forked from lijiext/lammps
Whitespace tweak
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Stan Moore
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b97cd78e80
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a221f13308
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@ -582,81 +582,81 @@ void SNAKokkos<DeviceType>::compute_yi(int iter,
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int itriple;
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for(int elem1 = 0; elem1 < nelements; elem1++)
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for (int elem2 = 0; elem2 < nelements; elem2++) {
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for (int elem2 = 0; elem2 < nelements; elem2++) {
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double ztmp_r = 0.0;
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double ztmp_i = 0.0;
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double ztmp_r = 0.0;
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double ztmp_i = 0.0;
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int jju1 = elem1 * idxu_max + idxu_block[j1] + (j1 + 1) * mb1min;
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int jju2 = elem2 * idxu_max + idxu_block[j2] + (j2 + 1) * mb2max;
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int icgb = mb1min * (j2 + 1) + mb2max;
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for (int ib = 0; ib < nb; ib++) {
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int jju1 = elem1 * idxu_max + idxu_block[j1] + (j1 + 1) * mb1min;
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int jju2 = elem2 * idxu_max + idxu_block[j2] + (j2 + 1) * mb2max;
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int icgb = mb1min * (j2 + 1) + mb2max;
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for (int ib = 0; ib < nb; ib++) {
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double suma1_r = 0.0;
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double suma1_i = 0.0;
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double suma1_r = 0.0;
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double suma1_i = 0.0;
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int ma1 = ma1min;
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int ma2 = ma2max;
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int icga = ma1min * (j2 + 1) + ma2max;
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int ma1 = ma1min;
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int ma2 = ma2max;
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int icga = ma1min * (j2 + 1) + ma2max;
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for (int ia = 0; ia < na; ia++) {
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suma1_r += cgblock[icga] * (ulisttot(jju1 + ma1, iatom).re *
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ulisttot(jju2 + ma2, iatom).re -
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ulisttot(jju1 + ma1, iatom).im *
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ulisttot(jju2 + ma2, iatom).im);
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suma1_i += cgblock[icga] * (ulisttot(jju1 + ma1, iatom).re *
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ulisttot(jju2 + ma2, iatom).im +
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ulisttot(jju1 + ma1, iatom).im *
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ulisttot(jju2 + ma2, iatom).re);
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ma1++;
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ma2--;
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icga += j2;
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} // end loop over ia
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for (int ia = 0; ia < na; ia++) {
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suma1_r += cgblock[icga] * (ulisttot(jju1 + ma1, iatom).re *
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ulisttot(jju2 + ma2, iatom).re -
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ulisttot(jju1 + ma1, iatom).im *
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ulisttot(jju2 + ma2, iatom).im);
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suma1_i += cgblock[icga] * (ulisttot(jju1 + ma1, iatom).re *
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ulisttot(jju2 + ma2, iatom).im +
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ulisttot(jju1 + ma1, iatom).im *
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ulisttot(jju2 + ma2, iatom).re);
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ma1++;
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ma2--;
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icga += j2;
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} // end loop over ia
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ztmp_r += cgblock[icgb] * suma1_r;
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ztmp_i += cgblock[icgb] * suma1_i;
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jju1 += j1 + 1;
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jju2 -= j2 + 1;
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icgb += j2;
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} // end loop over ib
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ztmp_r += cgblock[icgb] * suma1_r;
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ztmp_i += cgblock[icgb] * suma1_i;
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jju1 += j1 + 1;
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jju2 -= j2 + 1;
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icgb += j2;
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} // end loop over ib
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if (bnorm_flag) {
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ztmp_i /= j + 1;
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ztmp_r /= j + 1;
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}
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// apply to z(j1,j2,j,ma,mb) to unique element of y(j)
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// find right y_list[jju] and beta(iatom,jjb) entries
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// multiply and divide by j+1 factors
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// account for multiplicity of 1, 2, or 3
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// pick out right beta value
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for (int elem3 = 0; elem3 < nelements; elem3++) {
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const int jjuy = elem3 * idxu_max + jju;
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if (j >= j1) {
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const int jjb = idxb_block(j1, j2, j);
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itriple = ((elem1 * nelements + elem2) * nelements + elem3) * idxb_max + jjb;
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if (j1 == j) {
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if (j2 == j) betaj = 3 * beta(itriple, iatom);
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else betaj = 2 * beta(itriple, iatom);
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} else betaj = beta(itriple, iatom);
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} else if (j >= j2) {
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const int jjb = idxb_block(j, j2, j1);
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itriple = ((elem3 * nelements + elem2) * nelements + elem1) * idxb_max + jjb;
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if (j2 == j) betaj = 2 * beta(itriple, iatom);
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else betaj = beta(itriple, iatom);
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} else {
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const int jjb = idxb_block(j2, j, j1);
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itriple = ((elem2 * nelements + elem3) * nelements + elem1) * idxb_max + jjb;
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betaj = beta(itriple, iatom);
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if (bnorm_flag) {
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ztmp_i /= j + 1;
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ztmp_r /= j + 1;
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}
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if (!bnorm_flag && j1 > j)
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betaj *= (j1 + 1) / (j + 1.0);
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// apply to z(j1,j2,j,ma,mb) to unique element of y(j)
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// find right y_list[jju] and beta(iatom,jjb) entries
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// multiply and divide by j+1 factors
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// account for multiplicity of 1, 2, or 3
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Kokkos::atomic_add(&(ylist(jjuy, iatom).re), betaj * ztmp_r);
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Kokkos::atomic_add(&(ylist(jjuy, iatom).im), betaj * ztmp_i);
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}
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// pick out right beta value
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for (int elem3 = 0; elem3 < nelements; elem3++) {
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const int jjuy = elem3 * idxu_max + jju;
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if (j >= j1) {
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const int jjb = idxb_block(j1, j2, j);
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itriple = ((elem1 * nelements + elem2) * nelements + elem3) * idxb_max + jjb;
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if (j1 == j) {
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if (j2 == j) betaj = 3 * beta(itriple, iatom);
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else betaj = 2 * beta(itriple, iatom);
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} else betaj = beta(itriple, iatom);
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} else if (j >= j2) {
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const int jjb = idxb_block(j, j2, j1);
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itriple = ((elem3 * nelements + elem2) * nelements + elem1) * idxb_max + jjb;
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if (j2 == j) betaj = 2 * beta(itriple, iatom);
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else betaj = beta(itriple, iatom);
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} else {
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const int jjb = idxb_block(j2, j, j1);
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itriple = ((elem2 * nelements + elem3) * nelements + elem1) * idxb_max + jjb;
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betaj = beta(itriple, iatom);
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}
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if (!bnorm_flag && j1 > j)
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betaj *= (j1 + 1) / (j + 1.0);
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Kokkos::atomic_add(&(ylist(jjuy, iatom).re), betaj * ztmp_r);
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Kokkos::atomic_add(&(ylist(jjuy, iatom).im), betaj * ztmp_i);
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}
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}
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}
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@ -931,87 +931,87 @@ void SNAKokkos<DeviceType>::compute_bi(const typename Kokkos::TeamPolicy<DeviceT
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int idouble = 0;
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int jalloy = 0;
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for (int elem1 = 0; elem1 < nelements; elem1++)
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for (int elem2 = 0; elem2 < nelements; elem2++) {
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jalloy = idouble*idxz_max;
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for (int elem3 = 0; elem3 < nelements; elem3++) {
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Kokkos::parallel_for(Kokkos::TeamThreadRange(team, idxb_max),
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[&](const int &jjb) {
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//for(int jjb = 0; jjb < idxb_max; jjb++) {
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const int jjballoy = itriple*idxb_max+jjb;
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const int j1 = idxb(jjb, 0);
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const int j2 = idxb(jjb, 1);
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const int j = idxb(jjb, 2);
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for (int elem2 = 0; elem2 < nelements; elem2++) {
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jalloy = idouble*idxz_max;
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for (int elem3 = 0; elem3 < nelements; elem3++) {
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Kokkos::parallel_for(Kokkos::TeamThreadRange(team, idxb_max),
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[&](const int &jjb) {
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//for(int jjb = 0; jjb < idxb_max; jjb++) {
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const int jjballoy = itriple*idxb_max+jjb;
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const int j1 = idxb(jjb, 0);
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const int j2 = idxb(jjb, 1);
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const int j = idxb(jjb, 2);
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int jjz = idxz_block(j1, j2, j);
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int jju = idxu_block[j];
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double sumzu = 0.0;
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double sumzu_temp = 0.0;
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const int bound = (j + 2) / 2;
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Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, (j + 1) * bound),
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[&](const int mbma, double &sum) {
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//for(int mb = 0; 2*mb < j; mb++)
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//for(int ma = 0; ma <= j; ma++) {
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const int ma = mbma % (j + 1);
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const int mb = mbma / (j + 1);
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const int jju_index = elem3 * idxu_max + jju + mb * (j + 1) + ma;
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const int jjz_index = jalloy + jjz + mb * (j + 1) + ma;
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if (2 * mb == j) return;
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sum +=
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ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im;
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}, sumzu_temp); // end loop over ma, mb
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sumzu += sumzu_temp;
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int jjz = idxz_block(j1, j2, j);
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int jju = idxu_block[j];
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double sumzu = 0.0;
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double sumzu_temp = 0.0;
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const int bound = (j + 2) / 2;
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Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, (j + 1) * bound),
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[&](const int mbma, double &sum) {
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//for(int mb = 0; 2*mb < j; mb++)
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//for(int ma = 0; ma <= j; ma++) {
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const int ma = mbma % (j + 1);
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const int mb = mbma / (j + 1);
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const int jju_index = elem3 * idxu_max + jju + mb * (j + 1) + ma;
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const int jjz_index = jalloy + jjz + mb * (j + 1) + ma;
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if (2 * mb == j) return;
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sum +=
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ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im;
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}, sumzu_temp); // end loop over ma, mb
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sumzu += sumzu_temp;
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// For j even, special treatment for middle column
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// For j even, special treatment for middle column
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if (j % 2 == 0) {
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const int mb = j / 2;
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Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, mb),
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[&](const int ma, double &sum) {
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//for(int ma = 0; ma < mb; ma++) {
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const int jju_index =
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elem3 * idxu_max + jju + (mb - 1) * (j + 1) + (j + 1) + ma;
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const int jjz_index =
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jalloy + jjz + (mb - 1) * (j + 1) + (j + 1) + ma;
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sum +=
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ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im;
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}, sumzu_temp); // end loop over ma
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sumzu += sumzu_temp;
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if (j % 2 == 0) {
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const int mb = j / 2;
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Kokkos::parallel_reduce(Kokkos::ThreadVectorRange(team, mb),
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[&](const int ma, double &sum) {
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//for(int ma = 0; ma < mb; ma++) {
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const int jju_index =
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elem3 * idxu_max + jju + (mb - 1) * (j + 1) + (j + 1) + ma;
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const int jjz_index =
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jalloy + jjz + (mb - 1) * (j + 1) + (j + 1) + ma;
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sum +=
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ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im;
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}, sumzu_temp); // end loop over ma
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sumzu += sumzu_temp;
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const int ma = mb;
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const int jju_index = elem3 * idxu_max + jju + (mb - 1) * (j + 1) + (j + 1) + ma;
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const int jjz_index = jalloy + jjz + (mb - 1) * (j + 1) + (j + 1) + ma;
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sumzu += 0.5 *
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(ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im);
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} // end if jeven
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const int ma = mb;
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const int jju_index = elem3 * idxu_max + jju + (mb - 1) * (j + 1) + (j + 1) + ma;
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const int jjz_index = jalloy + jjz + (mb - 1) * (j + 1) + (j + 1) + ma;
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sumzu += 0.5 *
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(ulisttot(jju_index, iatom).re *
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zlist(jjz_index, iatom).re +
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ulisttot(jju_index, iatom).im *
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zlist(jjz_index, iatom).im);
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} // end if jeven
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Kokkos::single(Kokkos::PerThread(team), [&]() {
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sumzu *= 2.0;
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Kokkos::single(Kokkos::PerThread(team), [&]() {
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sumzu *= 2.0;
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// apply bzero shift
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// apply bzero shift
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if (bzero_flag){
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if (!wselfall_flag) {
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if (elem1 == elem2 && elem1 == elem3)
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sumzu -= bzero[j];
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} else sumzu -= bzero[j];
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}
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if (bzero_flag){
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if (!wselfall_flag) {
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if (elem1 == elem2 && elem1 == elem3)
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sumzu -= bzero[j];
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} else sumzu -= bzero[j];
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}
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blist(jjballoy, iatom) = sumzu;
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});
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});
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itriple++;
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}
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idouble++;
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}
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blist(jjballoy, iatom) = sumzu;
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});
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});
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itriple++;
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}
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idouble++;
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}
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//} // end loop over j
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//} // end loop over j1, j2
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}
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