calc_phasematrix distance vectors instead of shift vectors

[JonathanSchmidt1]

Hello, I was looking through the code as it is a very instructive code and I noticed that you were using the dist_mat_vec matrix which I assumed to be the distances between the different atoms/shifted cells in the calc_g method that calculates the phase-matrix. line 1062 in pysktb.py dist_vec = dist_mat_vec[image_ind, atom_1_i,atom_2_i, :] phase = np.exp(2. * np.pi * 1j * np.dot(kpt_cart, dist_vec))

As far as I know we normally use the shift vectors of the translated cells, i.e. translations vectors of the lattice, in this place (e.g. eq. 71 https://arxiv.org/pdf/0910.5861.pdf ) and not the distances of the atoms between each other. It would be great if you could clear up this question.