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Merge pull request #3803 from rohskopf/sna-kk-switchflag

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Fix Kokkos SNAP cutoff factor with `switchflag = 0`
This commit is contained in:
Axel Kohlmeyer
2023-06-05 11:13:00 -04:00
committed by GitHub
parent ed9eaadad8 a42bfb0e26
commit a2d58c878b
1 changed files with 1 additions and 1 deletions
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2
src/KOKKOS/sna_kokkos_impl.h
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@ -2298,7 +2298,7 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
constexpr real_type zero = static_cast<real_type>(0.0);
constexpr real_type onehalf = static_cast<real_type>(0.5);
if (switch_flag == 0) { sfac_outer = zero; dsfac_outer = zero; }
if (switch_flag == 0) { sfac_outer = one; dsfac_outer = zero; }
else if (switch_flag == 1) {
if (r <= rmin0) { sfac_outer = one; dsfac_outer = zero; }
else if (r > rcut) { sfac = zero; dsfac = zero; return; }