scf_input.yaml

basis: ccpvdz
model_file: model.pth
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
#penalty_terms:
#  - type: coulomb
#    required_labels: dm
#    strength: 1
#    random: true