[N_states] type: States_number doc: Number of states to consider interface: input default: 1 [N_det_max_jacobi] type: Strictly_positive_int doc: Maximum number of determinants diagonalized by Jacobi interface: input default: 1000 [read_wf] type: logical doc: If true, read the wave function from the EZFIO file interface: input default: False [only_single_double_dm] type: logical doc: If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements interface: input default: False [s2_eig] type: logical doc: Force the wave function to be an eigenfunction of S^2 interface: input default: False [threshold_generators] type: Threshold doc: Thresholds on generators (fraction of the norm) interface: input default: 0.99 [threshold_selectors] type: Threshold doc: Thresholds on selectors (fraction of the norm) interface: input default: 0.999 # Only create the ezfio_config, (no Input_* and no PROVIDER) [n_states_diag] type: integer doc: n_states_diag interface: Ocaml [n_int] interface: OCaml doc: n_int type: N_int_number [bit_kind] interface: OCaml doc: bit_kind type: Bit_kind [mo_label] interface: OCaml doc: o_label type: character*(64) [n_det] interface: OCaml doc: n_det type: integer [psi_coef] interface: OCaml doc: psi_coef type: double precision size: (determinants_n_det,determinants_n_states) [psi_det] interface: OCaml doc: psi_det type: integer*8 size: (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det) [det_num] interface: OCaml doc: det_num type: integer [det_occ] interface: OCaml doc: det_occ type: integer size: (electrons_elec_alpha_num,determinants_det_num,2) [det_coef] interface: OCaml doc: det_coef type: double precision size: (determinants_det_num) [expected_s2] interface: OCaml doc: expcted_s2 type: double precision