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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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4
src/KSPACE/pppm_cg.cpp
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@ -629,7 +629,7 @@ void PPPMCG::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;
const double qscale = qqrd2e * scale;
if (eflag_global) energy += qscale * e_slabcorr;
@ -641,7 +641,7 @@ void PPPMCG::slabcorr()
for (j = 0; j < num_charged; j++) {
i = is_charged[j];
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);
}
}