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add a missing CBRT

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Change-Id: I5f70816a2b5ac07ba88511cf3bf14017043b5e76
This commit is contained in:
Nick Curtis
2021-06-16 14:52:09 -04:00
parent 8e140b4fcd
commit 2a1823f59d
1 changed files with 4 additions and 0 deletions
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src/KOKKOS/pair_reaxff_kokkos.cpp
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@ -1416,7 +1416,11 @@ void PairReaxFFKokkos<DeviceType>::operator()(PairReaxFFComputeLJCoulomb<NEIGHFL
// Coulomb energy/force // Coulomb energy/force
const F_FLOAT shld = paramstwbp(itype,jtype).gamma; const F_FLOAT shld = paramstwbp(itype,jtype).gamma;
const F_FLOAT denom1 = rij * rij * rij + shld; const F_FLOAT denom1 = rij * rij * rij + shld;
#ifdef HIP_OPT_USE_LESS_MATH
const F_FLOAT denom3 = cbrt(denom1);
#else
const F_FLOAT denom3 = pow(denom1,0.3333333333333); const F_FLOAT denom3 = pow(denom1,0.3333333333333);
#endif
const F_FLOAT ecoul = C_ele * qi*qj*Tap/denom3; const F_FLOAT ecoul = C_ele * qi*qj*Tap/denom3;
const F_FLOAT fcoul = C_ele * qi*qj*(dTap-Tap*rij/denom1)/denom3; const F_FLOAT fcoul = C_ele * qi*qj*(dTap-Tap*rij/denom1)/denom3;