tbplas.reshape_prim_cell

tbplas.reshape_prim_cell(prim_cell: PrimitiveCell, lat_frac: ndarray, delta: float = 0.01, pos_tol: float = 1e-05) → PrimitiveCell

Reshape primitive cell to given lattice vectors.

Parameters:

• prim_cell – primitive cell from which the reshaped cell is constructed

• lat_frac – (3, 3) float64 array FRACTIONAL coordinates of lattice vectors of reshaped cell in basis vectors of primitive cell

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

• pos_tol – tolerance on positions for identifying equivalent orbitals

Returns:

reshaped cell

Raises:

LatVecError – if shape of lat_frac.shape is not (3, 3)