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<hr><h1>ltbgrad.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// ltbgrad.h --- definition of the local two-electron gradient builder</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_scf_ltbgrad_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_ltbgrad_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 <math.h></font>
00036
00037 <font class="preprocessor">#include <util/misc/timer.h></font>
00038 <font class="preprocessor">#include <math/scmat/offset.h></font>
00039
00040 <font class="preprocessor">#include <chemistry/qc/basis/tbint.h></font>
00041 <font class="preprocessor">#include <chemistry/qc/basis/petite.h></font>
00042
00043 <font class="preprocessor">#include <chemistry/qc/scf/tbgrad.h></font>
00044
00045 <font class="keyword">namespace </font>sc {
00046
00047 template<class T>
00048 <font class="keyword">class </font>LocalTBGrad : <font class="keyword">public</font> TBGrad<T> {
00049 <font class="keyword">public</font>:
00050 <font class="keywordtype">double</font> *tbgrad;
00051
00052 <font class="keyword">protected</font>:
00053 MessageGrp *grp_;
00054 TwoBodyDerivInt *tbi_;
00055 GaussianBasisSet *gbs_;
00056 PetiteList *rpl_;
00057 Molecule *mol_;
00058
00059 <font class="keywordtype">double</font> pmax_;
00060 <font class="keywordtype">double</font> accuracy_;
00061
00062 <font class="keywordtype">int</font> threadno_;
00063 <font class="keywordtype">int</font> nthread_;
00064
00065 <font class="keyword">public</font>:
00066 LocalTBGrad(T& t, <font class="keyword">const</font> Ref<TwoBodyDerivInt>& tbdi, <font class="keyword">const</font> Ref<PetiteList>& pl,
00067 <font class="keyword">const</font> Ref<GaussianBasisSet>& bs, <font class="keyword">const</font> Ref<MessageGrp>& g,
00068 <font class="keywordtype">double</font> *tbg, <font class="keywordtype">double</font> pm, <font class="keywordtype">double</font> a, <font class="keywordtype">int</font> nt = 1, <font class="keywordtype">int</font> tn = 0,
00069 <font class="keywordtype">double</font> exchange_fraction = 1.0) :
00070 TBGrad<T>(t,exchange_fraction),
00071 tbgrad(tbg), pmax_(pm), accuracy_(a), threadno_(tn), nthread_(nt)
00072 {
00073 grp_ = g.pointer();
00074 gbs_ = bs.pointer();
00075 rpl_ = pl.pointer();
00076 tbi_ = tbdi.pointer();
00077 mol_ = gbs_->molecule().pointer();
00078 }
00079
00080 ~LocalTBGrad()<font class="keyword"> </font>{}
00081
00082 <font class="keywordtype">void</font> run()<font class="keyword"> </font>{
00083 <font class="keywordtype">int</font> me = grp_->me();
00084 <font class="keywordtype">int</font> nproc = grp_->n();
00085
00086 <font class="comment">// grab ref for convenience</font>
00087 GaussianBasisSet& gbs = *gbs_;
00088 Molecule& mol = *mol_;
00089 PetiteList& pl = *rpl_;
00090 TwoBodyDerivInt& tbi = *tbi_;
00091
00092 <font class="comment">// create vector to hold skeleton gradient</font>
00093 <font class="keywordtype">double</font> *tbint = <font class="keyword">new</font> <font class="keywordtype">double</font>[mol.natom()*3];
00094 memset(tbint, 0, <font class="keyword">sizeof</font>(<font class="keywordtype">double</font>)*mol.natom()*3);
00095
00096 <font class="comment">// for bounds checking</font>
00097 <font class="keywordtype">int</font> PPmax = (<font class="keywordtype">int</font>) (log(6.0*pmax_*pmax_)/log(2.0));
00098 <font class="keywordtype">int</font> threshold = (<font class="keywordtype">int</font>) (log(accuracy_)/log(2.0));
00099
00100 <font class="keywordtype">int</font> kindex=0;
00101 <font class="keywordtype">int</font> threadind=0;
00102 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> i=0; i < gbs.nshell(); i++) {
00103 <font class="keywordflow">if</font> (!pl.in_p1(i))
00104 <font class="keywordflow">continue</font>;
00105
00106 <font class="keywordtype">int</font> ni=gbs(i).nfunction();
00107 <font class="keywordtype">int</font> fi=gbs.shell_to_function(i);
00108
00109 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> j=0; j <= i; j++) {
00110 <font class="keywordtype">int</font> ij=i_offset(i)+j;
00111 <font class="keywordflow">if</font> (!pl.in_p2(ij))
00112 <font class="keywordflow">continue</font>;
00113
00114 <font class="keywordflow">if</font> (tbi.log2_shell_bound(i,j,-1,-1)+PPmax < threshold)
00115 <font class="keywordflow">continue</font>;
00116
00117 <font class="keywordtype">int</font> nj=gbs(j).nfunction();
00118 <font class="keywordtype">int</font> fj=gbs.shell_to_function(j);
00119
00120 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> k=0; k <= i; k++,kindex++) {
00121 <font class="keywordflow">if</font> (kindex%nproc != me)
00122 <font class="keywordflow">continue</font>;
00123
00124 threadind++;
00125 <font class="keywordflow">if</font> (threadind % nthread_ != threadno_)
00126 <font class="keywordflow">continue</font>;
00127
00128 <font class="keywordtype">int</font> nk=gbs(k).nfunction();
00129 <font class="keywordtype">int</font> fk=gbs.shell_to_function(k);
00130
00131 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> l=0; l <= ((i==k)?j:k); l++) {
00132 <font class="keywordflow">if</font> (tbi.log2_shell_bound(i,j,k,l)+PPmax < threshold)
00133 <font class="keywordflow">continue</font>;
00134
00135 <font class="keywordtype">int</font> kl=i_offset(k)+l;
00136 <font class="keywordtype">int</font> qijkl;
00137 <font class="keywordflow">if</font> (!(qijkl=pl.in_p4(ij,kl,i,j,k,l)))
00138 <font class="keywordflow">continue</font>;
00139
00140 <font class="keywordtype">int</font> nl=gbs(l).nfunction();
00141 <font class="keywordtype">int</font> fl=gbs.shell_to_function(l);
00142
00143 DerivCenters cent;
00144 tbi.compute_shell(i,j,k,l,cent);
00145
00146 <font class="keyword">const</font> <font class="keywordtype">double</font> * buf = tbi.buffer();
00147
00148 <font class="keywordtype">double</font> cscl, escl;
00149
00150 set_scale(cscl, escl, i, j, k, l);
00151
00152 <font class="keywordtype">int</font> indijkl=0;
00153 <font class="keywordtype">int</font> nx=cent.n();
00154 <font class="comment">//if (cent.has_omitted_center()) nx--;</font>
00155 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> x=0; x < nx; x++) {
00156 <font class="keywordtype">int</font> ix=cent.atom(x);
00157 <font class="keywordtype">int</font> io=cent.omitted_atom();
00158 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> ixyz=0; ixyz < 3; ixyz++) {
00159 <font class="keywordtype">double</font> tx = tbint[ixyz+ix*3];
00160 <font class="keywordtype">double</font> to = tbint[ixyz+io*3];
00161
00162 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> ip=0, ii=fi; ip < ni; ip++, ii++) {
00163 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> jp=0, jj=fj; jp < nj; jp++, jj++) {
00164 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> kp=0, kk=fk; kp < nk; kp++, kk++) {
00165 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> lp=0, ll=fl; lp < nl; lp++, ll++, indijkl++) {
00166 <font class="keywordtype">double</font> contrib;
00167 <font class="keywordtype">double</font> qint = buf[indijkl]*qijkl;
00168
00169 contrib = cscl*qint*
00170 TBGrad<T>::contribution.cont1(ij_offset(ii,jj),
00171 ij_offset(kk,ll));
00172
00173 tx += contrib;
00174 to -= contrib;
00175
00176 contrib = escl*qint*
00177 TBGrad<T>::contribution.cont2(ij_offset(ii,kk),
00178 ij_offset(jj,ll));
00179
00180 tx += contrib;
00181 to -= contrib;
00182
00183 <font class="keywordflow">if</font> (i!=j && k!=l) {
00184 contrib = escl*qint*
00185 TBGrad<T>::contribution.cont2(ij_offset(ii,ll),
00186 ij_offset(jj,kk));
00187
00188 tx += contrib;
00189 to -= contrib;
00190 }
00191 }
00192 }
00193 }
00194 }
00195
00196 tbint[ixyz+ix*3] = tx;
00197 tbint[ixyz+io*3] = to;
00198 }
00199 }
00200 }
00201 }
00202 }
00203 }
00204
00205 CharacterTable ct = mol.point_group()->char_table();
00206 SymmetryOperation so;
00207
00208 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> alpha=0; alpha < mol.natom(); alpha++) {
00209 <font class="keywordtype">double</font> tbx = tbint[alpha*3+0];
00210 <font class="keywordtype">double</font> tby = tbint[alpha*3+1];
00211 <font class="keywordtype">double</font> tbz = tbint[alpha*3+2];
00212
00213 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> g=1; g < ct.order(); g++) {
00214 so = ct.symm_operation(g);
00215 <font class="keywordtype">int</font> ap = pl.atom_map(alpha,g);
00216
00217 tbx += tbint[ap*3+0]*so(0,0) + tbint[ap*3+1]*so(1,0) +
00218 tbint[ap*3+2]*so(2,0);
00219 tby += tbint[ap*3+0]*so(0,1) + tbint[ap*3+1]*so(1,1) +
00220 tbint[ap*3+2]*so(2,1);
00221 tbz += tbint[ap*3+0]*so(0,2) + tbint[ap*3+1]*so(1,2) +
00222 tbint[ap*3+2]*so(2,2);
00223 }
00224 <font class="keywordtype">double</font> scl = 1.0/(<font class="keywordtype">double</font>)ct.order();
00225 tbgrad[alpha*3+0] += tbx*scl;
00226 tbgrad[alpha*3+1] += tby*scl;
00227 tbgrad[alpha*3+2] += tbz*scl;
00228 }
00229
00230 <font class="keyword">delete</font>[] tbint;
00231 }
00232 };
00233
00234 }
00235
00236 <font class="preprocessor">#endif</font>
00237 <font class="preprocessor"></font>
00238 <font class="comment">// Local Variables:</font>
00239 <font class="comment">// mode: c++</font>
00240 <font class="comment">// c-file-style: "ETS"</font>
00241 <font class="comment">// End:</font>
</div></pre><hr>
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