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Fix issue with KSpace slab correction energy with non-neutral systems

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Stan Gerald Moore
2022-10-11 09:43:18 -06:00
parent 967c84cb69
commit 877f4e7e29
11 changed files with 24 additions and 24 deletions
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src/KOKKOS/pppm_kokkos.cpp
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@ -2791,7 +2791,7 @@ void PPPMKokkos<DeviceType>::slabcorr()
// compute corrections
const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
qscale = qqrd2e * scale;
if (eflag_global) energy += qscale * e_slabcorr;
@ -2833,7 +2833,7 @@ KOKKOS_INLINE_FUNCTION
void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr3, const int &i) const
{
d_eatom[i] += efact * q[i]*(x(i,2)*dipole_all - 0.5*(dipole_r2 +
qsum*x(i,2)*x(i,2)) - qsum*zprd*zprd/12.0);
qsum*x(i,2)*x(i,2)) - qsum*zprd_slab*zprd_slab/12.0);
}
template<class DeviceType>