def first_appearing_index(structure: Structure,
element: Union[str, Element]) -> int:
"""Return first index where the specie appears. Return 0 if not exist
If the element does not exist, 0 is returned.
Args:
structure: Input structure
element: String of element or Element
Return:
Int of first index
"""
if isinstance(element, Element):
element = str(element)
if element in structure.symbol_set:
return min(structure.indices_from_symbol(element))
else:
return 0
def analyze(topology: Structure, skin: float = 5e-3) -> List[Molecule]:
# containers for the output
fragments = []
# we iterate over non-dummies
dmat = topology.distance_matrix
dummies = numpy.array(topology.indices_from_symbol("X"))
not_dummies = numpy.array(
[i for i in range(len(topology)) if i not in dummies])
# initialize and set tags
tags = numpy.zeros(len(topology), dtype=int)
tags[dummies] = dummies + 1
topology.add_site_property(property_name="tags", values=tags)
# TODO : site properties
# get the distances between centers and connections
distances = dmat[not_dummies][:, dummies]
coordinations = numpy.array(topology.atomic_numbers)[not_dummies]
partitions = numpy.argsort(distances, axis=1)
for center_idx, best_dummies in enumerate(partitions):
coordination = coordinations[center_idx]
if coordination < len(best_dummies):
best_dummies = best_dummies[:coordination]
cutoff = distances[center_idx][best_dummies].max() + skin
# now extract the corresponding fragment
fragment_center = topology.sites[not_dummies[center_idx]]
fragment_sites = topology.get_neighbors(fragment_center, r=cutoff)
# some topologies in the RCSR have a crazy size
# we ignore them with the heat of a thousand suns
assert len(
fragment_sites) <= 12, "Fragment size larger than limit of 12."
# store as molecule to use the point group analysis
fragment = Molecule.from_sites(
fragment_sites) #, charge=1, spin_multiplicity=1)
# this is needed because X have no mass, leading to a
# symmetrization error.
fragment.replace_species({"X": "He"})
pg = PointGroupAnalyzer(fragment, tolerance=0.1)
# from pymatgen.io.ase import AseAtomsAdaptor
# view(AseAtomsAdaptor.get_atoms(fragment))
if pg.sch_symbol == "C1":
raise ("NoSymm")
fragment.replace_species({"He": "X"})
fragments.append(Fragment(atoms=fragment, symmetry=pg, name="slot"))
return fragments
def calc_orbital_character(procar: Procar, structure: Structure, spin: Spin,
band_index: int, kpoint_index: int):
""" Method returning a dictionary of projections on elements.
Args:
procar (Procar):
Procar object to be parsed.
structure (Structure):
Input structure used for extracting symbol_set
spin (Spin):
band_index (int):
kpoint_index (int):
Returns (dict):
a dictionary in the {Element:{s: value, p: value, d: value}
where s, p, and d are OrbitalType in pymatgen.
"""
orbital_components = {}
def projection_sum(atom_indices: tuple, first: int, last: int):
end = last + 1
procar_sum = np.sum(procar.data[spin][kpoint_index, band_index,
atom_indices, first:end])
return float(procar_sum)
for element in structure.symbol_set:
# get list of index
indices = structure.indices_from_symbol(element)
orbital_components[element] = \
{"s": round(projection_sum(indices, 0, 0), 3),
"p": round(projection_sum(indices, 1, 3), 3),
"d": round(projection_sum(indices, 4, 8), 3)}
try:
orbital_components[element]["f"] = \
round(projection_sum(indices, 9, 16), 3)
except KeyError:
pass
return orbital_components
def _get_indices_from_list_str(structure: Structure,
arg: Sequence[str]) -> Sequence[int]:
return tuple(flatten([structure.indices_from_symbol(sp) for sp in arg]))
def _get_indices_from_str(structure: Structure, arg: str) -> Sequence[int]:
return structure.indices_from_symbol(arg)
