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import numpy as np
from ase.dft.bandgap import bandgap
class Calculator:
def __init__(self, e_skn):
self.e_skn = np.array(e_skn, dtype=float)
self.ns, self.nk, self.nb = self.e_skn.shape
def get_ibz_k_points(self):
k = np.zeros((self.nk, 3))
k[:, 0] += np.arange(self.nk)
return k
def get_fermi_level(self):
return 0.0
def get_eigenvalues(self, kpt, spin):
return self.e_skn[spin, kpt]
def get_number_of_spins(self):
return self.ns
def test(e_skn):
c = Calculator(e_skn)
if c.ns == 1:
result = [bandgap(c), bandgap(c, direct=True)]
return [(gap, k1, k2) for gap, (s1, k1, n1), (s2, k2, n2) in result]
result = [bandgap(c), bandgap(c, direct=True),
bandgap(c, spin=0), bandgap(c, direct=True, spin=0),
bandgap(c, spin=1), bandgap(c, direct=True, spin=1)]
for gap, (s1, k1, n1), (s2, k2, n2) in result:
if k1 is not None:
assert gap == e_skn[s2][k2][n2] - e_skn[s1][k1][n1]
return [(gap, (s1, k1), (s2, k2))
for gap, (s1, k1, n1), (s2, k2, n2) in result]
r = test([[[-1, 1]]])
assert r == [(2, 0, 0), (2, 0, 0)]
r = test([[[-1, 2], [-3, 1]]])
assert r == [(2, 0, 1), (3, 0, 0)]
r = test([[[-1, 2, 3], [-1, -1, 1]]])
assert r == [(0, None, None), (0, None, None)]
r = test([[[-1, 2, 3], [-1, -1, 1]], [[-1, 2, 2], [-3, 1, 1]]])
assert r == [(0, (None, None), (None, None)), (0, (None, None), (None, None)),
(0, (None, None), (None, None)), (0, (None, None), (None, None)),
(2, (1, 0), (1, 1)), (3, (1, 0), (1, 0))]
r = test([[[-1, 5], [-2, 2]], [[-2, 4], [-4, 1]]])
assert r == [(2, (0, 0), (1, 1)), (3, (0, 1), (1, 1)),
(3, (0, 0), (0, 1)), (4, (0, 1), (0, 1)),
(3, (1, 0), (1, 1)), (5, (1, 1), (1, 1))]
r = test([[[-1, -1, -1, 2]], [[-1, 1, 1, 1]]])
assert r == [(2, (0, 0), (1, 0)), (2, (1, 0), (1, 0)),
(3, (0, 0), (0, 0)), (3, (0, 0), (0, 0)),
(2, (1, 0), (1, 0)), (2, (1, 0), (1, 0))]
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