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Revert 647380a

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This commit is contained in:
Stan Moore
2021-11-01 14:34:50 -06:00
parent 3d2a97b4a9
commit f05807f38e
2 changed files with 4 additions and 10 deletions
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7
src/KOKKOS/compute_orientorder_atom_kokkos.cpp
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@ -546,8 +546,8 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
for (int il = 0; il < nqlist; il++) {
int l = d_qlist[il];
double wlsum = 0.0;
int sgn = 1;
for (int m1 = -l; m1 <= 0; m1++) {
const int sgn = 1 - 2*(m1&1); // sgn = (-1)^m1
for (int m2 = 0; m2 <= ((-m1)>>1); m2++) {
const int m3 = -(m1 + m2);
// Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0
@ -566,7 +566,6 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
wlsum += Q1Q2Q3*c;
}
sgn = -sgn; // sgn = (-1)^m1
}
d_qnarray(i,jj++) = wlsum/d_qnormfac2(il);
nterms++;
@ -600,14 +599,12 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
}
else {
const double qnfac = d_qnormfac(il)/d_qnarray(i,il);
int sgn = 1;
for (int m = -l; m < 0; m++) {
// Computed only qnm for m>=0.
// qnm[-m] = (-1)^m * conjg(qnm[m])
const int sgn = 1 - 2*(m&1); // sgn = (-1)^m
d_qnarray(i,jj++) = d_qnm(ii,il,-m).re * qnfac * sgn;
d_qnarray(i,jj++) = -d_qnm(ii,il,-m).im * qnfac * sgn;
sgn = -sgn; // sgn = (-1)^m
}
for (int m = 0; m < l+1; m++) {
d_qnarray(i,jj++) = d_qnm(ii,il,m).re * qnfac;

7
src/compute_orientorder_atom.cpp
View File

@ -524,8 +524,8 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
double wlsum = 0.0;
int sgn = 1;
for (int m1 = -l; m1 <= 0; m1++) {
const int sgn = 1 - 2*(m1&1); // sgn = (-1)^m1
for (int m2 = 0; m2 <= ((-m1)>>1); m2++) {
const int m3 = -(m1 + m2);
// Loop enforces -L<=m1<=0<=m2<=m3<=L, and m1+m2+m3=0
@ -543,7 +543,6 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
wlsum += Q1Q2Q3*c;
}
sgn = -sgn; // sgn = (-1)^m1
}
qn[jj++] = wlsum/qnormfac2[il];
nterms++;
@ -577,14 +576,12 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
}
else {
double qnfac = qnormfac[il]/qn[il];
int sgn = 1;
for (int m = -l; m < 0; m++) {
// Computed only qnm for m>=0.
// qnm[-m] = (-1)^m * conjg(qnm[m])
const int sgn = 1 - 2*(m&1); // sgn = (-1)^m
qn[jj++] = qnm_r[il][-m] * qnfac * sgn;
qn[jj++] = -qnm_i[il][-m] * qnfac * sgn;
sgn = -sgn; // sgn = (-1)^m
}
for (int m = 0; m < l+1; m++) {
qn[jj++] = qnm_r[il][m] * qnfac;