avoid division by zero

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