Source code for ase2sprkkr.asr.utils.kpts
[docs]
def get_kpts_size(atoms, density):
"""Try to get a reasonable Monkhorst-Pack grid which hits high symmetry points."""
from gpaw.kpt_descriptor import kpts2sizeandoffsets as k2so
size, offset = k2so(atoms=atoms, density=density)
# size[2] = 1 # what do we do in general? XXX
for i in range(len(size)):
if size[i] % 6 != 0 and size[i] != 1: # works for hexagonal cells XXX
size[i] = 6 * (size[i] // 6 + 1)
kpts = {'size': size, 'gamma': True}
return kpts