def _get_kpts(atoms, **params):
"""Converts top-level 'kpts' argument to native keywords"""
kpts = params.get('kpts')
if kpts is None:
return params
nwpw = params.get('nwpw', dict())
if 'monkhorst-pack' in nwpw or 'brillouin_zone' in nwpw:
raise ValueError("Redundant k-points specified!")
if isinstance(kpts, KPoints):
nwpw['brillouin_zone'] = kpts.kpts
elif isinstance(kpts, dict):
if kpts.get('gamma', False) or 'size' not in kpts:
nwpw['brillouin_zone'] = kpts2kpts(kpts, atoms).kpts
else:
nwpw['monkhorst-pack'] = ' '.join(map(str, kpts['size']))
elif isinstance(kpts, np.ndarray):
nwpw['brillouin_zone'] = kpts
else:
nwpw['monkhorst-pack'] = ' '.join(map(str, kpts))
params['nwpw'] = nwpw
return params
def test_kpts2kpts(lat):
print()
print(lat)
bandpath = lat.bandpath()
a = Atoms()
a.cell = lat.tocell().complete()
a.pbc[:lat.ndim] = True
path = {'path': bandpath.path}
bandpath2 = kpts2kpts(path, atoms=a)
print('cell', a.cell)
print('Original', bandpath)
print('path', path)
print('Produced by kpts2kpts', bandpath2)
sp = set(bandpath.special_points)
sp2 = set(bandpath2.special_points)
msg = ('Input and output bandpath from kpts2kpts dont agree!\n'
'Input: {}\n Output: {}'.format(bandpath, bandpath2))
assert sp == sp2, msg
from ase.calculators.calculator import kpts2kpts
from ase.lattice import all_variants
from ase import Atoms
# This function tests whether giving a bandpath
# and an atoms object with a completed cell to
# kpts2kpts actually produces a band path with
# the same special points in the end. If this
# isn't fulfilled then it means that something
# has gone wrong (most likely that the bravais
# lattice wasn't correctly identified).
for lat in all_variants():
print()
print(lat)
bandpath = lat.bandpath()
a = Atoms()
a.cell = lat.tocell().complete()
a.pbc[:lat.ndim] = True
path = {'path': bandpath.path}
bandpath2 = kpts2kpts(path, atoms=a)
print('cell', a.cell)
print('Original', bandpath)
print('path', path)
print('Produced by kpts2kpts', bandpath2)
sp = set(bandpath.special_points)
sp2 = set(bandpath2.special_points)
msg = ('Input and output bandpath from kpts2kpts dont agree!\n'
'Input: {}\n Output: {}'.format(bandpath, bandpath2))
assert sp == sp2, msg