open Qptypes;; open Qputils;; open Core.Std;; module Mo_basis : sig type t = { mo_tot_num : MO_number.t ; mo_label : MO_label.t; mo_occ : MO_occ.t array; mo_coef : (MO_coef.t array) array; } with sexp ;; val read : unit -> t option val to_string : t -> string val to_rst : t -> Rst_string.t end = struct type t = { mo_tot_num : MO_number.t ; mo_label : MO_label.t; mo_occ : MO_occ.t array; mo_coef : (MO_coef.t array) 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 "None" ; Ezfio.get_mo_basis_mo_label () |> MO_label.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.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () ) |> Array.map ~f:MO_occ.of_float ;; let read_mo_coef () = let a = Ezfio.get_mo_basis_mo_coef () |> Ezfio.flattened_ezfio |> Array.map ~f:MO_coef.of_float in let mo_tot_num = read_mo_tot_num () |> MO_number.to_int in let ao_num = (Array.length a)/mo_tot_num in Array.init mo_tot_num ~f:(fun j -> Array.sub ~pos:(j*ao_num) ~len:(ao_num) a ) ;; let read () = if (Ezfio.has_mo_basis_mo_tot_num ()) then Some { mo_tot_num = read_mo_tot_num (); mo_label = read_mo_label () ; mo_occ = read_mo_occ (); mo_coef = read_mo_coef (); } else None ;; let mo_coef_to_string mo_coef = let ao_num = Array.length mo_coef.(0) and mo_tot_num = Array.length mo_coef in let rec print_five imin imax = match (imax-imin+1) with | 1 -> let header = [ Printf.sprintf " #%15d" (imin+1) ; ] in let new_lines = List.init ao_num ~f:(fun i -> Printf.sprintf " %3d %15.10f " (i+1) (MO_coef.to_float mo_coef.(imin ).(i)) ) in header @ new_lines | 2 -> let header = [ Printf.sprintf " #%15d %15d" (imin+1) (imin+2) ; ] in let new_lines = List.init ao_num ~f:(fun i -> Printf.sprintf " %3d %15.10f %15.10f" (i+1) (MO_coef.to_float mo_coef.(imin ).(i)) (MO_coef.to_float mo_coef.(imin+1).(i)) ) in header @ new_lines | 3 -> let header = [ Printf.sprintf " #%15d %15d %15d" (imin+1) (imin+2) (imin+3); ] in let new_lines = List.init ao_num ~f:(fun i -> Printf.sprintf " %3d %15.10f %15.10f %15.10f" (i+1) (MO_coef.to_float mo_coef.(imin ).(i)) (MO_coef.to_float mo_coef.(imin+1).(i)) (MO_coef.to_float mo_coef.(imin+2).(i)) ) in header @ new_lines | 4 -> let header = [ Printf.sprintf " #%15d %15d %15d %15d" (imin+1) (imin+2) (imin+3) (imin+4) ; ] in let new_lines = List.init ao_num ~f:(fun i -> Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f" (i+1) (MO_coef.to_float mo_coef.(imin ).(i)) (MO_coef.to_float mo_coef.(imin+1).(i)) (MO_coef.to_float mo_coef.(imin+2).(i)) (MO_coef.to_float mo_coef.(imin+3).(i)) ) in header @ new_lines | 5 -> let header = [ Printf.sprintf " #%15d %15d %15d %15d %15d" (imin+1) (imin+2) (imin+3) (imin+4) (imin+5) ; ] in let new_lines = List.init ao_num ~f:(fun i -> Printf.sprintf " %3d %15.10f %15.10f %15.10f %15.10f %15.10f" (i+1) (MO_coef.to_float mo_coef.(imin ).(i)) (MO_coef.to_float mo_coef.(imin+1).(i)) (MO_coef.to_float mo_coef.(imin+2).(i)) (MO_coef.to_float mo_coef.(imin+3).(i)) (MO_coef.to_float mo_coef.(imin+4).(i)) ) in header @ new_lines | _ -> assert false in let rec create_list accu i = if (i+4 < mo_tot_num) then create_list ( (print_five i (i+3) |> String.concat ~sep:"\n")::accu ) (i+4) else (print_five i (mo_tot_num-1) |> String.concat ~sep:"\n")::accu |> List.rev in create_list [] 0 |> String.concat ~sep:"\n\n" ;; let to_rst b = Printf.sprintf " Label of the molecular orbitals :: mo_label = %s Total number of MOs :: mo_tot_num = %s MO coefficients :: %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_tot_num) (mo_coef_to_string b.mo_coef) |> Rst_string.of_string ;; let to_string b = Printf.sprintf " mo_label = %s mo_tot_num = \"%s\" mo_occ = %s mo_coef = %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_tot_num) (b.mo_occ |> Array.to_list |> List.map ~f:(MO_occ.to_string) |> String.concat ~sep:", " ) (b.mo_coef |> Array.map ~f:(fun x-> Array.map ~f:MO_coef.to_string x |> String.concat_array ~sep:"," ) |> String.concat_array ~sep:"\n" ) ;; end