pymatgen.io.wannier90 module¶
Modules for working with wannier90 input and output.
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class
Unk
(ik: int, data: numpy.ndarray)[source]¶ Bases:
object
Object representing the data in a UNK file.
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ik
¶ int index of kpoint for this file
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data
¶ 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.
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is_noncollinear
¶ bool that specifies if data is from a noncollinear calculation
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nbnd
¶ int number of bands in data
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ng
¶ 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
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property
data
¶ 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
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static
from_file
(filename: str) → object[source]¶ Reads the UNK data from file.
- Parameters
filename (str) – path to UNK file to read
- Returns
Unk object
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ik
: int¶
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is_noncollinear
: bool¶
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nbnd
: int¶
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ng
: Sequence[int]¶
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