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auto variables for lambda capture

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alphataubio
2024-11-01 19:42:16 -04:00
parent 8695351e24
commit 7eccc56607
1 changed files with 23 additions and 17 deletions
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40
src/KOKKOS/group_kokkos.cpp
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@ -73,7 +73,7 @@ double GroupKokkos<DeviceType>::mass(int igroup)
------------------------------------------------------------------------- */
template<class DeviceType>
void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *xcm)
{
int groupbit = bitmask[igroup];
auto d_x = atomKK->k_x.template view<DeviceType>();
@ -123,11 +123,11 @@ void GroupKokkos<DeviceType>::xcm(int igroup, double masstotal, double *cm)
}
MPI_Allreduce(cmone, cm, 3, MPI_DOUBLE, MPI_SUM, world);
MPI_Allreduce(cmone, xcm, 3, MPI_DOUBLE, MPI_SUM, world);
if (masstotal > 0.0) {
cm[0] /= masstotal;
cm[1] /= masstotal;
cm[2] /= masstotal;
xcm[0] /= masstotal;
xcm[1] /= masstotal;
xcm[2] /= masstotal;
}
}
@ -200,6 +200,9 @@ void GroupKokkos<DeviceType>::angmom(int igroup, double *xcm, double *lmom)
auto l_prd = Few<double, 3>(domain->prd);
auto l_h = Few<double, 6>(domain->h);
auto l_triclinic = domain->triclinic;
auto l_xcm0 = xcm[0];
auto l_xcm1 = xcm[1];
auto l_xcm2 = xcm[2];
double p[3] = {0.0, 0.0, 0.0};
if (atomKK->rmass) {
@ -214,9 +217,9 @@ void GroupKokkos<DeviceType>::angmom(int igroup, double *xcm, double *lmom)
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - xcm[0];
double dy = unwrapKK[1] - xcm[1];
double dz = unwrapKK[2] - xcm[2];
double dx = unwrapKK[0] - l_xcm0;
double dy = unwrapKK[1] - l_xcm1;
double dz = unwrapKK[2] - l_xcm2;
l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
@ -236,9 +239,9 @@ void GroupKokkos<DeviceType>::angmom(int igroup, double *xcm, double *lmom)
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - xcm[0];
double dy = unwrapKK[1] - xcm[1];
double dz = unwrapKK[2] - xcm[2];
double dx = unwrapKK[0] - l_xcm0;
double dy = unwrapKK[1] - l_xcm1;
double dz = unwrapKK[2] - l_xcm2;
l_px += massone * (dy * d_v(i,2) - dz * d_v(i,1));
l_py += massone * (dz * d_v(i,0) - dx * d_v(i,2));
l_pz += massone * (dx * d_v(i,1) - dy * d_v(i,0));
@ -264,6 +267,9 @@ void GroupKokkos<DeviceType>::inertia(int igroup, double *xcm, double itensor[3]
auto l_prd = Few<double, 3>(domain->prd);
auto l_h = Few<double, 6>(domain->h);
auto l_triclinic = domain->triclinic;
auto l_xcm0 = xcm[0];
auto l_xcm1 = xcm[1];
auto l_xcm2 = xcm[2];
double ione[3][3];
for (int i = 0; i < 3; i++)
@ -281,9 +287,9 @@ void GroupKokkos<DeviceType>::inertia(int igroup, double *xcm, double itensor[3]
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - xcm[0];
double dy = unwrapKK[1] - xcm[1];
double dz = unwrapKK[2] - xcm[2];
double dx = unwrapKK[0] - l_xcm0;
double dy = unwrapKK[1] - l_xcm1;
double dz = unwrapKK[2] - l_xcm2;
l_i00 += massone * (dy * dy + dz * dz);
l_i11 += massone * (dx * dx + dz * dz);
l_i22 += massone * (dx * dx + dy * dy);
@ -306,9 +312,9 @@ void GroupKokkos<DeviceType>::inertia(int igroup, double *xcm, double itensor[3]
x_i[1] = d_x(i,1);
x_i[2] = d_x(i,2);
auto unwrapKK = DomainKokkos::unmap(l_prd,l_h,l_triclinic,x_i,d_image(i));
double dx = unwrapKK[0] - xcm[0];
double dy = unwrapKK[1] - xcm[1];
double dz = unwrapKK[2] - xcm[2];
double dx = unwrapKK[0] - l_xcm0;
double dy = unwrapKK[1] - l_xcm1;
double dz = unwrapKK[2] - l_xcm2;
l_i00 += massone * (dy * dy + dz * dz);
l_i11 += massone * (dx * dx + dz * dz);
l_i22 += massone * (dx * dx + dy * dy);