pythtb.io.w90.W90Dataset#
- class W90Dataset(prefix, root, lat_cart, centres_xyz, centres_red, num_wan, ham_r, kpath_nodes_red=None, kpath_labels=None, bands_k_red=None, bands_ene_ev=None, meta=None)[source]#
Dataclass for Wannier90 data.
- Attributes:
- prefixstr
Wannier90 run prefix.
- rootpathlib.Path
Directory containing the output files.
- lat_cartnumpy.ndarray
Cartesian lattice vectors with shape
(3, 3)in angstroms.- centres_xyznumpy.ndarray
Wannier centres in Cartesian coordinates
(num_wan, 3).- centres_rednumpy.ndarray
Wannier centres in reduced coordinates
(num_wan, 3).- num_wanint
Number of Wannier functions in the dataset.
- ham_rdict[tuple[int, int, int], HRBlock]
Mapping from lattice vectors
Rto their Hamiltonian blocks.- kpath_nodes_rednumpy.ndarray | None
Reduced coordinates of the
kpoint_pathnodes, if present.- kpath_labelslist[str] | None
Labels corresponding to
kpath_nodes_red.- bands_k_rednumpy.ndarray | None
Reduced k-points from Wannier90 band interpolation.
- bands_ene_evnumpy.ndarray | None
Interpolated band energies (eV) matching
bands_k_red.- metadict | None
Additional metadata such as spreads or window definitions.