pymatgen.io.wannier90 module
Modules for working with wannier90 input and output.
- class Unk(ik: int, data: ndarray)[source]
Bases:
object
Object representing the data in a UNK file.
- data[source]
numpy.ndarray that contains the wavefunction data for in the UNK file. The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.
- ng[source]
sequence of three integers that correspond to the grid size of the given data. The definition is ng = (ngx, ngy, ngz).
Initialize Unk class.
- Parameters:
ik (int) – index of the kpoint UNK file is for
data (np.ndarray) – data from the UNK file that has shape (nbnd, ngx, ngy, ngz) or (nbnd, 2, ngx, ngy, ngz) if noncollinear
- property data: ndarray[source]
contains the wavefunction data for in the UNK file. The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.
- Type:
np.ndarray