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epfl-theos · Jun 19, 2024 · 2518dba · 2518dba
1 parent ed3c4d6
commit 2518dba
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/src/koopmans/workflows/_koopmans_dfpt.py b/src/koopmans/workflows/_koopmans_dfpt.py
@@ -115,9 +115,9 @@ def __init__(self, scf_kgrid=None, *args, **kwargs):
                 val = self.parameters.get(f'orbital_groups_{key}_tol', None)
                 if val is not None:
                     tols[key] = val
-            self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2, 
-                         spin_polarized=self.parameters.spin_polarized,
-                         filling=filling, groups=self.parameters.orbital_groups, tolerances=tols)
+            self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2,
+                    spin_polarized=self.parameters.spin_polarized,
+                    filling=filling, groups=self.parameters.orbital_groups, tolerances=tols)
         else:
             nocc = pseudopotentials.nelec_from_pseudos(
                 self.atoms, self.pseudopotentials, self.parameters.pseudo_directory) // 2