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# fmt: off
"""Tests for `read_bands`."""
import io
import numpy as np
from ase.io.castep import read_bands, units_CODATA2002
BUF = """\
Number of k-points 4
Number of spin components 2
Number of electrons 5.500 2.500
Number of eigenvalues 10 10
Fermi energies (in atomic units) 0.182885 0.182885
Unit cell vectors
-2.704198 2.704198 2.704198
2.704198 -2.704198 2.704198
2.704198 2.704198 -2.704198
K-point 1 -0.25000000 -0.25000000 -0.25000000 0.25000000
Spin component 1
0.03797397
0.03809342
0.03809342
0.13390429
0.13390430
0.46846377
0.46852514
0.46852514
0.53647671
1.55837771
Spin component 2
0.12773024
0.12785189
0.12785190
0.24697150
0.24697150
0.53413872
0.53422298
0.53422298
0.59174515
1.58602595
K-point 2 -0.25000000 -0.25000000 0.25000000 0.25000000
Spin component 1
-0.00308414
0.06298593
0.08730381
0.08740240
0.11207930
0.17128862
0.76788026
0.76791965
0.79890351
0.87628010
Spin component 2
0.04322315
0.15531185
0.19576154
0.19587468
0.22857350
0.27180878
0.82703085
0.82706954
0.84689967
0.91245541
K-point 3 -0.25000000 0.25000000 0.25000000 0.25000000
Spin component 1
-0.00308413
0.06298593
0.08730382
0.08740240
0.11207930
0.17128862
0.76788026
0.76791964
0.79890351
0.87628010
Spin component 2
0.04322315
0.15531186
0.19576154
0.19587468
0.22857351
0.27180877
0.82703086
0.82706953
0.84689968
0.91245539
K-point 4 0.25000000 -0.25000000 0.25000000 0.25000000
Spin component 1
-0.00308413
0.06298593
0.08730381
0.08740240
0.11207930
0.17128862
0.76788026
0.76791965
0.79890351
0.87628010
Spin component 2
0.04322315
0.15531185
0.19576154
0.19587468
0.22857351
0.27180878
0.82703085
0.82706954
0.84689968
0.91245540
"""
def test_read_bands():
"""Test `read_bands`."""
Hartree = units_CODATA2002['Eh']
kpts, weights, eigenvalues, efermi = read_bands(io.StringIO(BUF))
kpts_ref = [
[-0.25000000, -0.25000000, -0.25000000],
[-0.25000000, -0.25000000, +0.25000000],
[-0.25000000, +0.25000000, +0.25000000],
[+0.25000000, -0.25000000, +0.25000000],
]
weights_ref = [0.25, 0.25, 0.25, 0.25]
eigenvalues_ref0 = [
+0.03797397,
+0.03809342,
+0.03809342,
+0.13390429,
+0.13390430,
+0.46846377,
+0.46852514,
+0.46852514,
+0.53647671,
+1.55837771,
]
eigenvalues_ref1 = [
+0.12773024,
+0.12785189,
+0.12785190,
+0.24697150,
+0.24697150,
+0.53413872,
+0.53422298,
+0.53422298,
+0.59174515,
+1.58602595,
]
efermi_ref = 0.182885
np.testing.assert_allclose(kpts, kpts_ref)
np.testing.assert_allclose(weights, weights_ref)
assert eigenvalues.shape == (2, 4, 10)
np.testing.assert_allclose(eigenvalues[0, 0] / Hartree, eigenvalues_ref0)
np.testing.assert_allclose(eigenvalues[1, 0] / Hartree, eigenvalues_ref1)
np.testing.assert_allclose(efermi / Hartree, efermi_ref)
|
