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pep8 compliant
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src/koopmans/workflows/_koopmans_dfpt.py

Lines changed: 5 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -115,8 +115,9 @@ def __init__(self, scf_kgrid=None, *args, **kwargs):
115115
val = self.parameters.get(f'orbital_groups_{key}_tol', None)
116116
if val is not None:
117117
tols[key] = val
118-
self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2, spin_polarized=self.parameters.spin_polarized,
119-
filling=filling, groups=self.parameters.orbital_groups, tolerances=tols)
118+
self.bands = Bands(n_bands=[len(f) for f in filling], n_spin=2,
119+
spin_polarized=self.parameters.spin_polarized,
120+
filling=filling, groups=self.parameters.orbital_groups, tolerances=tols)
120121
else:
121122
nocc = pseudopotentials.nelec_from_pseudos(
122123
self.atoms, self.pseudopotentials, self.parameters.pseudo_directory) // 2
@@ -357,12 +358,12 @@ def new_calculator(self, calc_presets, **kwargs):
357358
if calc.parameters.spin_component == 1:
358359
ntot = self.projections.num_wann(spin='up')
359360
nocc = self.calculator_parameters['kcp'].nelup
360-
nemp = self.projections.num_wann(spin='up')-nocc
361+
nemp = self.projections.num_wann(spin='up') - nocc
361362
nemp_pw = self.calculator_parameters['pw'].nbnd - nocc
362363
else:
363364
ntot = self.projections.num_wann(spin='down')
364365
nocc = self.calculator_parameters['kcp'].neldw
365-
nemp = self.projections.num_wann(spin='down')-nocc
366+
nemp = self.projections.num_wann(spin='down') - nocc
366367
nemp_pw = self.calculator_parameters['pw'].nbnd - nocc
367368
else:
368369
nocc = self.bands.num(filled=True)

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