <chemistry/qc/basis/petite.h></span>
<a name="l00042"></a>00042
<a name="l00043"></a>00043 <span class="preprocessor">#include <chemistry/qc/scf/tbgrad.h></span>
<a name="l00044"></a>00044
<a name="l00045"></a>00045 <span class="keyword">namespace </span>sc {
<a name="l00046"></a>00046
<a name="l00047"></a>00047 <span class="keyword">template</span><<span class="keyword">class</span> T>
<a name="l00048"></a>00048 <span class="keyword">class </span>LocalTBGrad : <span class="keyword">public</span> TBGrad<T> {
<a name="l00049"></a>00049 <span class="keyword">public</span>:
<a name="l00050"></a>00050 <span class="keywordtype">double</span> *tbgrad;
<a name="l00051"></a>00051
<a name="l00052"></a>00052 <span class="keyword">protected</span>:
<a name="l00053"></a>00053 MessageGrp *grp_;
<a name="l00054"></a>00054 TwoBodyDerivInt *tbi_;
<a name="l00055"></a>00055 GaussianBasisSet *gbs_;
<a name="l00056"></a>00056 PetiteList *rpl_;
<a name="l00057"></a>00057 Molecule *mol_;
<a name="l00058"></a>00058
<a name="l00059"></a>00059 <span class="keywordtype">double</span> pmax_;
<a name="l00060"></a>00060 <span class="keywordtype">double</span> accuracy_;
<a name="l00061"></a>00061
<a name="l00062"></a>00062 <span class="keywordtype">int</span> threadno_;
<a name="l00063"></a>00063 <span class="keywordtype">int</span> nthread_;
<a name="l00064"></a>00064
<a name="l00065"></a>00065 <span class="keyword">public</span>:
<a name="l00066"></a>00066 LocalTBGrad(T& t, <span class="keyword">const</span> Ref<TwoBodyDerivInt>& tbdi, <span class="keyword">const</span> Ref<PetiteList>& pl,
<a name="l00067"></a>00067 <span class="keyword">const</span> Ref<GaussianBasisSet>& bs, <span class="keyword">const</span> Ref<MessageGrp>& g,
<a name="l00068"></a>00068 <span class="keywordtype">double</span> *tbg, <span class="keywordtype">double</span> pm, <span class="keywordtype">double</span> a, <span class="keywordtype">int</span> nt = 1, <span class="keywordtype">int</span> tn = 0,
<a name="l00069"></a>00069 <span class="keywordtype">double</span> exchange_fraction = 1.0) :
<a name="l00070"></a>00070 TBGrad<T>(t,exchange_fraction),
<a name="l00071"></a>00071 tbgrad(tbg), pmax_(pm), accuracy_(a), threadno_(tn), nthread_(nt)
<a name="l00072"></a>00072 {
<a name="l00073"></a>00073 grp_ = g.pointer();
<a name="l00074"></a>00074 gbs_ = bs.pointer();
<a name="l00075"></a>00075 rpl_ = pl.pointer();
<a name="l00076"></a>00076 tbi_ = tbdi.pointer();
<a name="l00077"></a>00077 mol_ = gbs_->molecule().pointer();
<a name="l00078"></a>00078 }
<a name="l00079"></a>00079
<a name="l00080"></a>00080 ~LocalTBGrad() {}
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="keywordtype">void</span> run() {
<a name="l00083"></a>00083 <span class="keywordtype">int</span> me = grp_->me();
<a name="l00084"></a>00084 <span class="keywordtype">int</span> nproc = grp_->n();
<a name="l00085"></a>00085
<a name="l00086"></a>00086 <span class="comment">// grab ref for convenience</span>
<a name="l00087"></a>00087 GaussianBasisSet& gbs = *gbs_;
<a name="l00088"></a>00088 Molecule& mol = *mol_;
<a name="l00089"></a>00089 PetiteList& pl = *rpl_;
<a name="l00090"></a>00090 TwoBodyDerivInt& tbi = *tbi_;
<a name="l00091"></a>00091
<a name="l00092"></a>00092 <span class="comment">// create vector to hold skeleton gradient</span>
<a name="l00093"></a>00093 <span class="keywordtype">double</span> *tbint = <span class="keyword">new</span> <span class="keywordtype">double</span>[mol.natom()*3];
<a name="l00094"></a>00094 memset(tbint, 0, <span class="keyword">sizeof</span>(<span class="keywordtype">double</span>)*mol.natom()*3);
<a name="l00095"></a>00095
<a name="l00096"></a>00096 <span class="comment">// for bounds checking</span>
<a name="l00097"></a>00097 <span class="keywordtype">int</span> PPmax = (int) (log(6.0*pmax_*pmax_)/log(2.0));
<a name="l00098"></a>00098 <span class="keywordtype">int</span> threshold = (int) (log(accuracy_)/log(2.0));
<a name="l00099"></a>00099
<a name="l00100"></a>00100 <span class="keywordtype">int</span> kindex=0;
<a name="l00101"></a>00101 <span class="keywordtype">int</span> threadind=0;
<a name="l00102"></a>00102 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> i=0; i < gbs.nshell(); i++) {
<a name="l00103"></a>00103 <span class="keywordflow">if</span> (!pl.in_p1(i))
<a name="l00104"></a>00104 <span class="keywordflow">continue</span>;
<a name="l00105"></a>00105
<a name="l00106"></a>00106 <span class="keywordtype">int</span> ni=gbs(i).nfunction();
<a name="l00107"></a>00107 <span class="keywordtype">int</span> fi=gbs.shell_to_function(i);
<a name="l00108"></a>00108
<a name="l00109"></a>00109 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> j=0; j <= i; j++) {
<a name="l00110"></a>00110 <span class="keywordtype">int</span> ij=i_offset(i)+j;
<a name="l00111"></a>00111 <span class="keywordflow">if</span> (!pl.in_p2(ij))
<a name="l00112"></a>00112 <span class="keywordflow">continue</span>;
<a name="l00113"></a>00113
<a name="l00114"></a>00114 <span class="keywordflow">if</span> (tbi.log2_shell_bound(i,j,-1,-1)+PPmax < threshold)
<a name="l00115"></a>00115 <span class="keywordflow">continue</span>;
<a name="l00116"></a>00116
<a name="l00117"></a>00117 <span class="keywordtype">int</span> nj=gbs(j).nfunction();
<a name="l00118"></a>00118 <span class="keywordtype">int</span> fj=gbs.shell_to_function(j);
<a name="l00119"></a>00119
<a name="l00120"></a>00120 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> k=0; k <= i; k++,kindex++) {
<a name="l00121"></a>00121 <span class="keywordflow">if</span> (kindex%nproc != me)
<a name="l00122"></a>00122 <span class="keywordflow">continue</span>;
<a name="l00123"></a>00123
<a name="l00124"></a>00124 threadind++;
<a name="l00125"></a>00125 <span class="keywordflow">if</span> (threadind % nthread_ != threadno_)
<a name="l00126"></a>00126 <span class="keywordflow">continue</span>;
<a name="l00127"></a>00127
<a name="l00128"></a>00128 <span class="keywordtype">int</span> nk=gbs(k).nfunction();
<a name="l00129"></a>00129 <span class="keywordtype">int</span> fk=gbs.shell_to_function(k);
<a name="l00130"></a>00130
<a name="l00131"></a>00131 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> l=0; l <= ((i==k)?j:k); l++) {
<a name="l00132"></a>00132 <span class="keywordflow">if</span> (tbi.log2_shell_bound(i,j,k,l)+PPmax < threshold)
<a name="l00133"></a>00133 <span class="keywordflow">continue</span>;
<a name="l00134"></a>00134
<a name="l00135"></a>00135 <span class="keywordtype">int</span> kl=i_offset(k)+l;
<a name="l00136"></a>00136 <span class="keywordtype">int</span> qijkl;
<a name="l00137"></a>00137 <span class="keywordflow">if</span> (!(qijkl=pl.in_p4(ij,kl,i,j,k,l)))
<a name="l00138"></a>00138 <span class="keywordflow">continue</span>;
<a name="l00139"></a>00139
<a name="l00140"></a>00140 <span class="keywordtype">int</span> nl=gbs(l).nfunction();
<a name="l00141"></a>00141 <span class="keywordtype">int</span> fl=gbs.shell_to_function(l);
<a name="l00142"></a>00142
<a name="l00143"></a>00143 DerivCenters cent;
<a name="l00144"></a>00144 tbi.compute_shell(i,j,k,l,cent);
<a name="l00145"></a>00145
<a name="l00146"></a>00146 <span class="keyword">const</span> <span class="keywordtype">double</span> * buf = tbi.buffer();
<a name="l00147"></a>00147
<a name="l00148"></a>00148 <span class="keywordtype">double</span> cscl, escl;
<a name="l00149"></a>00149
<a name="l00150"></a>00150 this->set_scale(cscl, escl, i, j, k, l);
<a name="l00151"></a>00151
<a name="l00152"></a>00152 <span class="keywordtype">int</span> indijkl=0;
<a name="l00153"></a>00153 <span class="keywordtype">int</span> nx=cent.n();
<a name="l00154"></a>00154 <span class="comment">//if (cent.has_omitted_center()) nx--;</span>
<a name="l00155"></a>00155 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> x=0; x < nx; x++) {
<a name="l00156"></a>00156 <span class="keywordtype">int</span> ix=cent.atom(x);
<a name="l00157"></a>00157 <span class="keywordtype">int</span> io=cent.omitted_atom();
<a name="l00158"></a>00158 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> ixyz=0; ixyz < 3; ixyz++) {
<a name="l00159"></a>00159 <span class="keywordtype">double</span> tx = tbint[ixyz+ix*3];
<a name="l00160"></a>00160 <span class="keywordtype">double</span> to = tbint[ixyz+io*3];
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> ip=0, ii=fi; ip < ni; ip++, ii++) {
<a name="l00163"></a>00163 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> jp=0, jj=fj; jp < nj; jp++, jj++) {
<a name="l00164"></a>00164 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> kp=0, kk=fk; kp < nk; kp++, kk++) {
<a name="l00165"></a>00165 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> lp=0, ll=fl; lp < nl; lp++, ll++, indijkl++) {
<a name="l00166"></a>00166 <span class="keywordtype">double</span> contrib;
<a name="l00167"></a>00167 <span class="keywordtype">double</span> qint = buf[indijkl]*qijkl;
<a name="l00168"></a>00168
<a name="l00169"></a>00169 contrib = cscl*qint*
<a name="l00170"></a>00170 TBGrad<T>::contribution.cont1(ij_offset(ii,jj),
<a name="l00171"></a>00171 ij_offset(kk,ll));
<a name="l00172"></a>00172
<a name="l00173"></a>00173 tx += contrib;
<a name="l00174"></a>00174 to -= contrib;
<a name="l00175"></a>00175
<a name="l00176"></a>00176 contrib = escl*qint*
<a name="l00177"></a>00177 TBGrad<T>::contribution.cont2(ij_offset(ii,kk),
<a name="l00178"></a>00178 ij_offset(jj,ll));
<a name="l00179"></a>00179
<a name="l00180"></a>00180 tx += contrib;
<a name="l00181"></a>00181 to -= contrib;
<a name="l00182"></a>00182
<a name="l00183"></a>00183 <span class="keywordflow">if</span> (i!=j && k!=l) {
<a name="l00184"></a>00184 contrib = escl*qint*
<a name="l00185"></a>00185 TBGrad<T>::contribution.cont2(ij_offset(ii,ll),
<a name="l00186"></a>00186 ij_offset(jj,kk));
<a name="l00187"></a>00187
<a name="l00188"></a>00188 tx += contrib;
<a name="l00189"></a>00189 to -= contrib;
<a name="l00190"></a>00190 }
<a name="l00191"></a>00191 }
<a name="l00192"></a>00192 }
<a name="l00193"></a>00193 }
<a name="l00194"></a>00194 }
<a name="l00195"></a>00195
<a name="l00196"></a>00196 tbint[ixyz+ix*3] = tx;
<a name="l00197"></a>00197 tbint[ixyz+io*3] = to;
<a name="l00198"></a>00198 }
<a name="l00199"></a>00199 }
<a name="l00200"></a>00200 }
<a name="l00201"></a>00201 }
<a name="l00202"></a>00202 }
<a name="l00203"></a>00203 }
<a name="l00204"></a>00204
<a name="l00205"></a>00205 CharacterTable ct = mol.point_group()->char_table();
<a name="l00206"></a>00206 SymmetryOperation so;
<a name="l00207"></a>00207
<a name="l00208"></a>00208 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> alpha=0; alpha < mol.natom(); alpha++) {
<a name="l00209"></a>00209 <span class="keywordtype">double</span> tbx = tbint[alpha*3+0];
<a name="l00210"></a>00210 <span class="keywordtype">double</span> tby = tbint[alpha*3+1];
<a name="l00211"></a>00211 <span class="keywordtype">double</span> tbz = tbint[alpha*3+2];
<a name="l00212"></a>00212
<a name="l00213"></a>00213 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> g=1; g < ct.order(); g++) {
<a name="l00214"></a>00214 so = ct.symm_operation(g);
<a name="l00215"></a>00215 <span class="keywordtype">int</span> ap = pl.atom_map(alpha,g);
<a name="l00216"></a>00216
<a name="l00217"></a>00217 tbx += tbint[ap*3+0]*so(0,0) + tbint[ap*3+1]*so(1,0) +
<a name="l00218"></a>00218 tbint[ap*3+2]*so(2,0);
<a name="l00219"></a>00219 tby += tbint[ap*3+0]*so(0,1) + tbint[ap*3+1]*so(1,1) +
<a name="l00220"></a>00220 tbint[ap*3+2]*so(2,1);
<a name="l00221"></a>00221 tbz += tbint[ap*3+0]*so(0,2) + tbint[ap*3+1]*so(1,2) +
<a name="l00222"></a>00222 tbint[ap*3+2]*so(2,2);
<a name="l00223"></a>00223 }
<a name="l00224"></a>00224 <span class="keywordtype">double</span> scl = 1.0/(double)ct.order();
<a name="l00225"></a>00225 tbgrad[alpha*3+0] += tbx*scl;
<a name="l00226"></a>00226 tbgrad[alpha*3+1] += tby*scl;
<a name="l00227"></a>00227 tbgrad[alpha*3+2] += tbz*scl;
<a name="l00228"></a>00228 }
<a name="l00229"></a>00229
<a name="l00230"></a>00230 <span class="keyword">delete</span>[] tbint;
<a name="l00231"></a>00231 }
<a name="l00232"></a>00232 };
<a name="l00233"></a>00233
<a name="l00234"></a>00234 }
<a name="l00235"></a>00235
<a name="l00236"></a>00236 <span class="preprocessor">#endif</span>
<a name="l00237"></a>00237 <span class="preprocessor"></span>
<a name="l00238"></a>00238 <span class="comment">// Local Variables:</span>
<a name="l00239"></a>00239 <span class="comment">// mode: c++</span>
<a name="l00240"></a>00240 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00241"></a>00241 <span class="comment">// End:</span>
</pre></div></div>
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distrib
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Mandriva
>
2010.0
>
i586
>
media
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contrib-release
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by-pkgid
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247b28499c443e092731ffba814075f2
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files
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1197
