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
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