32 lines
764 B
Python
32 lines
764 B
Python
# -*- encoding: utf-8 -*-
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# vim: set fdm=indent ts=4 sw=4 sts=4 et ai tw=80 cc=+0 mouse=a nu : #
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from msspec.calculator import MSSPEC, XRaySource
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from msspec.utils import *
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from ase import Atoms
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import numpy as np
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# Defining global variables
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a0 = 6.0
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symbols = ('Rh', 'O')
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ke = 723.
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level = '1s'
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data = None
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for symbol in symbols:
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cluster = Atoms(symbol*2, positions = [(0,0,0), (0,0,a0)])
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[a.set('mt_radius', 1.5) for a in cluster]
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# Create the calculator
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calc = MSSPEC(spectroscopy = 'PED')
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calc.source_parameters.energy = XRaySource.AL_KALPHA
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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=level, kinetic_energy=ke, data=data)
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data.view()
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