open Qptypes open Qputils open Sexplib.Std module Mo_basis : sig type t = { mo_num : MO_number.t ; mo_label : MO_label.t; mo_class : MO_class.t array; mo_occ : MO_occ.t array; mo_coef : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option; ao_md5 : MD5.t; } [@@deriving sexp] val read : unit -> t option val write : t -> unit val reorder : t -> int array -> t val to_string : t -> string val to_rst : t -> Rst_string.t end = struct type t = { mo_num : MO_number.t ; mo_label : MO_label.t; mo_class : MO_class.t array; mo_occ : MO_occ.t array; mo_coef : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option; ao_md5 : MD5.t; } [@@deriving 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 reorder b ordering = { b with mo_coef = Array.map (fun mo -> Array.init (Array.length mo) (fun i -> mo.(ordering.(i))) ) b.mo_coef ; mo_coef_imag = match b.mo_coef_imag with | None -> None | Some x -> Some ( Array.map (fun mo -> Array.init (Array.length mo) (fun i -> mo.(ordering.(i))) ) x ) } let read_ao_md5 () = let ao_md5 = match (Input_ao_basis.Ao_basis.read ()) with | None -> failwith "Unable to read AO basis" | Some result -> Input_ao_basis.Ao_basis.to_md5 result in let result = if not (Ezfio.has_mo_basis_ao_md5 ()) then begin MD5.to_string ao_md5 |> Ezfio.set_mo_basis_ao_md5 end; Ezfio.get_mo_basis_ao_md5 () |> MD5.of_string in if (ao_md5 <> result) then failwith "The current MOs don't correspond to the current AOs."; result let read_mo_num () = let elec_alpha_num = Ezfio.get_electrons_elec_alpha_num () in let result = Ezfio.get_mo_basis_mo_num () in if result < elec_alpha_num then failwith "More alpha electrons than MOs"; MO_number.of_int result let read_mo_class () = if not (Ezfio.has_mo_basis_mo_class ()) then begin let mo_num = MO_number.to_int (read_mo_num ()) in let data = Array.init mo_num (fun _ -> MO_class.(to_string (Active []))) |> Array.to_list in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data:data |> Ezfio.set_mo_basis_mo_class end; Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_class () ) |> Array.map MO_class.of_string 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_num = MO_number.to_int (read_mo_num ()) in let data = Array.init mo_num (fun i -> if (i Array.to_list in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data:data |> Ezfio.set_mo_basis_mo_occ end; Ezfio.flattened_ezfio (Ezfio.get_mo_basis_mo_occ () ) |> Array.map MO_occ.of_float let read_mo_coef () = let a = Ezfio.get_mo_basis_mo_coef () |> Ezfio.flattened_ezfio |> Array.map MO_coef.of_float in let mo_num = read_mo_num () |> MO_number.to_int in let ao_num = (Array.length a)/mo_num in Array.init mo_num (fun j -> Array.sub a (j*ao_num) (ao_num) ) let read_mo_coef_imag () = if Ezfio.has_mo_basis_mo_coef_imag () then let a = Ezfio.get_mo_basis_mo_coef_imag () |> Ezfio.flattened_ezfio |> Array.map MO_coef.of_float in let mo_num = read_mo_num () |> MO_number.to_int in let ao_num = (Array.length a)/mo_num in Some (Array.init mo_num (fun j -> Array.sub a (j*ao_num) (ao_num) ) ) else None let read () = if (Ezfio.has_mo_basis_mo_num ()) then Some { mo_num = read_mo_num (); mo_label = read_mo_label () ; mo_class = read_mo_class (); mo_occ = read_mo_occ (); mo_coef = read_mo_coef (); mo_coef_imag = read_mo_coef_imag (); ao_md5 = read_ao_md5 (); } else None let mo_coef_to_string mo_coef = (*TODO : add imaginary part here *) let ao_num = Array.length mo_coef.(0) and mo_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 (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 (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 (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 (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 (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_num) then create_list ( (print_five i (i+3) |> String.concat "\n")::accu ) (i+4) else (print_five i (mo_num-1) |> String.concat "\n")::accu |> List.rev in create_list [] 0 |> String.concat "\n\n" let to_rst b = Printf.sprintf " Label of the molecular orbitals :: mo_label = %s Total number of MOs :: mo_num = %s MO coefficients :: %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_num) (mo_coef_to_string b.mo_coef) |> Rst_string.of_string let to_string b = (*TODO : add imaginary part here *) Printf.sprintf " mo_label = \"%s\" mo_num = %s mo_clas = %s mo_occ = %s mo_coef = %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_num) (b.mo_class |> Array.to_list |> List.map (MO_class.to_string) |> String.concat ", " ) (b.mo_occ |> Array.to_list |> List.map (MO_occ.to_string) |> String.concat ", " ) (b.mo_coef |> Array.map (fun x-> Array.map MO_coef.to_string x |> Array.to_list |> String.concat "," ) |> Array.to_list |> String.concat "\n" ) let write_mo_num n = MO_number.to_int n |> Ezfio.set_mo_basis_mo_num let write_mo_label a = MO_label.to_string a |> Ezfio.set_mo_basis_mo_label let write_mo_class a = let mo_num = Array.length a in let data = Array.map MO_class.to_string a |> Array.to_list in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data |> Ezfio.set_mo_basis_mo_class let write_mo_occ a = let mo_num = Array.length a in let data = Array.map MO_occ.to_float a |> Array.to_list in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| mo_num |] ~data |> Ezfio.set_mo_basis_mo_occ let write_md5 a = MD5.to_string a |> Ezfio.set_mo_basis_ao_md5 let write_mo_coef a = let mo_num = Array.length a in let ao_num = Array.length a.(0) in let data = Array.map (fun mo -> Array.map MO_coef.to_float mo |> Array.to_list) a |> Array.to_list |> List.concat in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data |> Ezfio.set_mo_basis_mo_coef let write_mo_coef_imag a = match a with | None -> () | Some a -> begin let mo_num = Array.length a in let ao_num = Array.length a.(0) in let data = Array.map (fun mo -> Array.map MO_coef.to_float mo |> Array.to_list) a |> Array.to_list |> List.concat in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; mo_num |] ~data |> Ezfio.set_mo_basis_mo_coef_imag end let write { mo_num : MO_number.t ; mo_label : MO_label.t; mo_class : MO_class.t array; mo_occ : MO_occ.t array; mo_coef : (MO_coef.t array) array; mo_coef_imag : (MO_coef.t array) array option; ao_md5 : MD5.t; } = write_mo_num mo_num; write_mo_label mo_label; write_mo_class mo_class; write_mo_occ mo_occ; write_mo_coef mo_coef; write_mo_coef_imag mo_coef_imag; write_md5 ao_md5 end