How to calculate abacus's neighbor list?

[zx-ml]

Details

Hello, I am using the numerical orbital "H_gga_6au_100Ry_2s1p.orb" and want to calculate H(R) and S(R). Unlike openmx whose matrix output is displayed according to edge index, abacus outputs matrix in cell shift. Therefore, I just want to know how can I infer abacus neighbor list using ase.neighborlist.neighbor_list so that I can convert H(R) into edge-index?

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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