@@ -115,8 +115,9 @@ def __init__(self, scf_kgrid=None, *args, **kwargs):
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val = self .parameters .get (f'orbital_groups_{ key } _tol' , None )
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if val is not None :
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tols [key ] = val
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- self .bands = Bands (n_bands = [len (f ) for f in filling ], n_spin = 2 , spin_polarized = self .parameters .spin_polarized ,
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- filling = filling , groups = self .parameters .orbital_groups , tolerances = tols )
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+ self .bands = Bands (n_bands = [len (f ) for f in filling ], n_spin = 2 ,
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+ spin_polarized = self .parameters .spin_polarized ,
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+ filling = filling , groups = self .parameters .orbital_groups , tolerances = tols )
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else :
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nocc = pseudopotentials .nelec_from_pseudos (
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self .atoms , self .pseudopotentials , self .parameters .pseudo_directory ) // 2
@@ -357,12 +358,12 @@ def new_calculator(self, calc_presets, **kwargs):
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if calc .parameters .spin_component == 1 :
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ntot = self .projections .num_wann (spin = 'up' )
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nocc = self .calculator_parameters ['kcp' ].nelup
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- nemp = self .projections .num_wann (spin = 'up' )- nocc
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+ nemp = self .projections .num_wann (spin = 'up' ) - nocc
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nemp_pw = self .calculator_parameters ['pw' ].nbnd - nocc
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else :
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ntot = self .projections .num_wann (spin = 'down' )
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nocc = self .calculator_parameters ['kcp' ].neldw
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- nemp = self .projections .num_wann (spin = 'down' )- nocc
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+ nemp = self .projections .num_wann (spin = 'down' ) - nocc
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nemp_pw = self .calculator_parameters ['pw' ].nbnd - nocc
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else :
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nocc = self .bands .num (filled = True )
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