Loading src/KOKKOS/sna_kokkos_impl.h +1 −1 Original line number Diff line number Diff line Loading @@ -285,7 +285,7 @@ void SNAKokkos<DeviceType>::pre_ui(const typename Kokkos::TeamPolicy<DeviceType> // if m is on the "diagonal", initialize it with the self energy. // Otherwise zero it out SNAcomplex init = {0., 0.}; if (m % (j+2) == 0 && (ielem == jelem || wselfall_flag)) { init = {wself, 0.0}; } //need to map iatom to element if (m % (j+2) == 0 && (!alloy_flag || ielem == jelem || wselfall_flag)) { init = {wself, 0.0}; } //need to map iatom to element ulisttot(jelem*idxu_max+jjup, iatom) = init; }); Loading Loading
src/KOKKOS/sna_kokkos_impl.h +1 −1 Original line number Diff line number Diff line Loading @@ -285,7 +285,7 @@ void SNAKokkos<DeviceType>::pre_ui(const typename Kokkos::TeamPolicy<DeviceType> // if m is on the "diagonal", initialize it with the self energy. // Otherwise zero it out SNAcomplex init = {0., 0.}; if (m % (j+2) == 0 && (ielem == jelem || wselfall_flag)) { init = {wself, 0.0}; } //need to map iatom to element if (m % (j+2) == 0 && (!alloy_flag || ielem == jelem || wselfall_flag)) { init = {wself, 0.0}; } //need to map iatom to element ulisttot(jelem*idxu_max+jjup, iatom) = init; }); Loading
