Minor update to make FermiDos more robust

materialsproject · Dec 29, 2024 · d1f986d · d1f986d
1 parent da607e8
commit d1f986d
Showing 1 changed file with 6 additions and 6 deletions.
diff --git a/src/pymatgen/electronic_structure/dos.py b/src/pymatgen/electronic_structure/dos.py
@@ -518,15 +518,15 @@ def get_doping(self, fermi_level: float, temperature: float) -> float:
                 (P-type).
         """
         cb_integral = np.sum(
-            self.tdos[self.idx_mid_gap :]
-            * f0(self.energies[self.idx_mid_gap :], fermi_level, temperature)
-            * self.de[self.idx_mid_gap :],
+            self.tdos[max(self.idx_mid_gap, self.idx_vbm+1) :]
+            * f0(self.energies[max(self.idx_mid_gap, self.idx_vbm+1) :], fermi_level, temperature)
+            * self.de[max(self.idx_mid_gap, self.idx_vbm+1) :],
             axis=0,
         )
         vb_integral = np.sum(
-            self.tdos[: self.idx_mid_gap + 1]
-            * f0(-self.energies[: self.idx_mid_gap + 1], -fermi_level, temperature)
-            * self.de[: self.idx_mid_gap + 1],
+            self.tdos[: min(self.idx_mid_gap, self.idx_cbm - 1) + 1]
+            * f0(-self.energies[: min(self.idx_mid_gap, self.idx_cbm - 1) + 1], -fermi_level, temperature)
+            * self.de[: min(self.idx_mid_gap, self.idx_cbm - 1) + 1],
             axis=0,
         )
         return (vb_integral - cb_integral) / (self.volume * self.A_to_cm**3)