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avoid division by zero

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This commit is contained in:
Axel Kohlmeyer
2025-04-04 03:39:56 -04:00
parent cadac64ab6
commit fdf5f8dd22
1 changed files with 4 additions and 1 deletions
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src/REAXFF/fix_qeq_rel_reaxff.cpp
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@ -101,7 +101,10 @@ void FixQEqRelReaxFF::calc_chi_eff()
sum_d += overlap; sum_d += overlap;
} }
} }
if (sum_d != 0.0)
chi_eff[i] = chia + scale * (phia - sum_n / sum_d); chi_eff[i] = chia + scale * (phia - sum_n / sum_d);
else
chi_eff[i] = chia;
} }
} else { } else {
for (i = 0; i < nn; i++) { chi_eff[i] = chi[type[i]]; } for (i = 0; i < nn; i++) { chi_eff[i] = chi[type[i]]; }