1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
|
def test_hex():
"""Test band structure from different variations of hexagonal cells."""
import numpy as np
from ase import Atoms
from ase.calculators.test import FreeElectrons
from ase.dft.kpoints import get_special_points
firsttime = True
for cell in [[[1, 0, 0], [0.5, 3**0.5 / 2, 0], [0, 0, 1]],
[[1, 0, 0], [-0.5, 3**0.5 / 2, 0], [0, 0, 1]],
[[0.5, -3**0.5 / 2, 0], [0.5, 3**0.5 / 2, 0], [0, 0, 1]]]:
a = Atoms(cell=cell, pbc=True)
a.cell *= 3
a.calc = FreeElectrons(nvalence=1, kpts={'path': 'GMKG'})
lat = a.cell.get_bravais_lattice()
assert lat.name == 'HEX'
print(repr(a.cell.get_bravais_lattice()))
#print(crystal_structure_from_cell(a.cell))
r = a.cell.reciprocal()
k = get_special_points(a.cell)['K']
print(np.dot(k, r))
a.get_potential_energy()
bs = a.calc.band_structure()
coords, labelcoords, labels = bs.get_labels()
assert ''.join(labels) == 'GMKG'
e_skn = bs.energies
if firsttime:
coords1 = coords
labelcoords1 = labelcoords
e_skn1 = e_skn
firsttime = False
else:
for d in [coords - coords1,
labelcoords - labelcoords1,
e_skn - e_skn1]:
assert abs(d).max() < 1e-13
# bs.plot()
|
