18 lines
365 B
Python
18 lines
365 B
Python
# coding: utf8
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from msspec.calculator import MSSPEC
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from ase import Atoms
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# Create an atomic chain O-Rh
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cluster = Atoms(['O', 'Rh'], positions = [(0,0,0), (0,0,4.)])
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# Create the calculator
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calc = MSSPEC(spectroscopy = 'PED')
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calc.set_atoms(cluster)
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cluster.absorber = 0
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# compute
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data = calc.get_scattering_factors(level='1s', kinetic_energy=723)
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data.view()
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