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mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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Update dense_calc.py #43

Closed Ting-Bao closed 1 year ago

Ting-Bao commented 1 year ago

to avoid error on single-atom case

Ting-Bao commented 1 year ago

There are bugs for dense diagnonalization in the python implementation.