from collections import namedtuple
from ..sprkkr.sprkkr_atoms import SPRKKRAtoms
import numpy as np
[docs]
class EmptySpheresResult(namedtuple("EmptySpheresResult", "positions radii")):
def __len__(self):
return len(self.radii)
[docs]
def empty_spheres(atoms, method="auto", **kwargs):
"""Returns centres of empty spheres to add"""
if method == "auto":
if es_finder.is_enabled:
method = "es_finder"
if method == "es_finder":
return es_finder.empty_spheres(atoms, **kwargs)
else:
return spheres.empty_spheres(atoms, **kwargs)
[docs]
def empty_spheres_atoms(atoms, round_zero=True, **kwargs):
"""
Update the structure of the (SPRKKR) ASE atoms, adding the empty
spheres and updating the shpheres radii of the atomic sites, according
to an :func:`empty_spheres` result.
"""
res = empty_spheres(atoms, **kwargs)
num = len(res.radii)
if num == 0:
return None
empty = SPRKKRAtoms(
symbols="X" * len(res.radii), positions=res.positions, pbc=atoms.pbc, cell=atoms.cell, symmetry=False
)
if round_zero:
empty.positions[np.abs(empty.positions) < 1e-15] = 0
empty.positions = empty.get_scaled_positions(True) @ empty.cell
return empty
# for i,radius in zip(empty.sites, res.radii):
# not TO DO: set the radius of the sphere, since SPRKKR make it itself
# next(iter(i.occupation)).radius=radius
[docs]
def add_empty_spheres(atoms, *, copy=False, **kwargs):
empty = empty_spheres_atoms(atoms, **kwargs)
if empty:
if copy:
atoms = atoms.copy()
atoms += empty
return atoms
from . import es_finder # NOQA
from .xband import spheres # NOQA