def test_spin_unpolarized():
"""Test the function for a non spin-polarized calculation meaning there will be a single spin channel."""
from aiida.orm import BandsData
occupations = numpy.array([
[2., 2., 2., 2., 0.],
[2., 2., 2., 2., 0.],
[2., 2., 2., 2., 0.],
[2., 2., 2., 2., 0.],
])
bands = BandsData()
bands.set_array('occupations', occupations)
bands.store()
h**o = get_highest_occupied_band(bands)
assert h**o == 4
def test_spin_polarized(self, fixture_database):
"""Test the function for a spin-polarized calculation meaning there will be two spin channels."""
from aiida.orm import BandsData
occupations = numpy.array([
[
[2., 2., 2., 2., 0.],
[2., 2., 2., 2., 0.],
],
[
[2., 2., 2., 2., 0.],
[2., 2., 2., 2., 0.],
]
])
bands = BandsData()
bands.set_array('occupations', occupations)
bands.store()
h**o = get_highest_occupied_band(bands)
assert h**o == 4
def test_threshold(self, fixture_database):
"""Test the `threshold` parameter."""
from aiida.orm import BandsData
threshold = 0.002
bands = BandsData()
bands.set_array('occupations', numpy.array([[2., 2., 2., 2., 0.001, 0.0015]]))
bands.store()
# All bands above the LUMO (occupation of 0.001) are below `2 * threshold`
h**o = get_highest_occupied_band(bands, threshold=threshold)
assert h**o == 4
bands = BandsData()
bands.set_array('occupations', numpy.array([[2., 2., 2., 2., 0.001, 0.003]]))
bands.store()
# A band above the LUMO (occupation of 0.001) has an occupation above `2 * threshold`
with pytest.raises(ValueError):
get_highest_occupied_band(bands, threshold=threshold)
