tbplas.gen_reciprocal_vectors

tbplas.gen_reciprocal_vectors(lat_vec: ndarray) → ndarray

Generate reciprocal lattice vectors from real-space lattice vectors.

We evaluate reciprocal lattice vectors following

dot_product(a_i, b_j) = 2 * pi * delta_{ij}

The formulae based on cross-products are not robust in some cases.

Parameters:

lat_vec – (3, 3) float64 array Cartesian coordinates of real-space lattice vectors, with each ROW being a vector

Returns:

(3, 3) float64 array Cartesian coordinates of reciprocal lattice vectors, with each ROW being a vector. The unit is inverse to the unit of real-space lattice vectors.