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))