Enable model training on Hamiltonian matrix, wavefunction coefficients and energy levels. Supporting for mixed training. Enable some output.

[xuan112358]

1. Enable model training on electronic structrue properties:
   only for gamma only now

• In scf_abacus.yaml : scf_abacus/init_scf_abacus

  • deepks_v_delta=1/2 : In SCF step, ABACUS will output files needed. When deepks_v_delta=2, ABACUS will output psialpha.npy and gevdm.npy instead of v_delta_precalc.npy, which largely save memory.

• In params.yaml : train_input : train_args

  • Hamiltonian loss : Set v_delta_factor.
  • Wavefunction coefficients loss : Set psi_factor and psi_occ. It represents psi loss.
    • psi_occ is the number of psi considered in the loss function.
    • If you want to set the same psi_occ for all systems, set it as an integer.
    • Also support setting different psi_occ for systems with different atoms. Set psi_occ as a map, with n_atom as the key and the corresponding psi_occ number as value.
  • Energy level loss : Set band_factor and band_occ. Setting for band_occ is similar to psi_occ.
  • Density matrix loss loss : Set density_m_factor and density_m_occ. This loss term may have more physical implications than psi loss.

• In params.yaml : train_input : data_agrs

  • Psi and energy level are calculated by generalized eigenvalue decomposition, which need to set read_overlap=True.

2. Support for mixed training:

• In params.yaml : train_input : train_args
  • Enable dividing energy loss with n_atom or n_atom^2. Set energy_per_atom=1/2. energy_per_atom=2 is more often used in mixed training.
  • Enable vd_divide_by_nlocal to make v_delta loss similar in magnitude for systems with different number of atoms. Set vd_divide_by_nlocal=True.

3. Enable some output for clarity

• Output detail loss for each loss term.
• In params.yaml : train_input : train_args
  • Enable output detail test loss for each loss term. Set display_detail_test=True. The factors for these output test loss terms are all one.
  • Enable output train & test loss for systems with different atoms separately. Set display_natom_loss=True. Useful for mixed training.