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Precompute some sqrt factors

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This commit is contained in:
Stan Gerald Moore
2021-10-15 11:53:54 -06:00
parent 23cd143aae
commit d97e55d54a
4 changed files with 39 additions and 20 deletions
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28
src/KOKKOS/compute_orientorder_atom_kokkos.cpp
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@ -62,6 +62,20 @@ ComputeOrientOrderAtomKokkos<DeviceType>::ComputeOrientOrderAtomKokkos(LAMMPS *l
datamask_modify = EMPTY_MASK;
host_flag = (execution_space == Host);
d_qnormfac = t_sna_1d("orientorder/atom:qnormfac",nqlist);
d_qnormfac2 = t_sna_1d("orientorder/atom:qnormfac2",nqlist);
auto h_qnormfac = Kokkos::create_mirror_view(d_qnormfac);
auto h_qnormfac2 = Kokkos::create_mirror_view(d_qnormfac2);
for (int il = 0; il < nqlist; il++) {
h_qnormfac[il] = qnormfac[il];
h_qnormfac2[il] = qnormfac2[il];
}
Kokkos::deep_copy(d_qnormfac,h_qnormfac);
Kokkos::deep_copy(d_qnormfac2,h_qnormfac2);
}
/* ---------------------------------------------------------------------- */
@ -518,11 +532,10 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
int jj = 0;
for (int il = 0; il < nqlist; il++) {
int l = d_qlist[il];
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qm_sum = d_qnm(ii,il,0).re*d_qnm(ii,il,0).re;
for (int m = 1; m < l+1; m++)
qm_sum += 2.0*(d_qnm(ii,il,m).re*d_qnm(ii,il,m).re + d_qnm(ii,il,m).im*d_qnm(ii,il,m).im);
d_qnarray(i,jj++) = qnormfac * sqrt(qm_sum);
d_qnarray(i,jj++) = d_qnormfac(il) * sqrt(qm_sum);
}
// calculate W_l
@ -553,7 +566,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
wlsum += Q1Q2Q3*c;
}
}
d_qnarray(i,jj++) = wlsum/sqrt(2.0*l+1.0);
d_qnarray(i,jj++) = wlsum/d_qnormfac2(il);
nterms++;
}
}
@ -564,13 +577,11 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
const int jptr = jj-nterms;
if (!wlflag) jj = jptr;
for (int il = 0; il < nqlist; il++) {
int l = d_qlist[il];
if (d_qnarray(i,il) < QEPSILON)
d_qnarray(i,jj++) = 0.0;
else {
const double qnormfac = sqrt(MY_4PI/(2*l+1));
const double qnfac = qnormfac/d_qnarray(i,il);
d_qnarray(i,jj++) = d_qnarray(i,jptr+il) * (qnfac*qnfac*qnfac) * sqrt(2.0*l+1.0);
const double qnfac = d_qnormfac(il)/d_qnarray(i,il);
d_qnarray(i,jj++) = d_qnarray(i,jptr+il) * (qnfac*qnfac*qnfac) * d_qnormfac2(il);
}
}
}
@ -586,8 +597,7 @@ void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop2(int ncount, int ii) co
d_qnarray(i,jj++) = 0.0;
}
else {
const double qnormfac = sqrt(MY_4PI/(2*l+1));
const double qnfac = qnormfac/d_qnarray(i,il);
const double qnfac = d_qnormfac(il)/d_qnarray(i,il);
for (int m = -l; m < 0; m++) {
// Computed only qnm for m>=0.
// qnm[-m] = (-1)^m * conjg(qnm[m])

1
src/KOKKOS/compute_orientorder_atom_kokkos.h
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@ -71,6 +71,7 @@ class ComputeOrientOrderAtomKokkos : public ComputeOrientOrderAtom {
void init();
void compute_peratom();
t_sna_1i d_qlist;
t_sna_1d d_qnormfac,d_qnormfac2;
template<class TagStyle>
void check_team_size_for(int, int&, int);

29
src/compute_orientorder_atom.cpp
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@ -57,7 +57,8 @@ using namespace MathSpecial;
ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
qlist(nullptr), distsq(nullptr), nearest(nullptr), rlist(nullptr),
qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), w3jlist(nullptr)
qnarray(nullptr), qnm_r(nullptr), qnm_i(nullptr), w3jlist(nullptr),
qnormfac(nullptr),qnormfac2(nullptr)
{
if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command");
@ -154,9 +155,17 @@ ComputeOrientOrderAtom::ComputeOrientOrderAtom(LAMMPS *lmp, int narg, char **arg
nmax = 0;
maxneigh = 0;
memory->create(qnormfac,nqlist,"orientorder/atom:qnormfac");
memory->create(qnormfac2,nqlist,"orientorder/atom:qnormfac2");
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
qnormfac[il] = sqrt(MY_4PI/(2*l+1));
qnormfac2[il] = sqrt(2*l+1);
}
}
/* ---------------------------------------------------------------------- */
/* --------------------------------------------------------------------- */
ComputeOrientOrderAtom::~ComputeOrientOrderAtom()
{
@ -167,6 +176,8 @@ ComputeOrientOrderAtom::~ComputeOrientOrderAtom()
memory->destroy(rlist);
memory->destroy(nearest);
memory->destroy(qlist);
memory->destroy(qnormfac);
memory->destroy(qnormfac2);
memory->destroy(qnm_r);
memory->destroy(qnm_i);
memory->destroy(w3jlist);
@ -497,11 +508,10 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
int jj = 0;
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qm_sum = qnm_r[il][0]*qnm_r[il][0];
for (int m = 1; m < l+1; m++)
qm_sum += 2.0*(qnm_r[il][m]*qnm_r[il][m] + qnm_i[il][m]*qnm_i[il][m]);
qn[jj++] = qnormfac * sqrt(qm_sum);
qn[jj++] = qnormfac[il] * sqrt(qm_sum);
}
// calculate W_l
@ -531,7 +541,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
wlsum += Q1Q2Q3*c;
}
}
qn[jj++] = wlsum/sqrt(2*l+1);
qn[jj++] = wlsum/qnormfac2[il];
nterms++;
}
}
@ -542,13 +552,11 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
const int jptr = jj-nterms;
if (!wlflag) jj = jptr;
for (int il = 0; il < nqlist; il++) {
int l = qlist[il];
if (qn[il] < QEPSILON)
qn[jj++] = 0.0;
else {
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qnfac = qnormfac/qn[il];
qn[jj++] = qn[jptr+il] * (qnfac*qnfac*qnfac) * sqrt(2*l+1);
double qnfac = qnormfac[il]/qn[il];
qn[jj++] = qn[jptr+il] * (qnfac*qnfac*qnfac) * qnormfac2[il];
}
}
}
@ -564,8 +572,7 @@ void ComputeOrientOrderAtom::calc_boop(double **rlist,
qn[jj++] = 0.0;
}
else {
double qnormfac = sqrt(MY_4PI/(2*l+1));
double qnfac = qnormfac/qn[il];
double qnfac = qnormfac[il]/qn[il];
for (int m = -l; m < 0; m++) {
// Computed only qnm for m>=0.
// qnm[-m] = (-1)^m * conjg(qnm[m])

1
src/compute_orientorder_atom.h
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@ -36,6 +36,7 @@ class ComputeOrientOrderAtom : public Compute {
int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
int *qlist;
int nqlist;
double *qnormfac,*qnormfac2;
protected:
int nmax, maxneigh, ncol, nnn;