from SMW import *

cpd = nlread('charged_point_defect.hdf5', ChargedPointDefect)[-1]

defect_configuration = cpd.defectConfiguration(
    (2, 3, 2),
    charge_state=0)

ipr = ElectronicInverseParticipationRatio(defect_configuration)
nlsave('defect_configuration_0.hdf5', ipr)

defect_configuration = cpd.defectConfiguration(
    (2, 3, 2),
    charge_state=-1)

ipr = ElectronicInverseParticipationRatio(defect_configuration)
nlsave('defect_configuration_-1.hdf5', ipr)