from SMW import *

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

initial_quantum_numbers = [430, 429, 428]
final_quantum_number = 431

srh = ShockleyReadHallRecombination(
    charged_point_defect,
    initial_charge_state=-1,
    final_charge_state=0,
    supercell_repetitions=charged_point_defect.supercellRepetitionsList()[-1],
    initial_quantum_numbers=initial_quantum_numbers,
    final_quantum_number=final_quantum_number,
    fractional_displacements=[-0.05, -0.025, 0., 0.025, 0.05],
    object_id='srh-medium-scan-hse',
    filename='shockley_read_hall.hdf5',
    log_filename_prefix='shockley_read_hall')

srh.update()