[max_dim_diis] type: integer doc: Maximum size of the DIIS extrapolation procedure interface: ezfio,provider,ocaml default: 15 [threshold_diis] type: Threshold doc: Threshold on the convergence of the DIIS error vector during a Hartree-Fock calculation. If 0. is chosen, the square root of thresh_scf will be used. interface: ezfio,provider,ocaml default: 0. [thresh_scf] type: Threshold doc: Threshold on the convergence of the Hartree Fock energy. interface: ezfio,provider,ocaml default: 1.e-10 [n_it_scf_max] type: Strictly_positive_int doc: Maximum number of SCF iterations interface: ezfio,provider,ocaml default: 500 [level_shift] type: Positive_float doc: Energy shift on the virtual MOs to improve SCF convergence interface: ezfio,provider,ocaml default: 0. [scf_algorithm] type: character*(32) doc: Type of SCF algorithm used. Possible choices are [ Simple | DIIS] interface: ezfio,provider,ocaml default: DIIS [mo_guess_type] type: MO_guess doc: Initial MO guess. Can be [ Huckel | HCore ] interface: ezfio,provider,ocaml default: Huckel [energy] type: double precision doc: Calculated HF energy interface: ezfio [frozen_orb_scf] type: logical doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class interface: ezfio,provider,ocaml default: False [no_oa_or_av_opt] type: logical doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals interface: ezfio,provider,ocaml default: False