diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index fb0aef7f..0cc47f63 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -13,6 +13,7 @@ module Determinants_by_hand : sig psi_coef : Det_coef.t array; psi_det : Determinant.t array; state_average_weight : Positive_float.t array; + mo_label : MO_label.t; } [@@deriving sexp] val read : ?full:bool -> unit -> t option val write : ?force:bool -> t -> unit @@ -34,11 +35,21 @@ end = struct psi_coef : Det_coef.t array; psi_det : Determinant.t array; state_average_weight : Positive_float.t array; + mo_label : MO_label.t; } [@@deriving sexp] ;; let get_default = Qpackage.get_ezfio_default "determinants";; + let read_mo_label () = + if not (Ezfio.has_determinants_mo_label ()) then + if Ezfio.has_mo_basis_mo_label () then ( + let label = Ezfio.get_mo_basis_mo_label () in + Ezfio.set_determinants_mo_label label) ; + Ezfio.get_determinants_mo_label () + |> MO_label.of_string + ;; + let read_n_int () = if not (Ezfio.has_determinants_n_int()) then Ezfio.get_mo_basis_mo_num () @@ -222,7 +233,7 @@ end = struct and n_states = States_number.to_int n_states in - let r = + let r = Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| n_det ; n_states |] ~data:c in Ezfio.set_determinants_psi_coef r; @@ -283,19 +294,23 @@ end = struct |> Array.concat |> Array.to_list in - let r = + let r = Ezfio.ezfio_array_of_list ~rank:3 ~dim:[| N_int_number.to_int n_int ; 2 ; Det_number.to_int n_det |] ~data:data in Ezfio.set_determinants_psi_det r; Ezfio.set_determinants_psi_det_qp_edit r ;; + let write_mo_label a = + MO_label.to_string a + |> Ezfio.set_determinants_mo_label + let read ?(full=true) () = let n_det_qp_edit = read_n_det_qp_edit () in let n_det = read_n_det () in - let read_only = + let read_only = if full then false else n_det_qp_edit <> n_det in @@ -311,6 +326,7 @@ end = struct psi_det = read_psi_det ~read_only () ; n_states = read_n_states () ; state_average_weight = read_state_average_weight () ; + mo_label = read_mo_label () ; } with _ -> None else @@ -328,6 +344,7 @@ end = struct psi_det ; n_states ; state_average_weight ; + mo_label ; } = write_n_int n_int ; write_bit_kind bit_kind; @@ -340,7 +357,9 @@ end = struct write_psi_coef ~n_det:n_det ~n_states:n_states psi_coef ; write_psi_det ~n_int:n_int ~n_det:n_det psi_det end; - write_state_average_weight state_average_weight + write_state_average_weight state_average_weight ; + write_mo_label mo_label ; + () ;; @@ -439,7 +458,7 @@ psi_det = %s in (* Split into header and determinants data *) - let idx = + let idx = match String_ext.substr_index r ~pos:0 ~pattern:"\nDeterminants" with | Some x -> x | None -> assert false @@ -545,6 +564,8 @@ psi_det = %s let bitkind = Printf.sprintf "(bit_kind %d)" (Lazy.force Qpackage.bit_kind |> Bit_kind.to_int) + and mo_label = + Printf.sprintf "(mo_label %s)" (MO_label.to_string @@ read_mo_label ()) and n_int = Printf.sprintf "(n_int %d)" (N_int_number.get_max ()) and n_states = @@ -553,7 +574,7 @@ psi_det = %s Printf.sprintf "(n_det_qp_edit %d)" (Det_number.to_int @@ read_n_det_qp_edit ()) in let s = - String.concat "" [ header ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ] + String.concat "" [ header ; mo_label ; bitkind ; n_int ; n_states ; psi_coef ; psi_det ; n_det_qp_edit ] in diff --git a/src/trexio/EZFIO.cfg b/src/trexio/EZFIO.cfg index 8c11478e..88828520 100644 --- a/src/trexio/EZFIO.cfg +++ b/src/trexio/EZFIO.cfg @@ -18,7 +18,7 @@ default: True [export_mos] type: logical -doc: If True, export basis set and AOs +doc: If True, export MO coefficients interface: ezfio, ocaml, provider default: True