def test_pdos_compute(pdos_bin, bands_file):
"""Test computing pdos"""
from sumo.io.castep import (_read_bands_header_verbose,
read_bands_eigenvalues, _is_metal, _get_vbm,
_ry_to_ev)
header = _read_bands_header_verbose(bands_file)
_, weights, eigenvalues = read_bands_eigenvalues(bands_file, header)
bin_width = 0.01
bins = np.arange(0.0, 10.0 + bin_width, bin_width)
pdos = compute_pdos(pdos_bin, eigenvalues, weights, bins)
def test_castep_bands_read_eigenvalues(self):
with open(self.si_header_ref, 'r') as f:
ref_header = json.load(f)
kpoints, weights, eigenvals = read_bands_eigenvalues(
self.si_bands, ref_header)
for i, k in enumerate([0.5, 0.36111111, 0.63888889]):
self.assertAlmostEqual(kpoints[4][i], k)
self.assertAlmostEqual(eigenvals[Spin.up][2, 4],
0.09500443 * _ry_to_ev * 2)
for weight in weights:
self.assertAlmostEqual(weight, 0.02272727)