quantum_package/ocaml/Input_ao_basis.ml

open Qptypes;;
open Qputils;;
open Core;;

module Ao_basis : sig
  type t = 
    { ao_basis        : AO_basis_name.t;
      ao_num          : AO_number.t ;
      ao_prim_num     : AO_prim_number.t array;
      ao_prim_num_max : AO_prim_number.t;
      ao_nucl         : Nucl_number.t array;
      ao_power        : Symmetry.Xyz.t array;
      ao_coef         : AO_coef.t array;
      ao_expo         : AO_expo.t array;
      ao_cartesian    : bool;
    } [@@deriving sexp]
  ;;
  val read : unit -> t option
  val to_string : t -> string
  val to_basis  : t -> Basis.t
  val write  : t -> unit
  val to_md5 : t -> MD5.t
  val to_rst : t -> Rst_string.t
end = struct
  type t = 
    { ao_basis        : AO_basis_name.t;
      ao_num          : AO_number.t ;
      ao_prim_num     : AO_prim_number.t array;
      ao_prim_num_max : AO_prim_number.t;
      ao_nucl         : Nucl_number.t array;
      ao_power        : Symmetry.Xyz.t array;
      ao_coef         : AO_coef.t array;
      ao_expo         : AO_expo.t array;
      ao_cartesian    : bool;
    } [@@deriving sexp]
  ;;

  let get_default = Qpackage.get_ezfio_default "ao_basis";;

  let read_ao_basis () = 
    Ezfio.get_ao_basis_ao_basis ()
    |> AO_basis_name.of_string
  ;;

  let read_ao_num () =
    Ezfio.get_ao_basis_ao_num ()
    |> AO_number.of_int
  ;;

  let read_ao_prim_num () =
    Ezfio.get_ao_basis_ao_prim_num () 
    |> Ezfio.flattened_ezfio
    |> Array.map ~f:AO_prim_number.of_int
  ;;

  let read_ao_prim_num_max () =
    Ezfio.get_ao_basis_ao_prim_num ()
    |> Ezfio.flattened_ezfio
    |> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
    |> AO_prim_number.of_int
  ;;

  let read_ao_nucl () =
    let nmax = Nucl_number.get_max () in
    Ezfio.get_ao_basis_ao_nucl () 
    |> Ezfio.flattened_ezfio
    |> Array.map ~f:(fun x-> Nucl_number.of_int ~max:nmax x)
  ;;

  let read_ao_power () =
    let x = Ezfio.get_ao_basis_ao_power () in
    let dim = x.Ezfio.dim.(0) in
    let data = Ezfio.flattened_ezfio x in
    let result = Array.init dim ~f:(fun x -> "") in
    for i=1 to dim
    do
      if (data.(i-1) > 0) then
        result.(i-1) <- result.(i-1)^"x"^(Int.to_string data.(i-1));
      if (data.(dim+i-1) > 0) then
        result.(i-1) <- result.(i-1)^"y"^(Int.to_string data.(dim+i-1));
      if (data.(2*dim+i-1) > 0) then
        result.(i-1) <- result.(i-1)^"z"^(Int.to_string data.(2*dim+i-1));
    done;
    Array.map ~f:Symmetry.Xyz.of_string result
  ;;

  let read_ao_coef () =
    Ezfio.get_ao_basis_ao_coef () 
    |> Ezfio.flattened_ezfio
    |> Array.map ~f:AO_coef.of_float
  ;;

  let read_ao_expo () =
    Ezfio.get_ao_basis_ao_expo ()
    |> Ezfio.flattened_ezfio
    |> Array.map ~f:AO_expo.of_float
  ;;

  let read_ao_cartesian () =
    if not (Ezfio.has_ao_basis_ao_cartesian ()) then
       get_default "ao_cartesian"
       |> Bool.of_string
       |> Ezfio.set_ao_basis_ao_cartesian
    ;
    Ezfio.get_ao_basis_ao_cartesian ()
  ;;

  let to_long_basis b =
    let ao_num = AO_number.to_int b.ao_num in
    let gto_array = Array.init (AO_number.to_int b.ao_num)
      ~f:(fun i ->
        let s = Symmetry.Xyz.to_symmetry b.ao_power.(i) in
        let ao_prim_num = AO_prim_number.to_int b.ao_prim_num.(i) in
        let prims = List.init ao_prim_num ~f:(fun j ->
          let prim = { GaussianPrimitive.sym  = s ;
                       GaussianPrimitive.expo = b.ao_expo.(ao_num*j+i)
                     }
          in
          let coef = b.ao_coef.(ao_num*j+i) in
          (prim,coef)
        ) in
        Gto.of_prim_coef_list prims
      )
    in
    let rec do_work accu sym gto nucl =
      match (sym, gto, nucl) with
        | (s::srest, g::grest, n::nrest) -> 
          do_work ((s,g,n)::accu) srest grest nrest
        | ([],[],[]) -> List.rev accu
        | _ -> assert false
    in
    do_work [] 
      (Array.to_list b.ao_power)
      (Array.to_list gto_array)
      (Array.to_list b.ao_nucl)
  ;;
  let to_basis b =
    to_long_basis b
    |> Long_basis.to_basis
  ;;
      
  let to_md5 b =
    let short_basis = to_basis b in
    Basis.to_md5 short_basis
  ;;
    

 
  let write_md5 b =
    to_md5 b
    |> MD5.to_string 
    |> Ezfio.set_ao_basis_ao_md5 
  ;;

  let write_ao_basis name =
    AO_basis_name.to_string name
    |> Ezfio.set_ao_basis_ao_basis
  ;;

  let write b =
   let { ao_basis        ;
         ao_num          ;
         ao_prim_num     ;
         ao_prim_num_max ;
         ao_nucl         ;
         ao_power        ;
         ao_coef         ;
         ao_expo         ;
         ao_cartesian    ;
       } = b
     in
     write_md5 b ;
     write_ao_basis ao_basis;
  ;;


  let read () =
    if (Ezfio.has_ao_basis_ao_basis ()) then
      begin
        let result = 
          { ao_basis        = read_ao_basis ();
            ao_num          = read_ao_num () ;
            ao_prim_num     = read_ao_prim_num ();
            ao_prim_num_max = read_ao_prim_num_max ();
            ao_nucl         = read_ao_nucl ();
            ao_power        = read_ao_power ();
            ao_coef         = read_ao_coef () ;
            ao_expo         = read_ao_expo () ;
            ao_cartesian    = read_ao_cartesian () ;
          }
        in
        to_md5 result
        |> MD5.to_string
        |> Ezfio.set_ao_basis_ao_md5 ;
        Some result
      end
    else
      None
  ;;
    

  let to_rst b =
    let print_sym = 
      let l = List.init (Array.length b.ao_power) ~f:(
         fun i -> ( (i+1),b.ao_nucl.(i),b.ao_power.(i) ) ) in
      let rec do_work = function
      | [] -> []
      | (i,n,x)::tail  -> 
          (Printf.sprintf " %5d  %6d     %-8s\n" i (Nucl_number.to_int n) (Symmetry.Xyz.to_string x))::
          (do_work tail)
      in do_work l
      |> String.concat
    in

    let short_basis = to_basis b in
    Printf.sprintf "
Name of the AO basis ::

  ao_basis = %s

Cartesian coordinates (6d,10f,...) ::

  ao_cartesian = %s

Basis set (read-only) ::
  
%s


======= ========= ===========
 Basis   Nucleus   Symmetries
======= ========= ===========
%s
======= ========= ===========

"   (AO_basis_name.to_string b.ao_basis)
    (Bool.to_string b.ao_cartesian)
    (Basis.to_string short_basis 
       |> String.split ~on:'\n'
       |> List.map ~f:(fun x-> "  "^x)
       |> String.concat ~sep:"\n"
    ) print_sym
  
  |> Rst_string.of_string
  ;;

  let read_rst s = 
    let s = Rst_string.to_string s
    |> String.split ~on:'\n'
    in
    let rec extract_basis = function
    | [] -> failwith "Error in basis set"
    | line :: tail ->
      let line = String.strip line in
      if line = "Basis set (read-only) ::" then
        String.concat tail ~sep:"\n"
      else
        extract_basis tail
    in
    extract_basis s
  ;;

  let to_string b =
    Printf.sprintf "
ao_basis        = %s
ao_num          = %s
ao_prim_num     = %s
ao_prim_num_max = %s
ao_nucl         = %s
ao_power        = %s
ao_coef         = %s
ao_expo         = %s
ao_cartesian    = %s
md5             = %s
"
    (AO_basis_name.to_string b.ao_basis)
    (AO_number.to_string b.ao_num)
    (b.ao_prim_num |> Array.to_list |> List.map
      ~f:(AO_prim_number.to_string) |> String.concat ~sep:", " )
    (AO_prim_number.to_string b.ao_prim_num_max)
    (b.ao_nucl |> Array.to_list |> List.map ~f:Nucl_number.to_string |>
      String.concat ~sep:", ")
    (b.ao_power |> Array.to_list |> List.map ~f:(fun x->
      "("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ~sep:", ")
    (b.ao_coef  |> Array.to_list |> List.map ~f:AO_coef.to_string
      |> String.concat ~sep:", ")
    (b.ao_expo  |> Array.to_list |> List.map ~f:AO_expo.to_string
      |> String.concat ~sep:", ")
    (b.ao_cartesian |> Bool.to_string) 
    (to_md5 b |> MD5.to_string )

  ;;
end