add correct sign to Gate.Ef in unit of eV

deepmodeling · Feb 5, 2025 · d89d5c3 · d89d5c3
1 parent 4d10aa6
commit d89d5c3
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/dptb/negf/poisson_init.py b/dptb/negf/poisson_init.py
@@ -196,7 +196,7 @@ def get_potential_eps(self,region_list):
             if region_list[i].__class__.__name__ == 'Gate': 
                 #attribute gate potential to the corresponding grid points
                 self.boudnary_points.update({index[i]: "Gate" for i in range(len(index))})
-                self.lead_gate_potential[index] = region_list[i].Ef 
+                self.lead_gate_potential[index] = -1*region_list[i].Ef 
                 gate_point += len(index)
             elif region_list[i].__class__.__name__ == 'Dielectric':
                 # attribute dielectric permittivity to the corresponding grid points

diff --git a/dptb/postprocess/NEGF.py b/dptb/postprocess/NEGF.py
@@ -254,7 +254,7 @@ def compute(self):
                 gate_init = Gate(self.gate_region[gg].get("x_range",None).split(':'),\
                                 self.gate_region[gg].get("y_range",None).split(':'),\
                                 self.gate_region[gg].get("z_range",None).split(':'))
-                gate_init.Ef = float(self.gate_region[gg].get("voltage",None)) # in unit of volt
+                gate_init.Ef = -1*float(self.gate_region[gg].get("voltage",None)) # in unit of eV
                 Gate_list.append(gate_init)
 
             # create dielectric