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<h1>lgbuild.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">// lgbuild.h --- definition of the local G matrix 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_lgbuild_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_scf_lgbuild_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">#undef SCF_CHECK_INTS</span>
<a name="l00036"></a>00036 <span class="preprocessor"></span><span class="preprocessor">#undef SCF_CHECK_BOUNDS</span>
<a name="l00037"></a>00037 <span class="preprocessor"></span><span class="preprocessor">#undef SCF_DONT_USE_BOUNDS</span>
<a name="l00038"></a>00038 <span class="preprocessor"></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <scconfig.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <chemistry/qc/scf/gbuild.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="l00044"></a>00044 <span class="keyword">template</span><<span class="keyword">class</span> T>
<a name="l00045"></a>00045 <span class="keyword">class </span>LocalGBuild : <span class="keyword">public</span> GBuild<T> {
<a name="l00046"></a>00046 <span class="keyword">public</span>:
<a name="l00047"></a>00047 <span class="keywordtype">double</span> tnint;
<a name="l00048"></a>00048
<a name="l00049"></a>00049 <span class="keyword">protected</span>:
<a name="l00050"></a>00050 MessageGrp *grp_;
<a name="l00051"></a>00051 TwoBodyInt *tbi_;
<a name="l00052"></a>00052 GaussianBasisSet *gbs_;
<a name="l00053"></a>00053 PetiteList *rpl_;
<a name="l00054"></a>00054
<a name="l00055"></a>00055 <span class="keywordtype">signed</span> <span class="keywordtype">char</span> * restrictxx pmax;
<a name="l00056"></a>00056 <span class="keywordtype">int</span> threadno_;
<a name="l00057"></a>00057 <span class="keywordtype">int</span> nthread_;
<a name="l00058"></a>00058 <span class="keywordtype">double</span> accuracy_;
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <span class="keyword">public</span>:
<a name="l00061"></a>00061 LocalGBuild(T& t, <span class="keyword">const</span> Ref<TwoBodyInt>& tbi, <span class="keyword">const</span> Ref<PetiteList>& rpl,
<a name="l00062"></a>00062 <span class="keyword">const</span> Ref<GaussianBasisSet>& bs, <span class="keyword">const</span> Ref<MessageGrp>& g,
<a name="l00063"></a>00063 <span class="keywordtype">signed</span> <span class="keywordtype">char</span> *pm, <span class="keywordtype">double</span> acc, <span class="keywordtype">int</span> nt=1, <span class="keywordtype">int</span> tn=0) :
<a name="l00064"></a>00064 GBuild<T>(t),
<a name="l00065"></a>00065 pmax(pm), nthread_(nt), threadno_(tn), accuracy_(acc)
<a name="l00066"></a>00066 {
<a name="l00067"></a>00067 grp_ = g.pointer();
<a name="l00068"></a>00068 tbi_ = tbi.pointer();
<a name="l00069"></a>00069 rpl_ = rpl.pointer();
<a name="l00070"></a>00070 gbs_ = bs.pointer();
<a name="l00071"></a>00071 }
<a name="l00072"></a>00072 ~LocalGBuild() {}
<a name="l00073"></a>00073
<a name="l00074"></a>00074 <span class="keywordtype">void</span> run() {
<a name="l00075"></a>00075 <span class="keywordtype">int</span> tol = (int) (log(accuracy_)/log(2.0));
<a name="l00076"></a>00076 <span class="keywordtype">int</span> me=grp_->me();
<a name="l00077"></a>00077 <span class="keywordtype">int</span> nproc = grp_->n();
<a name="l00078"></a>00078
<a name="l00079"></a>00079 <span class="comment">// grab references for speed</span>
<a name="l00080"></a>00080 GaussianBasisSet& gbs = *gbs_;
<a name="l00081"></a>00081 PetiteList& pl = *rpl_;
<a name="l00082"></a>00082 TwoBodyInt& tbi = *tbi_;
<a name="l00083"></a>00083
<a name="l00084"></a>00084 tbi.set_redundant(0);
<a name="l00085"></a>00085 <span class="keyword">const</span> <span class="keywordtype">double</span> *intbuf = tbi.buffer();
<a name="l00086"></a>00086
<a name="l00087"></a>00087 tnint=0;
<a name="l00088"></a>00088 sc_int_least64_t threadind=0;
<a name="l00089"></a>00089 sc_int_least64_t ijklind=0;
<a name="l00090"></a>00090
<a name="l00091"></a>00091 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> i=0; i < gbs.nshell(); i++) {
<a name="l00092"></a>00092 <span class="keywordflow">if</span> (!pl.in_p1(i))
<a name="l00093"></a>00093 <span class="keywordflow">continue</span>;
<a name="l00094"></a>00094
<a name="l00095"></a>00095 <span class="keywordtype">int</span> fi=gbs.shell_to_function(i);
<a name="l00096"></a>00096 <span class="keywordtype">int</span> ni=gbs(i).nfunction();
<a name="l00097"></a>00097
<a name="l00098"></a>00098 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> j=0; j <= i; j++) {
<a name="l00099"></a>00099 <span class="keywordtype">int</span> oij = i_offset(i)+j;
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keywordflow">if</span> (!pl.in_p2(oij))
<a name="l00102"></a>00102 <span class="keywordflow">continue</span>;
<a name="l00103"></a>00103
<a name="l00104"></a>00104 <span class="keywordtype">int</span> fj=gbs.shell_to_function(j);
<a name="l00105"></a>00105 <span class="keywordtype">int</span> nj=gbs(j).nfunction();
<a name="l00106"></a>00106 <span class="keywordtype">int</span> pmaxij = pmax[oij];
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> k=0; k <= i; k++, ijklind++) {
<a name="l00109"></a>00109 <span class="keywordflow">if</span> (ijklind%nproc != me)
<a name="l00110"></a>00110 <span class="keywordflow">continue</span>;
<a name="l00111"></a>00111
<a name="l00112"></a>00112 threadind++;
<a name="l00113"></a>00113 <span class="keywordflow">if</span> (threadind % nthread_ != threadno_)
<a name="l00114"></a>00114 <span class="keywordflow">continue</span>;
<a name="l00115"></a>00115
<a name="l00116"></a>00116 <span class="keywordtype">int</span> fk=gbs.shell_to_function(k);
<a name="l00117"></a>00117 <span class="keywordtype">int</span> nk=gbs(k).nfunction();
<a name="l00118"></a>00118
<a name="l00119"></a>00119 <span class="keywordtype">int</span> pmaxijk=pmaxij, ptmp;
<a name="l00120"></a>00120 <span class="keywordflow">if</span> ((ptmp=pmax[i_offset(i)+k]-1) > pmaxijk) pmaxijk=ptmp;
<a name="l00121"></a>00121 <span class="keywordflow">if</span> ((ptmp=pmax[ij_offset(j,k)]-1) > pmaxijk) pmaxijk=ptmp;
<a name="l00122"></a>00122
<a name="l00123"></a>00123 <span class="keywordtype">int</span> okl = i_offset(k);
<a name="l00124"></a>00124 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> l=0; l <= (k==i?j:k); l++,okl++) {
<a name="l00125"></a>00125 <span class="keywordtype">int</span> pmaxijkl = pmaxijk;
<a name="l00126"></a>00126 <span class="keywordflow">if</span> ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
<a name="l00127"></a>00127 <span class="keywordflow">if</span> ((ptmp=pmax[i_offset(i)+l]-1) > pmaxijkl) pmaxijkl=ptmp;
<a name="l00128"></a>00128 <span class="keywordflow">if</span> ((ptmp=pmax[ij_offset(j,l)]-1) > pmaxijkl) pmaxijkl=ptmp;
<a name="l00129"></a>00129
<a name="l00130"></a>00130 <span class="keywordtype">int</span> qijkl = pl.in_p4(oij,okl,i,j,k,l);
<a name="l00131"></a>00131 <span class="keywordflow">if</span> (!qijkl)
<a name="l00132"></a>00132 <span class="keywordflow">continue</span>;
<a name="l00133"></a>00133
<a name="l00134"></a>00134 <span class="preprocessor">#ifdef SCF_CHECK_BOUNDS</span>
<a name="l00135"></a>00135 <span class="preprocessor"></span> <span class="keywordtype">double</span> intbound = pow(2.0,<span class="keywordtype">double</span>(tbi.log2_shell_bound(i,j,k,l)));
<a name="l00136"></a>00136 <span class="keywordtype">double</span> pbound = pow(2.0,<span class="keywordtype">double</span>(pmaxijkl));
<a name="l00137"></a>00137 intbound *= qijkl;
<a name="l00138"></a>00138 GBuild<T>::contribution.set_bound(intbound, pbound);
<a name="l00139"></a>00139 <span class="preprocessor">#else</span>
<a name="l00140"></a>00140 <span class="preprocessor"></span><span class="preprocessor"># ifndef SCF_DONT_USE_BOUNDS</span>
<a name="l00141"></a>00141 <span class="preprocessor"></span> <span class="keywordflow">if</span> (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
<a name="l00142"></a>00142 <span class="keywordflow">continue</span>;
<a name="l00143"></a>00143 <span class="preprocessor"># endif</span>
<a name="l00144"></a>00144 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00145"></a>00145 <span class="preprocessor"></span>
<a name="l00146"></a>00146 <span class="comment">//tim_enter_default();</span>
<a name="l00147"></a>00147 tbi.compute_shell(i,j,k,l);
<a name="l00148"></a>00148 <span class="comment">//tim_exit_default();</span>
<a name="l00149"></a>00149
<a name="l00150"></a>00150 <span class="keywordtype">int</span> e12 = (i==j);
<a name="l00151"></a>00151 <span class="keywordtype">int</span> e34 = (k==l);
<a name="l00152"></a>00152 <span class="keywordtype">int</span> e13e24 = (i==k) && (j==l);
<a name="l00153"></a>00153 <span class="keywordtype">int</span> e_any = e12||e34||e13e24;
<a name="l00154"></a>00154
<a name="l00155"></a>00155 <span class="keywordtype">int</span> fl=gbs.shell_to_function(l);
<a name="l00156"></a>00156 <span class="keywordtype">int</span> nl=gbs(l).nfunction();
<a name="l00157"></a>00157
<a name="l00158"></a>00158 <span class="keywordtype">int</span> ii,jj,kk,ll;
<a name="l00159"></a>00159 <span class="keywordtype">int</span> I,J,K,L;
<a name="l00160"></a>00160 <span class="keywordtype">int</span> index=0;
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keywordflow">for</span> (I=0, ii=fi; I < ni; I++, ii++) {
<a name="l00163"></a>00163 <span class="keywordflow">for</span> (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
<a name="l00164"></a>00164 <span class="keywordflow">for</span> (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
<a name="l00165"></a>00165 <span class="keywordtype">int</span> lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
<a name="l00166"></a>00166 : ((e13e24)&&(K==I)) ? J : nl-1);
<a name="l00167"></a>00167
<a name="l00168"></a>00168 <span class="keywordflow">for</span> (L=0, ll=fl; L <= lend; L++, ll++, index++) {
<a name="l00169"></a>00169
<a name="l00170"></a>00170 <span class="keywordtype">double</span> pki_int = intbuf[index];
<a name="l00171"></a>00171
<a name="l00172"></a>00172 <span class="keywordflow">if</span> ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
<a name="l00173"></a>00173 <span class="keywordflow">continue</span>;
<a name="l00174"></a>00174
<a name="l00175"></a>00175 <span class="preprocessor">#ifdef SCF_CHECK_INTS</span>
<a name="l00176"></a>00176 <span class="preprocessor"></span><span class="preprocessor">#ifdef HAVE_ISNAN</span>
<a name="l00177"></a>00177 <span class="preprocessor"></span> <span class="keywordflow">if</span> (isnan(pki_int))
<a name="l00178"></a>00178 abort();
<a name="l00179"></a>00179 <span class="preprocessor">#endif</span>
<a name="l00180"></a>00180 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00181"></a>00181 <span class="preprocessor"></span>
<a name="l00182"></a>00182 <span class="keywordflow">if</span> (qijkl > 1)
<a name="l00183"></a>00183 pki_int *= qijkl;
<a name="l00184"></a>00184
<a name="l00185"></a>00185 <span class="keywordflow">if</span> (e_any) {
<a name="l00186"></a>00186 <span class="keywordtype">int</span> ij,kl;
<a name="l00187"></a>00187 <span class="keywordtype">double</span> val;
<a name="l00188"></a>00188
<a name="l00189"></a>00189 <span class="keywordflow">if</span> (jj == kk) {
<a name="l00190"></a>00190 <span class="comment">/*</span>
<a name="l00191"></a>00191 <span class="comment"> * if i=j=k or j=k=l, then this integral contributes</span>
<a name="l00192"></a>00192 <span class="comment"> * to J, K1, and K2 of G(ij), so</span>
<a name="l00193"></a>00193 <span class="comment"> * pkval = (ijkl) - 0.25 * ((ikjl)-(ilkj))</span>
<a name="l00194"></a>00194 <span class="comment"> * = 0.5 * (ijkl)</span>
<a name="l00195"></a>00195 <span class="comment"> */</span>
<a name="l00196"></a>00196 <span class="keywordflow">if</span> (ii == jj || kk == ll) {
<a name="l00197"></a>00197 ij = i_offset(ii)+jj;
<a name="l00198"></a>00198 kl = i_offset(kk)+ll;
<a name="l00199"></a>00199 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00200"></a>00200
<a name="l00201"></a>00201 GBuild<T>::contribution.cont5(ij,kl,val);
<a name="l00202"></a>00202
<a name="l00203"></a>00203 } <span class="keywordflow">else</span> {
<a name="l00204"></a>00204 <span class="comment">/*</span>
<a name="l00205"></a>00205 <span class="comment"> * if j=k, then this integral contributes</span>
<a name="l00206"></a>00206 <span class="comment"> * to J and K1 of G(ij)</span>
<a name="l00207"></a>00207 <span class="comment"> *</span>
<a name="l00208"></a>00208 <span class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</span>
<a name="l00209"></a>00209 <span class="comment"> * = 0.75 * (ijkl)</span>
<a name="l00210"></a>00210 <span class="comment"> */</span>
<a name="l00211"></a>00211 ij = i_offset(ii)+jj;
<a name="l00212"></a>00212 kl = i_offset(kk)+ll;
<a name="l00213"></a>00213 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00214"></a>00214
<a name="l00215"></a>00215 GBuild<T>::contribution.cont4(ij,kl,val);
<a name="l00216"></a>00216
<a name="l00217"></a>00217 <span class="comment">/*</span>
<a name="l00218"></a>00218 <span class="comment"> * this integral also contributes to K1 and K2 of</span>
<a name="l00219"></a>00219 <span class="comment"> * G(il)</span>
<a name="l00220"></a>00220 <span class="comment"> *</span>
<a name="l00221"></a>00221 <span class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</span>
<a name="l00222"></a>00222 <span class="comment"> * = -0.5 * (ijkl)</span>
<a name="l00223"></a>00223 <span class="comment"> */</span>
<a name="l00224"></a>00224 ij = ij_offset(ii,ll);
<a name="l00225"></a>00225 kl = ij_offset(kk,jj);
<a name="l00226"></a>00226 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00227"></a>00227
<a name="l00228"></a>00228 GBuild<T>::contribution.cont3(ij,kl,val);
<a name="l00229"></a>00229 }
<a name="l00230"></a>00230 } <span class="keywordflow">else</span> <span class="keywordflow">if</span> (ii == kk || jj == ll) {
<a name="l00231"></a>00231 <span class="comment">/*</span>
<a name="l00232"></a>00232 <span class="comment"> * if i=k or j=l, then this integral contributes</span>
<a name="l00233"></a>00233 <span class="comment"> * to J and K2 of G(ij)</span>
<a name="l00234"></a>00234 <span class="comment"> *</span>
<a name="l00235"></a>00235 <span class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</span>
<a name="l00236"></a>00236 <span class="comment"> * = 0.75 * (ijkl)</span>
<a name="l00237"></a>00237 <span class="comment"> */</span>
<a name="l00238"></a>00238 ij = i_offset(ii)+jj;
<a name="l00239"></a>00239 kl = i_offset(kk)+ll;
<a name="l00240"></a>00240 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00241"></a>00241
<a name="l00242"></a>00242 GBuild<T>::contribution.cont4(ij,kl,val);
<a name="l00243"></a>00243
<a name="l00244"></a>00244 <span class="comment">/*</span>
<a name="l00245"></a>00245 <span class="comment"> * this integral also contributes to K1 and K2 of</span>
<a name="l00246"></a>00246 <span class="comment"> * G(ik)</span>
<a name="l00247"></a>00247 <span class="comment"> *</span>
<a name="l00248"></a>00248 <span class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</span>
<a name="l00249"></a>00249 <span class="comment"> * = -0.5 * (ijkl)</span>
<a name="l00250"></a>00250 <span class="comment"> */</span>
<a name="l00251"></a>00251 ij = ij_offset(ii,kk);
<a name="l00252"></a>00252 kl = ij_offset(jj,ll);
<a name="l00253"></a>00253 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00254"></a>00254
<a name="l00255"></a>00255 GBuild<T>::contribution.cont3(ij,kl,val);
<a name="l00256"></a>00256
<a name="l00257"></a>00257 } <span class="keywordflow">else</span> {
<a name="l00258"></a>00258 <span class="comment">/*</span>
<a name="l00259"></a>00259 <span class="comment"> * This integral contributes to J of G(ij)</span>
<a name="l00260"></a>00260 <span class="comment"> *</span>
<a name="l00261"></a>00261 <span class="comment"> * pkval = (ijkl)</span>
<a name="l00262"></a>00262 <span class="comment"> */</span>
<a name="l00263"></a>00263 ij = i_offset(ii)+jj;
<a name="l00264"></a>00264 kl = i_offset(kk)+ll;
<a name="l00265"></a>00265 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00266"></a>00266
<a name="l00267"></a>00267 GBuild<T>::contribution.cont1(ij,kl,val);
<a name="l00268"></a>00268
<a name="l00269"></a>00269 <span class="comment">/*</span>
<a name="l00270"></a>00270 <span class="comment"> * and to K1 of G(ik)</span>
<a name="l00271"></a>00271 <span class="comment"> *</span>
<a name="l00272"></a>00272 <span class="comment"> * pkval = -0.25 * (ijkl)</span>
<a name="l00273"></a>00273 <span class="comment"> */</span>
<a name="l00274"></a>00274 ij = ij_offset(ii,kk);
<a name="l00275"></a>00275 kl = ij_offset(jj,ll);
<a name="l00276"></a>00276 val = (ij==kl) ? 0.5*pki_int : pki_int;
<a name="l00277"></a>00277
<a name="l00278"></a>00278 GBuild<T>::contribution.cont2(ij,kl,val);
<a name="l00279"></a>00279
<a name="l00280"></a>00280 <span class="keywordflow">if</span> ((ii != jj) && (kk != ll)) {
<a name="l00281"></a>00281 <span class="comment">/*</span>
<a name="l00282"></a>00282 <span class="comment"> * if i!=j and k!=l, then this integral also</span>
<a name="l00283"></a>00283 <span class="comment"> * contributes to K2 of G(il)</span>
<a name="l00284"></a>00284 <span class="comment"> *</span>
<a name="l00285"></a>00285 <span class="comment"> * pkval = -0.25 * (ijkl)</span>
<a name="l00286"></a>00286 <span class="comment"> *</span>
<a name="l00287"></a>00287 <span class="comment"> * note: if we get here, then ik can't equal jl,</span>
<a name="l00288"></a>00288 <span class="comment"> * so pkval wasn't multiplied by 0.5 above.</span>
<a name="l00289"></a>00289 <span class="comment"> */</span>
<a name="l00290"></a>00290 ij = ij_offset(ii,ll);
<a name="l00291"></a>00291 kl = ij_offset(kk,jj);
<a name="l00292"></a>00292
<a name="l00293"></a>00293 GBuild<T>::contribution.cont2(ij,kl,val);
<a name="l00294"></a>00294 }
<a name="l00295"></a>00295 }
<a name="l00296"></a>00296 } <span class="keywordflow">else</span> { <span class="comment">// !e_any</span>
<a name="l00297"></a>00297 <span class="keywordflow">if</span> (jj == kk) {
<a name="l00298"></a>00298 <span class="comment">/*</span>
<a name="l00299"></a>00299 <span class="comment"> * if j=k, then this integral contributes</span>
<a name="l00300"></a>00300 <span class="comment"> * to J and K1 of G(ij)</span>
<a name="l00301"></a>00301 <span class="comment"> *</span>
<a name="l00302"></a>00302 <span class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</span>
<a name="l00303"></a>00303 <span class="comment"> * = 0.75 * (ijkl)</span>
<a name="l00304"></a>00304 <span class="comment"> */</span>
<a name="l00305"></a>00305 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
<a name="l00306"></a>00306
<a name="l00307"></a>00307 <span class="comment">/*</span>
<a name="l00308"></a>00308 <span class="comment"> * this integral also contributes to K1 and K2 of</span>
<a name="l00309"></a>00309 <span class="comment"> * G(il)</span>
<a name="l00310"></a>00310 <span class="comment"> *</span>
<a name="l00311"></a>00311 <span class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</span>
<a name="l00312"></a>00312 <span class="comment"> * = -0.5 * (ijkl)</span>
<a name="l00313"></a>00313 <span class="comment"> */</span>
<a name="l00314"></a>00314 GBuild<T>::contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
<a name="l00315"></a>00315
<a name="l00316"></a>00316 } <span class="keywordflow">else</span> <span class="keywordflow">if</span> (ii == kk || jj == ll) {
<a name="l00317"></a>00317 <span class="comment">/*</span>
<a name="l00318"></a>00318 <span class="comment"> * if i=k or j=l, then this integral contributes</span>
<a name="l00319"></a>00319 <span class="comment"> * to J and K2 of G(ij)</span>
<a name="l00320"></a>00320 <span class="comment"> *</span>
<a name="l00321"></a>00321 <span class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</span>
<a name="l00322"></a>00322 <span class="comment"> * = 0.75 * (ijkl)</span>
<a name="l00323"></a>00323 <span class="comment"> */</span>
<a name="l00324"></a>00324 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
<a name="l00325"></a>00325
<a name="l00326"></a>00326 <span class="comment">/*</span>
<a name="l00327"></a>00327 <span class="comment"> * this integral also contributes to K1 and K2 of</span>
<a name="l00328"></a>00328 <span class="comment"> * G(ik)</span>
<a name="l00329"></a>00329 <span class="comment"> *</span>
<a name="l00330"></a>00330 <span class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</span>
<a name="l00331"></a>00331 <span class="comment"> * = -0.5 * (ijkl)</span>
<a name="l00332"></a>00332 <span class="comment"> */</span>
<a name="l00333"></a>00333 GBuild<T>::contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
<a name="l00334"></a>00334
<a name="l00335"></a>00335 } <span class="keywordflow">else</span> {
<a name="l00336"></a>00336 <span class="comment">/*</span>
<a name="l00337"></a>00337 <span class="comment"> * This integral contributes to J of G(ij)</span>
<a name="l00338"></a>00338 <span class="comment"> *</span>
<a name="l00339"></a>00339 <span class="comment"> * pkval = (ijkl)</span>
<a name="l00340"></a>00340 <span class="comment"> */</span>
<a name="l00341"></a>00341 GBuild<T>::contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
<a name="l00342"></a>00342
<a name="l00343"></a>00343 <span class="comment">/*</span>
<a name="l00344"></a>00344 <span class="comment"> * and to K1 of G(ik)</span>
<a name="l00345"></a>00345 <span class="comment"> *</span>
<a name="l00346"></a>00346 <span class="comment"> * pkval = -0.25 * (ijkl)</span>
<a name="l00347"></a>00347 <span class="comment"> */</span>
<a name="l00348"></a>00348 GBuild<T>::contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
<a name="l00349"></a>00349
<a name="l00350"></a>00350 <span class="comment">/*</span>
<a name="l00351"></a>00351 <span class="comment"> * and to K2 of G(il)</span>
<a name="l00352"></a>00352 <span class="comment"> *</span>
<a name="l00353"></a>00353 <span class="comment"> * pkval = -0.25 * (ijkl)</span>
<a name="l00354"></a>00354 <span class="comment"> */</span>
<a name="l00355"></a>00355 GBuild<T>::contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
<a name="l00356"></a>00356 }
<a name="l00357"></a>00357 }
<a name="l00358"></a>00358 }
<a name="l00359"></a>00359 }
<a name="l00360"></a>00360 }
<a name="l00361"></a>00361 }
<a name="l00362"></a>00362
<a name="l00363"></a>00363 tnint += (double) ni*nj*nk*nl;
<a name="l00364"></a>00364 }
<a name="l00365"></a>00365 }
<a name="l00366"></a>00366 }
<a name="l00367"></a>00367 }
<a name="l00368"></a>00368 }
<a name="l00369"></a>00369 };
<a name="l00370"></a>00370
<a name="l00371"></a>00371 }
<a name="l00372"></a>00372
<a name="l00373"></a>00373 <span class="preprocessor">#endif</span>
<a name="l00374"></a>00374 <span class="preprocessor"></span>
<a name="l00375"></a>00375 <span class="comment">// Local Variables:</span>
<a name="l00376"></a>00376 <span class="comment">// mode: c++</span>
<a name="l00377"></a>00377 <span class="comment">// c-file-style: "ETS"</span>
<a name="l00378"></a>00378 <span class="comment">// End:</span>
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1166
