Update preprocess.py for magmon from abacus

mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

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Update preprocess.py for magmon from abacus #73

Closed Lonya0 closed 6 months ago

Lonya0 commented 6 months ago

preprocess with a magmom.txt was only available to interface == openmx, so I add some code to automately readin ABACUS STRU file to output magmom.txt as well. Codes was tested and works.