def test_density_with_irregular_shape():
cell = [[2, 1, 0], [1, 2, 2], [-1, 0, 2]]
kd = 3
size, offsets = map(tuple,
k2so(density=kd, atoms=Atoms(cell=cell, pbc=True)))
assert (size, offsets) == ((29, 22, 26), (0, 0, 0))
# Set even numbers with density
size, offsets = map(
tuple, k2so(density=kd, even=True, atoms=Atoms(cell=cell, pbc=True)))
assert (size, offsets) == ((30, 22, 26), (0, 0, 0))
# Set even numbers and Gamma centre with density
size, offsets = map(
tuple,
k2so(density=kd,
even=True,
gamma=True,
atoms=Atoms(cell=cell, pbc=True)))
assert (size, offsets) == ((30, 22, 26), (1 / 60, 1 / 44, 1 / 52))
# Set odd with density
size, offsets = map(
tuple, k2so(density=kd, even=False, atoms=Atoms(cell=cell, pbc=True)))
assert (size, offsets) == ((29, 23, 27), (0, 0, 0))
# Set even with size
size, offsets = map(tuple, k2so(size=(3, 4, 5), even=True))
assert (size, offsets) == ((4, 4, 6), (0, 0, 0))
# Set odd with size
size, offsets = map(tuple, k2so(size=(3, 4, 5), even=False))
assert (size, offsets) == ((3, 5, 5), (0, 0, 0))
# Interaction with PBC: don't shift non-periodic directions away from gamma
size, offsets = map(
tuple,
k2so(size=(5, 5, 1),
gamma=False,
atoms=Atoms(cell=(a, a, a), pbc=[True, True, False])))
assert (size, offsets) == ((5, 5, 1), (0.1, 0.1, 0.))
import numpy as np
from ase import Atoms
from ase.calculators.calculator import kpts2sizeandoffsets as k2so
#### Cubic case ####
# Default gamma pt
size, offsets = map(tuple, k2so())
assert (size, offsets) == ((1, 1, 1), (0, 0, 0))
# Default (2, 2, 2)
size, offsets = map(tuple, k2so(even=True))
assert (size, offsets) == ((2, 2, 2), (0, 0, 0))
# Shape from density
kd = 25 / (2 * np.pi)
a = 6.0
size, offsets = map(tuple,
k2so(density=kd, atoms=Atoms(cell=(a, a, a), pbc=True)))
assert (size, offsets) == ((5, 5, 5), (0, 0, 0))
# Shape from size option
a = 6.0
size, offsets = map(tuple, k2so(size=(3, 4, 5), ))
assert (size, offsets) == ((3, 4, 5), (0, 0, 0))
# Gamma-centering from density
kd = 24 / (2 * np.pi)
size, offsets = map(
tuple, k2so(density=kd, gamma=True, atoms=Atoms(cell=(a, a, a), pbc=True)))
assert (size, offsets) == ((4, 4, 4), (0.125, 0.125, 0.125))
def test_gamma_pt():
size, offsets = map(tuple, k2so())
assert (size, offsets) == ((1, 1, 1), (0, 0, 0))
def test_antigamma_centering_from_default_111():
size, offsets = map(
tuple, k2so(gamma=False, atoms=Atoms(cell=(a, a, a), pbc=True)))
assert (size, offsets) == ((1, 1, 1), (0.5, 0.5, 0.5))
def test_gamma_centering_from_size():
size, offsets = map(tuple, k2so(size=(3, 4, 5), gamma=True))
assert (size, offsets) == ((3, 4, 5), (0., 0.125, 0.))
def test_gamma_centering_from_density():
kd = 24 / (2 * np.pi)
size, offsets = map(
tuple,
k2so(density=kd, gamma=True, atoms=Atoms(cell=(a, a, a), pbc=True)))
assert (size, offsets) == ((4, 4, 4), (0.125, 0.125, 0.125))
def test_shape_from_size():
size, offsets = map(tuple, k2so(size=(3, 4, 5), ))
assert (size, offsets) == ((3, 4, 5), (0, 0, 0))
def test_shape_from_density():
kd = 25 / (2 * np.pi)
size, offsets = map(
tuple, k2so(density=kd, atoms=Atoms(cell=(a, a, a), pbc=True)))
assert (size, offsets) == ((5, 5, 5), (0, 0, 0))
def test_222():
size, offsets = map(tuple, k2so(even=True))
assert (size, offsets) == ((2, 2, 2), (0, 0, 0))