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00028 #ifndef _chemistry_qc_scf_lgbuild_h
00029 #define _chemistry_qc_scf_lgbuild_h
00030
00031 #ifdef __GNUC__
00032 #pragma interface
00033 #endif
00034
00035 #undef SCF_CHECK_INTS
00036 #undef SCF_CHECK_BOUNDS
00037 #undef SCF_DONT_USE_BOUNDS
00038
00039 #include <chemistry/qc/scf/gbuild.h>
00040
00041 namespace sc {
00042
00043 template<class T>
00044 class LocalGBuild : public GBuild<T> {
00045 public:
00046 double tnint;
00047
00048 protected:
00049 MessageGrp *grp_;
00050 TwoBodyInt *tbi_;
00051 GaussianBasisSet *gbs_;
00052 PetiteList *rpl_;
00053
00054 signed char *pmax;
00055 int threadno_;
00056 int nthread_;
00057 double accuracy_;
00058
00059 public:
00060 LocalGBuild(T& t, const Ref<TwoBodyInt>& tbi, const Ref<PetiteList>& rpl,
00061 const Ref<GaussianBasisSet>& bs, const Ref<MessageGrp>& g,
00062 signed char *pm, double acc, int nt=1, int tn=0) :
00063 GBuild<T>(t),
00064 pmax(pm), nthread_(nt), threadno_(tn), accuracy_(acc)
00065 {
00066 grp_ = g.pointer();
00067 tbi_ = tbi.pointer();
00068 rpl_ = rpl.pointer();
00069 gbs_ = bs.pointer();
00070 }
00071 ~LocalGBuild() {}
00072
00073 void run() {
00074 int tol = (int) (log(accuracy_)/log(2.0));
00075 int me=grp_->me();
00076 int nproc = grp_->n();
00077
00078
00079 GaussianBasisSet& gbs = *gbs_;
00080 PetiteList& pl = *rpl_;
00081 TwoBodyInt& tbi = *tbi_;
00082
00083 tbi.set_redundant(0);
00084 const double *intbuf = tbi.buffer();
00085
00086 tnint=0;
00087 sc_int_least64_t threadind=0;
00088 sc_int_least64_t ijklind=0;
00089
00090 for (int i=0; i < gbs.nshell(); i++) {
00091 if (!pl.in_p1(i))
00092 continue;
00093
00094 int fi=gbs.shell_to_function(i);
00095 int ni=gbs(i).nfunction();
00096
00097 for (int j=0; j <= i; j++) {
00098 int oij = i_offset(i)+j;
00099
00100 if (!pl.in_p2(oij))
00101 continue;
00102
00103 int fj=gbs.shell_to_function(j);
00104 int nj=gbs(j).nfunction();
00105 int pmaxij = pmax[oij];
00106
00107 for (int k=0; k <= i; k++, ijklind++) {
00108 if (ijklind%nproc != me)
00109 continue;
00110
00111 threadind++;
00112 if (threadind % nthread_ != threadno_)
00113 continue;
00114
00115 int fk=gbs.shell_to_function(k);
00116 int nk=gbs(k).nfunction();
00117
00118 int pmaxijk=pmaxij, ptmp;
00119 if ((ptmp=pmax[i_offset(i)+k]-1) > pmaxijk) pmaxijk=ptmp;
00120 if ((ptmp=pmax[ij_offset(j,k)]-1) > pmaxijk) pmaxijk=ptmp;
00121
00122 int okl = i_offset(k);
00123 for (int l=0; l <= (k==i?j:k); l++,okl++) {
00124 int pmaxijkl = pmaxijk;
00125 if ((ptmp=pmax[okl]) > pmaxijkl) pmaxijkl=ptmp;
00126 if ((ptmp=pmax[i_offset(i)+l]-1) > pmaxijkl) pmaxijkl=ptmp;
00127 if ((ptmp=pmax[ij_offset(j,l)]-1) > pmaxijkl) pmaxijkl=ptmp;
00128
00129 int qijkl = pl.in_p4(oij,okl,i,j,k,l);
00130 if (!qijkl)
00131 continue;
00132
00133 #ifdef SCF_CHECK_BOUNDS
00134 double intbound = pow(2.0,double(tbi.log2_shell_bound(i,j,k,l)));
00135 double pbound = pow(2.0,double(pmaxijkl));
00136 intbound *= qijkl;
00137 GBuild<T>::contribution.set_bound(intbound, pbound);
00138 #else
00139 # ifndef SCF_DONT_USE_BOUNDS
00140 if (tbi.log2_shell_bound(i,j,k,l)+pmaxijkl < tol)
00141 continue;
00142 # endif
00143 #endif
00144
00145
00146 tbi.compute_shell(i,j,k,l);
00147
00148
00149 int e12 = (i==j);
00150 int e34 = (k==l);
00151 int e13e24 = (i==k) && (j==l);
00152 int e_any = e12||e34||e13e24;
00153
00154 int fl=gbs.shell_to_function(l);
00155 int nl=gbs(l).nfunction();
00156
00157 int ii,jj,kk,ll;
00158 int I,J,K,L;
00159 int index=0;
00160
00161 for (I=0, ii=fi; I < ni; I++, ii++) {
00162 for (J=0, jj=fj; J <= (e12 ? I : nj-1); J++, jj++) {
00163 for (K=0, kk=fk; K <= (e13e24 ? I : nk-1); K++, kk++) {
00164 int lend = (e34 ? ((e13e24)&&(K==I) ? J : K)
00165 : ((e13e24)&&(K==I)) ? J : nl-1);
00166
00167 for (L=0, ll=fl; L <= lend; L++, ll++, index++) {
00168
00169 double pki_int = intbuf[index];
00170
00171 if ((pki_int>0?pki_int:-pki_int) < 1.0e-15)
00172 continue;
00173
00174 #ifdef SCF_CHECK_INTS
00175 if (isnan(pki_int))
00176 abort();
00177 #endif
00178
00179 if (qijkl > 1)
00180 pki_int *= qijkl;
00181
00182 if (e_any) {
00183 int ij,kl;
00184 double val;
00185
00186 if (jj == kk) {
00187
00188
00189
00190
00191
00192
00193 if (ii == jj || kk == ll) {
00194 ij = i_offset(ii)+jj;
00195 kl = i_offset(kk)+ll;
00196 val = (ij==kl) ? 0.5*pki_int : pki_int;
00197
00198 GBuild<T>::contribution.cont5(ij,kl,val);
00199
00200 } else {
00201
00202
00203
00204
00205
00206
00207
00208 ij = i_offset(ii)+jj;
00209 kl = i_offset(kk)+ll;
00210 val = (ij==kl) ? 0.5*pki_int : pki_int;
00211
00212 GBuild<T>::contribution.cont4(ij,kl,val);
00213
00214
00215
00216
00217
00218
00219
00220
00221 ij = ij_offset(ii,ll);
00222 kl = ij_offset(kk,jj);
00223 val = (ij==kl) ? 0.5*pki_int : pki_int;
00224
00225 GBuild<T>::contribution.cont3(ij,kl,val);
00226 }
00227 } else if (ii == kk || jj == ll) {
00228
00229
00230
00231
00232
00233
00234
00235 ij = i_offset(ii)+jj;
00236 kl = i_offset(kk)+ll;
00237 val = (ij==kl) ? 0.5*pki_int : pki_int;
00238
00239 GBuild<T>::contribution.cont4(ij,kl,val);
00240
00241
00242
00243
00244
00245
00246
00247
00248 ij = ij_offset(ii,kk);
00249 kl = ij_offset(jj,ll);
00250 val = (ij==kl) ? 0.5*pki_int : pki_int;
00251
00252 GBuild<T>::contribution.cont3(ij,kl,val);
00253
00254 } else {
00255
00256
00257
00258
00259
00260 ij = i_offset(ii)+jj;
00261 kl = i_offset(kk)+ll;
00262 val = (ij==kl) ? 0.5*pki_int : pki_int;
00263
00264 GBuild<T>::contribution.cont1(ij,kl,val);
00265
00266
00267
00268
00269
00270
00271 ij = ij_offset(ii,kk);
00272 kl = ij_offset(jj,ll);
00273 val = (ij==kl) ? 0.5*pki_int : pki_int;
00274
00275 GBuild<T>::contribution.cont2(ij,kl,val);
00276
00277 if ((ii != jj) && (kk != ll)) {
00278
00279
00280
00281
00282
00283
00284
00285
00286
00287 ij = ij_offset(ii,ll);
00288 kl = ij_offset(kk,jj);
00289
00290 GBuild<T>::contribution.cont2(ij,kl,val);
00291 }
00292 }
00293 } else {
00294 if (jj == kk) {
00295
00296
00297
00298
00299
00300
00301
00302 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00303
00304
00305
00306
00307
00308
00309
00310
00311 GBuild<T>::contribution.cont3(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00312
00313 } else if (ii == kk || jj == ll) {
00314
00315
00316
00317
00318
00319
00320
00321 GBuild<T>::contribution.cont4(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00322
00323
00324
00325
00326
00327
00328
00329
00330 GBuild<T>::contribution.cont3(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00331
00332 } else {
00333
00334
00335
00336
00337
00338 GBuild<T>::contribution.cont1(i_offset(ii)+jj,i_offset(kk)+ll,pki_int);
00339
00340
00341
00342
00343
00344
00345 GBuild<T>::contribution.cont2(ij_offset(ii,kk),ij_offset(jj,ll),pki_int);
00346
00347
00348
00349
00350
00351
00352 GBuild<T>::contribution.cont2(ij_offset(ii,ll),ij_offset(kk,jj),pki_int);
00353 }
00354 }
00355 }
00356 }
00357 }
00358 }
00359
00360 tnint += (double) ni*nj*nk*nl;
00361 }
00362 }
00363 }
00364 }
00365 }
00366 };
00367
00368 }
00369
00370 #endif
00371
00372
00373
00374
00375