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Restore lost changes

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This commit is contained in:
Stan Moore
2019-06-28 10:17:22 -06:00
parent d918432047
commit 5eabc82024
2 changed files with 6 additions and 7 deletions
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9
src/KOKKOS/pair_snap_kokkos_impl.h
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@ -309,7 +309,7 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPBeta,const typename Kokk
const int ii = team.league_rank();
const int i = d_ilist[ii];
const int itype = type[i];
const int ielem = map[itype];
const int ielem = d_map[itype];
Kokkos::View<double*,Kokkos::LayoutRight,DeviceType,Kokkos::MemoryTraits<Kokkos::Unmanaged>>
d_coeffi(d_coeffelem,ielem,Kokkos::ALL);
@ -603,11 +603,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAPCompute<NEIGHFLAG,EVFLAG
my_sna.compute_duidrj(team,&my_sna.rij(jj,0),
my_sna.wj[jj],my_sna.rcutij[jj],jj);
Kokkos::single(Kokkos::PerThread(team), [&] (){
F_FLOAT fij[3];
my_sna.compute_deidrj(team,fij);
F_FLOAT fij[3];
my_sna.compute_deidrj(team,fij);
Kokkos::single(Kokkos::PerThread(team), [&] (){
a_f(i,0) += fij[0];
a_f(i,1) += fij[1];
a_f(i,2) += fij[2];

4
src/KOKKOS/sna_kokkos.h
View File

@ -127,7 +127,7 @@ inline
// Per InFlight Interaction
t_sna_1d ulist_r, ulist_i;
t_sna_1d ylist_r, ylist_i;
t_sna_1d_atomic ylist_r, ylist_i;
// derivatives of data
t_sna_2d dulist_r, dulist_i;
@ -178,7 +178,7 @@ inline
void compute_uarray(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team,
double, double, double,
double, double); // compute_ui
KOKKOS_INLINE_FUNCTION
inline
double deltacg(int, int, int); // init_clebsch_gordan
inline