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# fmt: off
import numpy as np
from ase import Atoms
from ase.calculators.emt import EMT
from ase.cell import Cell
def test_bravais_orcc_mcl():
def get_e(cell):
atoms = Atoms('Au', cell=cell, pbc=1)
atoms.calc = EMT()
return atoms.get_potential_energy()
cell = Cell.new([[1, 0, 0], [0, 2, 0], [0.5, 0, 3]])
lat = cell.get_bravais_lattice()
assert lat.name == 'ORCC'
cell2 = lat.tocell()
e1 = get_e(cell)
e2 = get_e(cell2)
print(e1, e2)
assert abs(e2 - e1) < 1e-12
cp1 = cell.niggli_reduce()[0].cellpar()
cp2 = lat.tocell().niggli_reduce()[0].cellpar()
print('cellpar1', cp1)
print('cellpar2', cp2)
assert np.abs(cp2 - cp1).max() < 1e-12
mcl_cell = Cell.new([[1, 0, 0], [0, 2, 0], [0.5 - 1e-3, 0, 3]])
mcl_lat = mcl_cell.get_bravais_lattice()
assert mcl_lat.name == 'MCL'
e1 = get_e(mcl_cell)
e2 = get_e(mcl_lat.tocell())
assert abs(e2 - e1) < 1e-11, abs(e2 - e1) # (Error is actually 1e-12)
cp1 = mcl_cell.niggli_reduce()[0].cellpar()
cp2 = mcl_lat.tocell().niggli_reduce()[0].cellpar()
print(cp1)
print(cp2)
assert np.abs(cp2 - cp1).max() < 1e-12
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