def get_nn_info(self, structure: Structure, n: int) -> List[Dict]:
"""
Get all near-neighbor sites as well as the associated image locations
and weights of the site with index n using the closest neighbor
distance-based method.
Args:
structure (Structure): input structure.
n (int): index of site for which to determine near
neighbors.
Returns:
(list of tuples (Site, array, float)):
tuples, each one of which represents a neighbor site, its image location,
and its weight.
"""
site = structure[n]
neighs_dists = structure.get_neighbors(site, self.cutoff)
siw = []
for nn in neighs_dists:
siw.append({
"site": nn,
"image": self._get_image(structure, nn),
"weight": nn.nn_distance,
"site_index": self._get_original_site(structure, nn),
})
return siw
def get_coordination_distances(structure: Structure,
atom_index: int,
cutoff: float) -> dict:
"""Calculated the coordination environment at the given atomic index.
Args:
structure (Structure):
pmg Structure class object
atom_index (int):
The atomic index
cutoff (float):
Radius of a sphere in which atoms are considered as neighbors
Return:
Dict composed of specie name keys and distance list.
E.g., {"Mg": [1.82, 1.82, 1.82, 1.82], ..}
"""
neighbors = structure.get_neighbors(
structure.sites[atom_index], cutoff, include_index=True)
coordination_distances = defaultdict(list)
for n in neighbors:
# remove oxidation state from species_string, e.g., Mg2+ -> Mg
specie = ''.join([i for i in str(n._species) if i.isalpha()])
# float is needed as the numpy.float is not compatible with the
# combination of OrderedDict and yaml. Otherwise, the interstitial.yaml
# shows ugly printing.
coordination_distances[specie].append(round(float(n[1]), 2))
for distances in coordination_distances.values():
distances.sort()
return dict(coordination_distances)
def _calc_recip(self):
"""
Perform the reciprocal space summation. Calculates the quantity
E_recip = 1/(2PiV) sum_{G < Gmax} exp(-(G.G/4/eta))/(G.G) S(G)S(-G) where
S(G) = sum_{k=1,N} q_k exp(-i G.r_k)
S(G)S(-G) = |S(G)|**2
This method is heavily vectorized to utilize numpy's C backend for speed.
"""
numsites = self._s.num_sites
prefactor = 2 * pi / self._vol
erecip = np.zeros((numsites, numsites))
forces = np.zeros((numsites, 3))
coords = self._coords
recip = Structure(self._s.lattice.reciprocal_lattice, ["H"], [np.array([0, 0, 0])])
recip_nn = recip.get_neighbors(recip[0], self._gmax)
for (n, dist) in recip_nn:
gvect = n.coords
gsquare = np.linalg.norm(gvect) ** 2
expval = exp(-1.0 * gsquare / (4.0 * self._eta))
gvect_tile = np.tile(gvect, (numsites, 1))
gvectdot = np.sum(gvect_tile * coords, 1)
#calculate the structure factor
sfactor = np.zeros((numsites, numsites))
sreal = 0.0
simag = 0.0
for i in xrange(numsites):
qi = self._oxi_states[i]
g_dot_i = gvectdot[i]
sfactor[i, i] = qi * qi
sreal += qi * cos(g_dot_i)
simag += qi * sin(g_dot_i)
for j in xrange(i + 1, numsites):
qj = self._oxi_states[j]
exparg = g_dot_i - gvectdot[j]
cosa = cos(exparg)
sina = sin(exparg)
sfactor[i, j] = qi * qj * (cosa + sina)
"""
Uses the property that when sitei and sitej are switched,
exparg' == - exparg. This implies
cos (exparg') = cos (exparg) and
sin (exparg') = - sin (exparg)
Halves all computations.
"""
sfactor[j, i] = qi * qj * (cosa - sina)
erecip += expval / gsquare * sfactor
pref = 2 * expval / gsquare * np.array(self._oxi_states)
factor = prefactor * pref * (sreal * np.sin(gvectdot) - simag * np.cos(gvectdot)) * EwaldSummation.CONV_FACT
forces += np.tile(factor, (3, 1)).transpose() * gvect_tile
return (erecip * prefactor * EwaldSummation.CONV_FACT , forces)
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
