penalty.yaml

# overwriting the base config
n_iter: 5

# adding penalty
scf_input: # can also be specified by a separete file
  basis: ccpvdz
  # this is for force training
  dump_fields: [e_base, e_tot, dm_eig, conv, f_base, f_tot, grad_vx, l_f_delta, l_e_delta]
  verbose: 1
  mol_args:
    incore_anyway: True
  scf_args:
    conv_tol: 1e-6
    conv_tol_grad: 1e-2
    level_shift: 0.1
    diis_space: 20
    conv_check: false # pyscf conv_check has a bug
  penalty_terms:
    # Coulomb loss as penalty, random strength 
    - type: coulomb
      required_labels: dm # where the label is stored (sysfolder/dm.npy)
      strength: 1 # can be larger, like 5 
      random: true # actual strength vary between [0, strength]