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<hr><h1>lbgbuild.h</h1><div class="fragment"><pre>00001 <font class="comment">//</font>
00002 <font class="comment">// lbgbuild.h --- definitino of the load-balanced local G matrix 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_lbgbuild_h</font>
00029 <font class="preprocessor"></font><font class="preprocessor">#define _chemistry_qc_scf_lbgbuild_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 <chemistry/qc/scf/gbuild.h></font>
00036
00037 <font class="keyword">namespace </font>sc {
00038
00039 template<class T>
00040 <font class="keyword">class </font>LocalLBGBuild : <font class="keyword">public</font> GBuild<T> {
00041 <font class="keyword">protected</font>:
00042 Ref<MessageGrp> grp_;
00043 Ref<TwoBodyInt> tbi_;
00044 Ref<Integral> integral_;
00045 Ref<GaussianBasisSet> gbs_;
00046 <font class="keywordtype">signed</font> <font class="keywordtype">char</font> *pmax;
00047
00048 <font class="keyword">public</font>:
00049 LocalLBGBuild(T& t, <font class="keyword">const</font> Ref<TwoBodyInt>& tbi, <font class="keyword">const</font> Ref<Integral>& ints,
00050 <font class="keyword">const</font> Ref<GaussianBasisSet>& bs, <font class="keyword">const</font> Ref<MessageGrp>& g,
00051 <font class="keywordtype">signed</font> <font class="keywordtype">char</font> *pm) :
00052 GBuild<T>(t), grp_(g), tbi_(tbi), integral_(ints), gbs_(bs), pmax(pm) {}
00053 ~LocalLBGBuild()<font class="keyword"> </font>{}
00054
00055 <font class="keywordtype">void</font> build_gmat(<font class="keywordtype">double</font> accuracy)<font class="keyword"> </font>{
00056 tim_enter(<font class="stringliteral">"ao_gmat"</font>);
00057 tim_set_default(<font class="stringliteral">"quartet"</font>);
00058
00059 <font class="keywordtype">double</font> tnint=0;
00060 <font class="keywordtype">int</font> tol = (<font class="keywordtype">int</font>) (log(accuracy)/log(2.0));
00061 <font class="keywordtype">int</font> me=grp_->me();
00062 <font class="keywordtype">int</font> nproc = grp_->n();
00063
00064 Ref<PetiteList> rpl = integral_->petite_list();
00065
00066 <font class="comment">// grab references for speed</font>
00067 GaussianBasisSet& gbs = *gbs_.pointer();
00068 PetiteList& pl = *rpl.pointer();
00069 TwoBodyInt& tbi = *tbi_.pointer();
00070
00071 tbi.set_redundant(0);
00072 <font class="keyword">const</font> <font class="keywordtype">double</font> *intbuf = tbi.buffer();
00073
00074 <font class="keywordtype">int</font> inds[4];
00075
00076 <font class="comment">// node zero passes out indices</font>
00077 <font class="keywordflow">if</font> (me==0) {
00078 <font class="keywordtype">int</font> i;
00079 <font class="keywordflow">for</font> (i=0; i < gbs.nshell(); i++) {
00080 <font class="keywordflow">if</font> (!pl.in_p1(i))
00081 <font class="keywordflow">continue</font>;
00082
00083 inds[0]=i;
00084
00085 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> j=0; j <= i; j++) {
00086 <font class="keywordtype">int</font> oij = i_offset(i)+j;
00087
00088 <font class="keywordflow">if</font> (!pl.in_p2(oij))
00089 <font class="keywordflow">continue</font>;
00090
00091 inds[1]=j;
00092
00093 tim_enter_default();
00094 <font class="keywordtype">int</font> from;
00095 grp_->recvt(2323, &from, 1);
00096 grp_->sendt(from, 3232, inds, 4);
00097 tim_exit_default();
00098 }
00099 }
00100
00101 <font class="comment">// now clean up</font>
00102 inds[0] = inds[1] = inds[2] = inds[3] = -1;
00103
00104 <font class="keywordflow">for</font> (i=1; i < nproc; i++) {
00105 <font class="keywordtype">int</font> from;
00106 grp_->recvt(2323, &from, 1);
00107 grp_->sendt(from, 3232, inds, 4);
00108 }
00109 }
00110
00111 <font class="comment">// all other nodes do the work</font>
00112 <font class="keywordflow">else</font> {
00113 <font class="keywordflow">do</font> {
00114 grp_->sendt(0, 2323, &me, 1);
00115 grp_->recvt(3232, inds, 4);
00116
00117 <font class="keywordtype">int</font> i=inds[0];
00118 <font class="keywordtype">int</font> j=inds[1];
00119
00120 <font class="keywordflow">if</font> (i < 0)
00121 <font class="keywordflow">break</font>;
00122
00123 <font class="keywordtype">int</font> fi=gbs.shell_to_function(i);
00124 <font class="keywordtype">int</font> ni=gbs(i).nfunction();
00125
00126 <font class="keywordtype">int</font> oij = i_offset(i)+j;
00127
00128 <font class="keywordtype">int</font> fj=gbs.shell_to_function(j);
00129 <font class="keywordtype">int</font> nj=gbs(j).nfunction();
00130 <font class="keywordtype">int</font> pmaxij = pmax[oij];
00131
00132 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> k=0; k <= i; k++) {
00133 <font class="keywordtype">int</font> fk=gbs.shell_to_function(k);
00134 <font class="keywordtype">int</font> nk=gbs(k).nfunction();
00135
00136 <font class="keywordtype">int</font> pmaxijk=pmaxij, ptmp;
00137 <font class="keywordflow">if</font> ((ptmp=pmax[i_offset(i)+k]-2) > pmaxijk) pmaxijk=ptmp;
00138 <font class="keywordflow">if</font> ((ptmp=pmax[ij_offset(j,k)]-2) > pmaxijk) pmaxijk=ptmp;
00139
00140 <font class="keywordtype">int</font> okl = i_offset(k);
00141 <font class="keywordflow">for</font> (<font class="keywordtype">int</font> l=0; l <= (k==i?j:k); l++,okl++) {
00142
00143 <font class="keywordtype">int</font> pmaxijkl = pmaxijk;
00144 <font class="keywordflow">if</font> ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
00145 <font class="keywordflow">if</font> ((ptmp=pmax[i_offset(i)+l]-2) > pmaxijkl) pmaxijkl=ptmp;
00146 <font class="keywordflow">if</font> ((ptmp=pmax[ij_offset(j,l)]-2) > pmaxijkl) pmaxijkl=ptmp;
00147
00148
00149 <font class="keywordflow">if</font> (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
00150 <font class="keywordflow">continue</font>;
00151
00152 <font class="keywordtype">int</font> qijkl = pl.in_p4(oij,okl,i,j,k,l);
00153 <font class="keywordflow">if</font> (!qijkl)
00154 <font class="keywordflow">continue</font>;
00155
00156 tim_enter_default();
00157 tbi.compute_shell(i,j,k,l);
00158 tim_exit_default();
00159
00160 <font class="keywordtype">int</font> e12 = (i==j);
00161 <font class="keywordtype">int</font> e34 = (k==l);
00162 <font class="keywordtype">int</font> e13e24 = (i==k) && (j==l);
00163 <font class="keywordtype">int</font> e_any = e12||e34||e13e24;
00164
00165 <font class="keywordtype">int</font> fl=gbs.shell_to_function(l);
00166 <font class="keywordtype">int</font> nl=gbs(l).nfunction();
00167
00168 <font class="keywordtype">int</font> ii,jj,kk,ll;
00169 <font class="keywordtype">int</font> I,J,K,L;
00170 <font class="keywordtype">int</font> index=0;
00171
00172 <font class="keywordflow">for</font> (I=0, ii=fi; I < ni; I++, ii++) {
00173 <font class="keywordflow">for</font> (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
00174 <font class="keywordflow">for</font> (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
00175
00176 <font class="keywordtype">int</font> lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
00177 : ((e13e24)&&(K==I)) ? J : nl-1);
00178 <font class="keywordflow">for</font> (L=0, ll=fl; L <= lend; L++, ll++, index++) {
00179 <font class="keywordtype">double</font> pki_int = intbuf[index];
00180
00181 <font class="keywordflow">if</font> ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
00182 <font class="keywordflow">continue</font>;
00183
00184 <font class="keywordflow">if</font> (qijkl > 1)
00185 pki_int *= qijkl;
00186
00187 <font class="keywordflow">if</font> (e_any) {
00188 <font class="keywordtype">int</font> ij,kl;
00189 <font class="keywordtype">double</font> val;
00190
00191 <font class="keywordflow">if</font> (jj == kk) {
00192 <font class="comment">/*</font>
00193 <font class="comment"> * if i=j=k or j=k=l, then this integral contributes</font>
00194 <font class="comment"> * to J, K1, and K2 of G(ij), so</font>
00195 <font class="comment"> * pkval = (ijkl) - 0.25 * ((ikjl)-(ilkj))</font>
00196 <font class="comment"> * = 0.5 * (ijkl)</font>
00197 <font class="comment"> */</font>
00198 <font class="keywordflow">if</font> (ii == jj || kk == ll) {
00199 ij = i_offset(ii)+jj;
00200 kl = i_offset(kk)+ll;
00201 val = (ij==kl) ? 0.5*pki_int : pki_int;
00202
00203 contribution.cont5(ij,kl,val);
00204
00205 } <font class="keywordflow">else</font> {
00206 <font class="comment">/*</font>
00207 <font class="comment"> * if j=k, then this integral contributes</font>
00208 <font class="comment"> * to J and K1 of G(ij)</font>
00209 <font class="comment"> *</font>
00210 <font class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</font>
00211 <font class="comment"> * = 0.75 * (ijkl)</font>
00212 <font class="comment"> */</font>
00213 ij = i_offset(ii)+jj;
00214 kl = i_offset(kk)+ll;
00215 val = (ij==kl) ? 0.5*pki_int : pki_int;
00216
00217 contribution.cont4(ij,kl,val);
00218
00219 <font class="comment">/*</font>
00220 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00221 <font class="comment"> * G(il)</font>
00222 <font class="comment"> *</font>
00223 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</font>
00224 <font class="comment"> * = -0.5 * (ijkl)</font>
00225 <font class="comment"> */</font>
00226 ij = ij_offset(ii,ll);
00227 kl = ij_offset(kk,jj);
00228 val = (ij==kl) ? 0.5*pki_int : pki_int;
00229
00230 contribution.cont3(ij,kl,val);
00231 }
00232 } <font class="keywordflow">else</font> <font class="keywordflow">if</font> (ii == kk || jj == ll) {
00233 <font class="comment">/*</font>
00234 <font class="comment"> * if i=k or j=l, then this integral contributes</font>
00235 <font class="comment"> * to J and K2 of G(ij)</font>
00236 <font class="comment"> *</font>
00237 <font class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</font>
00238 <font class="comment"> * = 0.75 * (ijkl)</font>
00239 <font class="comment"> */</font>
00240 ij = i_offset(ii)+jj;
00241 kl = i_offset(kk)+ll;
00242 val = (ij==kl) ? 0.5*pki_int : pki_int;
00243
00244 contribution.cont4(ij,kl,val);
00245
00246 <font class="comment">/*</font>
00247 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00248 <font class="comment"> * G(ik)</font>
00249 <font class="comment"> *</font>
00250 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</font>
00251 <font class="comment"> * = -0.5 * (ijkl)</font>
00252 <font class="comment"> */</font>
00253 ij = ij_offset(ii,kk);
00254 kl = ij_offset(jj,ll);
00255 val = (ij==kl) ? 0.5*pki_int : pki_int;
00256
00257 contribution.cont3(ij,kl,val);
00258
00259 } <font class="keywordflow">else</font> {
00260 <font class="comment">/*</font>
00261 <font class="comment"> * This integral contributes to J of G(ij)</font>
00262 <font class="comment"> *</font>
00263 <font class="comment"> * pkval = (ijkl)</font>
00264 <font class="comment"> */</font>
00265 ij = i_offset(ii)+jj;
00266 kl = i_offset(kk)+ll;
00267 val = (ij==kl) ? 0.5*pki_int : pki_int;
00268
00269 contribution.cont1(ij,kl,val);
00270
00271 <font class="comment">/*</font>
00272 <font class="comment"> * and to K1 of G(ik)</font>
00273 <font class="comment"> *</font>
00274 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00275 <font class="comment"> */</font>
00276 ij = ij_offset(ii,kk);
00277 kl = ij_offset(jj,ll);
00278 val = (ij==kl) ? 0.5*pki_int : pki_int;
00279
00280 contribution.cont2(ij,kl,val);
00281
00282 <font class="keywordflow">if</font> ((ii != jj) && (kk != ll)) {
00283 <font class="comment">/*</font>
00284 <font class="comment"> * if i!=j and k!=l, then this integral also</font>
00285 <font class="comment"> * contributes to K2 of G(il)</font>
00286 <font class="comment"> *</font>
00287 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00288 <font class="comment"> *</font>
00289 <font class="comment"> * note: if we get here, then ik can't equal jl,</font>
00290 <font class="comment"> * so pkval wasn't multiplied by 0.5 above.</font>
00291 <font class="comment"> */</font>
00292 ij = ij_offset(ii,ll);
00293 kl = ij_offset(kk,jj);
00294
00295 contribution.cont2(ij,kl,val);
00296 }
00297 }
00298 } <font class="keywordflow">else</font> { <font class="comment">// !e_any</font>
00299 <font class="keywordflow">if</font> (jj == kk) {
00300 <font class="comment">/*</font>
00301 <font class="comment"> * if j=k, then this integral contributes</font>
00302 <font class="comment"> * to J and K1 of G(ij)</font>
00303 <font class="comment"> *</font>
00304 <font class="comment"> * pkval = (ijkl) - 0.25 * (ikjl)</font>
00305 <font class="comment"> * = 0.75 * (ijkl)</font>
00306 <font class="comment"> */</font>
00307 contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00308
00309 <font class="comment">/*</font>
00310 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00311 <font class="comment"> * G(il)</font>
00312 <font class="comment"> *</font>
00313 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ikjl))</font>
00314 <font class="comment"> * = -0.5 * (ijkl)</font>
00315 <font class="comment"> */</font>
00316 contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00317
00318 } <font class="keywordflow">else</font> <font class="keywordflow">if</font> (ii == kk || jj == ll) {
00319 <font class="comment">/*</font>
00320 <font class="comment"> * if i=k or j=l, then this integral contributes</font>
00321 <font class="comment"> * to J and K2 of G(ij)</font>
00322 <font class="comment"> *</font>
00323 <font class="comment"> * pkval = (ijkl) - 0.25 * (ilkj)</font>
00324 <font class="comment"> * = 0.75 * (ijkl)</font>
00325 <font class="comment"> */</font>
00326 contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00327
00328 <font class="comment">/*</font>
00329 <font class="comment"> * this integral also contributes to K1 and K2 of</font>
00330 <font class="comment"> * G(ik)</font>
00331 <font class="comment"> *</font>
00332 <font class="comment"> * pkval = -0.25 * ((ijkl)+(ilkj))</font>
00333 <font class="comment"> * = -0.5 * (ijkl)</font>
00334 <font class="comment"> */</font>
00335 contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00336
00337 } <font class="keywordflow">else</font> {
00338 <font class="comment">/*</font>
00339 <font class="comment"> * This integral contributes to J of G(ij)</font>
00340 <font class="comment"> *</font>
00341 <font class="comment"> * pkval = (ijkl)</font>
00342 <font class="comment"> */</font>
00343 contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00344
00345 <font class="comment">/*</font>
00346 <font class="comment"> * and to K1 of G(ik)</font>
00347 <font class="comment"> *</font>
00348 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00349 <font class="comment"> */</font>
00350 contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00351
00352 <font class="comment">/*</font>
00353 <font class="comment"> * and to K2 of G(il)</font>
00354 <font class="comment"> *</font>
00355 <font class="comment"> * pkval = -0.25 * (ijkl)</font>
00356 <font class="comment"> */</font>
00357 contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00358 }
00359 }
00360 }
00361 }
00362 }
00363 }
00364
00365 tnint += (<font class="keywordtype">double</font>) ni*nj*nk*nl;
00366 }
00367 }
00368 } <font class="keywordflow">while</font> (inds[0] > -1);
00369 }
00370
00371 grp_->sum(&tnint, 1, 0, 0);
00372 ExEnv::out0() << indent << scprintf(<font class="stringliteral">"%20.0f integrals\n"</font>, tnint);
00373
00374 tim_exit(<font class="stringliteral">"ao_gmat"</font>);
00375 }
00376
00377 };
00378
00379 }
00380
00381 <font class="preprocessor">#endif</font>
00382 <font class="preprocessor"></font>
00383 <font class="comment">// Local Variables:</font>
00384 <font class="comment">// mode: c++</font>
00385 <font class="comment">// c-file-style: "ETS"</font>
00386 <font class="comment">// End:</font>
</div></pre><hr>
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