quantum_package/ocaml/qp_find_pi_space.ml

open Core
open Qputils
open Qptypes

let run ?(sym="None") ezfio_filename =
  Ezfio.set_file ezfio_filename ;

  let aos = 
    match Input.Ao_basis.read () with
    | Some aos -> aos
    | None -> failwith "Unable to read AOs"
  and mos = 
    match Input.Mo_basis.read () with
    | Some mos -> mos
    | None -> failwith "Unable to read MOs"
  in
  let rec find_power symmetry accu = function
    | -1 -> accu
    | i  -> let new_accu = 
              if aos.Input.Ao_basis.ao_power.(i) = symmetry then (i::accu) 
              else accu
           in
           find_power symmetry new_accu (i-1)
  and n =
    (AO_number.to_int aos.Input.Ao_basis.ao_num) 
  and m =
    (MO_number.to_int mos.Input.Mo_basis.mo_tot_num) 
  and one  = Positive_int.of_int 1
  and zero =  Positive_int.of_int 0
  in

  (* Indices of the px, py and pz AOs *)
  let x_indices =
    find_power Symmetry.Xyz.{x=one  ; y=zero ; z=zero} [] (n-1)
  and y_indices =
    find_power Symmetry.Xyz.{x=zero ; y=one  ; z=zero} [] (n-1)
  and z_indices =
    find_power Symmetry.Xyz.{x=zero ; y=zero ; z=one } [] (n-1)
  in

  (* Compute the relative weight of each MO on the px, py, pz spaces *)
  let compute_weight mo_i list_aos =
    let num =
       List.fold_left ~f:(fun s i -> s +. (MO_coef.to_float @@ mos.Input.Mo_basis.mo_coef.(mo_i).(i)) ** 2.) ~init:0. list_aos
    and denom =
       Array.fold ~f:(fun s x -> s +. (MO_coef.to_float x) ** 2.) ~init:0. mos.Input.Mo_basis.mo_coef.(mo_i) 
    in
    num /. denom
  in
  let result = 
    Array.init ~f:(fun mo_i -> 
      (mo_i+1,
      compute_weight mo_i x_indices,
      compute_weight mo_i y_indices,
      compute_weight mo_i z_indices) ) m
    |> Array.to_list
  in

  let pi, sigma =
    let rec aux test_xyz (accu_pi: int list) (accu_sigma: int list) = function
    | [] -> (List.rev accu_pi, List.rev accu_sigma)
    | (mo_i,x,y,z)::rest ->
        if test_xyz (x,y,z) then
           aux test_xyz (mo_i::accu_pi) accu_sigma rest
         else
           aux test_xyz accu_pi (mo_i::accu_sigma) rest
    in
    match sym with
    | "x" | "X" -> aux (fun (x,y,z) -> (x>y && x>z)) [] [] result
    | "y" | "Y" -> aux (fun (x,y,z) -> (y>x && y>z)) [] [] result
    | "z" | "Z" -> aux (fun (x,y,z) -> (z>x && z>y)) [] [] result
    | _         -> ([],[])
  in

  match sym with
  | "x" | "X"  | "y" | "Y"  | "z" | "Z" -> 
      begin
        Printf.printf "Pi: [";
        List.iter ~f:(fun mo_i -> Printf.printf "%d," mo_i) pi;
        Printf.printf "\b]\n\nSigma: [";
        List.iter ~f:(fun mo_i -> Printf.printf "%d," mo_i) sigma;
        Printf.printf "\b]\n"
      end
  | _ -> List.iter ~f:(fun (mo_i,x,y,z) -> Printf.printf "%d: (%f,%f,%f)\n" mo_i x y z) result
  




let spec =
  let open Command.Spec in
  empty
  +> flag "sym" (optional string) ~doc:"{x,y,z} Axis perpendicular to the plane"
  +> anon ("ezfio_filename" %: string)


let command =
    Command.basic
    ~summary: "Quantum Package command"
    ~readme:(fun () ->
     "Find all the pi molecular orbitals to create a pi space.
     ")
    spec
    (fun sym ezfio_filename () -> run ?sym ezfio_filename )


let () =
    Command.run command