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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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question about 'phiVdphi' #1

Closed pJahad closed 2 years ago

pJahad commented 2 years ago

Thank you for publishing the wonderful code.

I would like to ask about the meaning of variable 'phiVdphi'. I believe this physical quantity was not even mentioned in the DeepH paper. If this is something that can be output from OpenMX, I would appreciate knowing how to make it.

mzjb commented 2 years ago

Thanks for your interest in our code. 'phiVdphi' is a feature under development. It is not related to what is mentioned in the DeepH paper and is not an output of OpenMX.

pJahad commented 2 years ago

Thank you for the reply! I understand that it is under development and looking forward to a future publication.