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Searched refs:get_sites_in_sphere (Results 1 – 10 of 10) sorted by relevance

/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/defects/
H A Dcore.py175 defect_structure.get_sites_in_sphere(defect_site.coords, 0.1, include_index=True),
191 periodic_struc.get_sites_in_sphere(self.site.coords, 0.1, include_index=True),
221 self.bulk_structure.get_sites_in_sphere(self.site.coords, 0.1, include_index=True),
262 defect_structure.get_sites_in_sphere(defect_site.coords, 0.1, include_index=True),
285 periodic_struc.get_sites_in_sphere(self.site.coords, 0.1, include_index=True),
302 self.bulk_structure.get_sites_in_sphere(self.site.coords, 0.1, include_index=True),
408 periodic_struc.get_sites_in_sphere(self.site.coords, 0.1, include_index=True),
H A Dgenerators.py90 … site_index = self.structure.get_sites_in_sphere(vac_site[0].coords, 0.1, include_index=True)[0][2]
281 site_index = self.defect.bulk_structure.get_sites_in_sphere(
H A Dutils.py198 blk_close_sites = struct_blk.get_sites_in_sphere(pos, 5, include_index=True)
200 def_close_sites = struct_def.get_sites_in_sphere(pos, 5, include_index=True)
328 …if len(struct_w_inter.get_sites_in_sphere(struct_w_inter.sites[natoms - 1].coords, doverlap)) == 1:
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/ferroelectricity/
H A Dpolarization.py127 ns = self.get_sites_in_sphere(coords, r, include_index=True)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/core/
H A Dstructure.py1160 def get_sites_in_sphere( member in IStructure
1251 …nn = self.get_sites_in_sphere(site.coords, r, include_index=include_index, include_image=include_i…
1641 …outer = self.get_sites_in_sphere(origin, r + dr, include_index=include_index, include_image=includ…
2840 def get_sites_in_sphere(self, pt: ArrayLike, r: float) -> List[Neighbor]: member in IMolecule
2870 nns = self.get_sites_in_sphere(site.coords, r)
2886 outer = self.get_sites_in_sphere(origin, r + dr)
/dports/science/py-abipy/abipy-0.9.0/abipy/core/
H A Dfields.py662 sites = structure.get_sites_in_sphere(pt=rpoint, r=maxr, include_index=True)
744 sites = structure.get_sites_in_sphere(pt=rpoint, r=maxr, include_index=True)
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/analysis/
H A Dpath_finder.py468 … d_f = sorted(s.get_sites_in_sphere(coords_f, s.lattice.a), key=lambda x: x[1])[0][1]
H A Dstructure_analyzer.py100 neighbors = structure.get_sites_in_sphere(center.coords, self.cutoff)
H A Dlocal_env.py714 neighbors = structure.get_sites_in_sphere(center.coords, cutoff)
2886 … neighsitestmp = [i[0] for i in structure.get_sites_in_sphere(centsite.coords, self._cutoff)]
/dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/lobster/
H A Dlobsterenv.py736 neighbors_by_distance_start = self.structure.get_sites_in_sphere(