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