tbplas.reshape_prim_cell

tbplas.reshape_prim_cell(prim_cell: PrimitiveCell, lat_frac: ndarray, delta: float = 1e-05) → PrimitiveCell

Reshape primitive cell to given lattice vectors. :param prim_cell: primitive cell from which the reshaped cell is constructed :param lat_frac: (3, 3) float64 array

FRACTIONAL coordinates of lattice vectors of reshaped cell in basis vectors of primitive cell

Parameters:

delta – small displacement added to orbital positions such that orbitals fall on cell borders will not be clipped

Returns:

reshaped cell