def test_wrap_kwargs(arg):
from sisl import geom, Hamiltonian
g = geom.graphene()
H = Hamiltonian(g)
H.construct([[0.1, 1.44], [0, -2.7]])
bz = MonkhorstPack(H, [2, 2, 2], trs=False)
assert len(bz) == 2 ** 3
def wrap_none(arg):
return arg
def wrap_kwargs(arg, parent, k, weight):
return arg * weight
E = np.linspace(-2, 2, 100)
asarray1 = (bz.asarray().DOS(E, wrap=wrap_none) * bz.weight.reshape(-1, 1)).sum(0)
asarray2 = bz.asarray().DOS(E, wrap=wrap_kwargs).sum(0)
aslist1 = (np.array(bz.aslist().DOS(E, wrap=wrap_none)) * bz.weight.reshape(-1, 1)).sum(0)
aslist2 = np.array(bz.aslist().DOS(E, wrap=wrap_kwargs)).sum(0)
asyield1 = (np.array([a for a in bz.asyield().DOS(E, wrap=wrap_none)]) * bz.weight.reshape(-1, 1)).sum(0)
asyield2 = np.array([a for a in bz.asyield().DOS(E, wrap=wrap_kwargs)]).sum(0)
asaverage = bz.asaverage().DOS(E, wrap=wrap_none)
assum = bz.assum().DOS(E, wrap=wrap_kwargs)
assert np.allclose(asarray1, asaverage)
assert np.allclose(asarray2, asaverage)
assert np.allclose(aslist1, asaverage)
assert np.allclose(aslist2, asaverage)
assert np.allclose(asyield1, asaverage)
assert np.allclose(asyield2, asaverage)
assert np.allclose(assum, asaverage)
def test_as_wrap_default_oplist(self):
from sisl import geom, Hamiltonian
g = geom.graphene()
H = Hamiltonian(g)
H.construct([[0.1, 1.44], [0, -2.7]])
bz = MonkhorstPack(H, [2, 2, 2], trs=False).asaverage()
assert len(bz) == 2 ** 3
# Check with a wrap function
E = np.linspace(-2, 2, 100)
def wrap_sum(es, weight):
PDOS = es.PDOS(E) * weight
return PDOS.sum(0), PDOS
DOS, PDOS = bz.assum().eigenstate(wrap=wrap_sum)
assert np.allclose(bz.DOS(E), DOS)
assert np.allclose(bz.PDOS(E), PDOS)
