open Qptypes;; open Qputils;; open Core.Std;; module Mo_basis : sig type t = { mo_tot_num : MO_number.t ; mo_label : Non_empty_string.t; mo_occ : Positive_float.t array; mo_coef : MO_coef.t array; } with sexp ;; val read : unit -> t val to_string : t -> string end = struct type t = { mo_tot_num : MO_number.t ; mo_label : Non_empty_string.t; mo_occ : Positive_float.t array; mo_coef : MO_coef.t array; } with sexp ;; let get_default = Qpackage.get_ezfio_default "mo_basis";; let read_mo_label () = if not (Ezfio.has_mo_basis_mo_label ()) then Ezfio.set_mo_basis_mo_label "Unknown" ; Ezfio.get_mo_basis_mo_label () |> Non_empty_string.of_string ;; let read_mo_tot_num () = Ezfio.get_mo_basis_mo_tot_num () |> MO_number.of_int ;; let read_mo_occ () = if not (Ezfio.has_mo_basis_mo_label ()) then begin let elec_alpha_num = Ezfio.get_electrons_elec_alpha_num () and elec_beta_num = Ezfio.get_electrons_elec_beta_num () and mo_tot_num = MO_number.to_int (read_mo_tot_num ()) in let data = Array.init mo_tot_num ~f:(fun i -> if (i Array.to_list in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_tot_num |] ~data:data |> Ezfio.set_mo_basis_mo_occ end; (Ezfio.get_mo_basis_mo_occ () ).Ezfio.data |> Ezfio.flattened_ezfio_data |> Array.map ~f:Positive_float.of_float ;; let read_mo_coef () = (Ezfio.get_mo_basis_mo_coef () ).Ezfio.data |> Ezfio.flattened_ezfio_data |> Array.map ~f:MO_coef.of_float ;; let read () = { mo_tot_num = read_mo_tot_num (); mo_label = read_mo_label () ; mo_occ = read_mo_occ (); mo_coef = read_mo_coef (); } ;; let to_string b = Printf.sprintf " Label of the molecular orbitals :: mo_label = %s Total number of MOs :: mo_tot_num = %s " (Non_empty_string.to_string b.mo_label) (MO_number.to_string b.mo_tot_num) ;; let debug b = Printf.sprintf " mo_label = %s mo_tot_num = \"%s\" mo_occ = %s mo_coef = %s " (Non_empty_string.to_string b.mo_label) (MO_number.to_string b.mo_tot_num) (b.mo_occ |> Array.to_list |> List.map ~f:(Positive_float.to_string) |> String.concat ~sep:", " ) (b.mo_coef |> Array.to_list |> List.map ~f:(MO_coef.to_string) |> String.concat ~sep:", " ) ;; end