Enable Hamiltonian/psi/band training for DeePKS model

[xuan112358]

Background

The current version of ABACUS can only support training DeePKS model on energy, force, stress, bandgap etc. But it can't support training on Hamiltonian, as well as its eigenvalues (band) and eigenvectors (psi), which are important for electronic structure properties.

Describe the solution you'd like

Enable Hamiltonian/psi/band training for DeePKS model

Additional Context

No response

[hongriTianqi]

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• [ ] Write unit tests and integration tests for the feature.
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• [ ] Perform code review and address any issues.
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