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calc_phasematrix distance vectors instead of shift vectors #2

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JonathanSchmidt1 opened this issue May 20, 2021 · 0 comments
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@JonathanSchmidt1
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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.

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