Option to add automatically dummy basis functions

ocaml/Atom.ml

@@ -8,8 +8,8 @@ type t =
   coord   : Point3d.t ;
 } with sexp
 
-(** Read xyz coordinates of the atom with unit u *)
+(** Read xyz coordinates of the atom *)
-let of_string u s =
+let of_string ~units s =
   let buffer = s
   |> String.split ~on:' '
   |> List.filter ~f:(fun x -> x <> "")
@@ -18,21 +18,21 @@ let of_string u s =
   | [ name; charge; x; y; z ] ->
     { element = Element.of_string name ;
       charge  = Charge.of_string  charge ;
-      coord   = Point3d.of_string u (String.concat [x; y; z] ~sep:" ")
+      coord   = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
     }
   | [ name; x; y; z ] ->
     let e = Element.of_string name in
     { element = e ;
       charge  = Element.to_charge e;
-      coord   = Point3d.of_string u (String.concat [x; y; z] ~sep:" ")
+      coord   = Point3d.of_string ~units (String.concat [x; y; z] ~sep:" ")
     }
   | _ -> raise (AtomError s)
 ;;
   
-let to_string u a =
+let to_string ~units a =
   [ Element.to_string a.element ;
     Charge.to_string  a.charge ;
-    Point3d.to_string u a.coord ]
+    Point3d.to_string ~units a.coord ]
   |> String.concat ~sep:"   "
 ;;
 

ocaml/Atom.mli

@@ -5,5 +5,5 @@ type t = { element : Element.t; charge : Charge.t; coord : Point3d.t; }
 val t_of_sexp : Sexplib.Sexp.t -> t
 val sexp_of_t : t -> Sexplib.Sexp.t
 
-val of_string : Units.units -> string -> t
+val of_string : units:Units.units -> string -> t
-val to_string : Units.units -> t -> string
+val to_string : units:Units.units -> t -> string

ocaml/Element.ml

@@ -1,4 +1,5 @@
-open Core.Std;;
+open Core.Std
+open Qptypes
 
 exception ElementError of string
 
@@ -8,7 +9,7 @@ type t =
 |Li|Be                              |B |C |N |O |F |Ne
 |Na|Mg                              |Al|Si|P |S |Cl|Ar
 |K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
-with sexp;;
+with sexp
 
 let of_string x = 
   match (String.capitalize (String.lowercase x)) with
@@ -50,7 +51,7 @@ let of_string x =
 |  "Br"  |  "Bromine"     ->  Br
 |  "Kr"  |  "Krypton"     ->  Kr
 | x -> raise (ElementError ("Element "^x^" unknown"))
-;;
+
 
 let to_string = function
 | X   -> "X"
@@ -90,7 +91,7 @@ let to_string = function
 | Se  -> "Se"
 | Br  -> "Br"
 | Kr  -> "Kr"
-;;
+
 
 let to_long_string = function
 | X   -> "Dummy"
@@ -130,7 +131,7 @@ let to_long_string = function
 | Se  -> "Selenium"
 | Br  -> "Bromine"
 | Kr  -> "Krypton"
-;;
+
 
 let to_charge c = 
   let result = match c with
@@ -172,7 +173,7 @@ let to_charge c =
   | Br  -> 35
   | Kr  -> 36
   in Charge.of_int result
-;;
+
 
 let of_charge c = match (Charge.to_int c) with
 |  0   ->  X   
@@ -213,5 +214,134 @@ let of_charge c = match (Charge.to_int c) with
 |  35  ->  Br  
 |  36  ->  Kr  
 | x -> raise (ElementError ("Element of charge "^(string_of_int x)^" unknown"))
-;;
+
+
+let covalent_radius x = 
+  let result = function
+  | X   -> 0.
+  | H   -> 0.37
+  | He  -> 0.70
+  | Li  -> 1.23
+  | Be  -> 0.89
+  | B   -> 0.90
+  | C   -> 0.85
+  | N   -> 0.74
+  | O   -> 0.74
+  | F   -> 0.72
+  | Ne  -> 0.70
+  | Na  -> 1.00
+  | Mg  -> 1.36
+  | Al  -> 1.25
+  | Si  -> 1.17
+  | P   -> 1.10
+  | S   -> 1.10
+  | Cl  -> 0.99
+  | Ar  -> 0.70
+  | K   -> 2.03
+  | Ca  -> 1.74
+  | Sc  -> 1.44
+  | Ti  -> 1.32
+  | V   -> 1.22
+  | Cr  -> 0.00
+  | Mn  -> 1.16
+  | Fe  -> 0.00
+  | Co  -> 1.15
+  | Ni  -> 1.17
+  | Cu  -> 1.25
+  | Zn  -> 1.25
+  | Ga  -> 1.20
+  | Ge  -> 1.21
+  | As  -> 1.16
+  | Se  -> 0.70
+  | Br  -> 1.24
+  | Kr  -> 1.91
+  in
+  Units.angstrom_to_bohr *. (result x)
+  |> Positive_float.of_float
+
+let vdw_radius x = 
+  let result = function
+  | X    -> 0.
+  | H    -> 1.20
+  | He  ->  1.70
+  | Li  ->  1.70
+  | Be  ->  1.70
+  | B   ->  1.70
+  | C   ->  1.70
+  | N   ->  1.55
+  | O   ->  1.52
+  | F   ->  1.47
+  | Ne  ->  1.70
+  | Na  ->  1.70
+  | Mg  ->  1.70
+  | Al  ->  1.94
+  | Si  ->  2.10
+  | P   ->  1.80
+  | S   ->  1.80
+  | Cl  ->  1.75
+  | Ar  ->  1.70
+  | K   ->  1.70
+  | Ca  ->  1.70
+  | Sc  ->  1.70
+  | Ti  ->  1.70
+  | V   ->  1.98
+  | Cr  ->  1.94
+  | Mn  ->  1.93
+  | Fe  ->  1.93
+  | Co  ->  1.92
+  | Ni  ->  1.70
+  | Cu  ->  1.70
+  | Zn  ->  1.70
+  | Ga  ->  2.02
+  | Ge  ->  1.70
+  | As  ->  1.96
+  | Se  ->  1.70
+  | Br  ->  2.10
+  | Kr  ->  1.70
+  in
+  Units.angstrom_to_bohr *. (result x)
+  |> Positive_float.of_float
+
+let mass x =
+  let result = function
+  | X   ->    0.
+  | H   ->    1.0079
+  | He  ->    4.00260
+  | Li  ->    6.941
+  | Be  ->    9.01218
+  | B   ->   10.81
+  | C   ->   12.011
+  | N   ->   14.0067
+  | O   ->   15.9994
+  | F   ->   18.998403
+  | Ne  ->   20.179
+  | Na  ->   22.98977
+  | Mg  ->   24.305
+  | Al  ->   26.98154
+  | Si  ->   28.0855
+  | P   ->   30.97376
+  | S   ->   32.06
+  | Cl  ->   35.453
+  | Ar  ->   39.948
+  | K   ->   39.0983
+  | Ca  ->   40.08
+  | Sc  ->   44.9559
+  | Ti  ->   47.90
+  | V   ->   50.9415
+  | Cr  ->   51.996
+  | Mn  ->   54.9380
+  | Fe  ->   55.9332
+  | Co  ->   58.9332
+  | Ni  ->   58.70
+  | Cu  ->   63.546
+  | Zn  ->   65.38
+  | Ga  ->   69.72
+  | Ge  ->   72.59
+  | As  ->   74.9216
+  | Se  ->   78.96
+  | Br  ->   79.904
+  | Kr  ->   83.80
+  in
+  result x
+  |> Positive_float.of_float
 

ocaml/Element.mli

@@ -13,6 +13,8 @@ val of_string : string -> t
 val to_string : t -> string
 val to_long_string : t -> string
 
-(** get the positive charge *)
+(** Properties *)
 val to_charge : t -> Charge.t
 val of_charge : Charge.t -> t
+val covalent_radius : t -> Qptypes.Positive_float.t
+val vdw_radius : t -> Qptypes.Positive_float.t

ocaml/Input_nuclei.ml

@@ -147,7 +147,7 @@ nucl_coord       = %s
     (b.nucl_charge |> Array.to_list |> List.map
       ~f:(Charge.to_string) |> String.concat ~sep:", " )
     (b.nucl_coord  |> Array.to_list |> List.map
-      ~f:(Point3d.to_string Units.Bohr) |> String.concat ~sep:"\n" )
+      ~f:(Point3d.to_string ~units:Units.Bohr) |> String.concat ~sep:"\n" )
   ;;
 
 
@@ -161,7 +161,7 @@ nucl_coord       = %s
          Printf.sprintf "  %-3s  %d   %s"
           (b.nucl_label.(i)  |> Element.to_string)
           (b.nucl_charge.(i) |> Charge.to_int )
-          (b.nucl_coord.(i)  |> Point3d.to_string Units.Angstrom) )
+          (b.nucl_coord.(i)  |> Point3d.to_string ~units:Units.Angstrom) )
       ) |> String.concat ~sep:"\n"
      in
      Printf.sprintf "

ocaml/Molecule.ml

@@ -10,27 +10,36 @@ type t = {
 } with sexp
 
 let get_charge { nuclei  ; elec_alpha ; elec_beta } =
-  let result = (Elec_alpha_number.to_int elec_alpha) +
+  let result =
-     (Elec_beta_number.to_int elec_beta) in
+     (Elec_alpha_number.to_int elec_alpha) +
+     (Elec_beta_number.to_int elec_beta)
+  in
   let rec nucl_charge = function
   | a::rest -> (Charge.to_float a.Atom.charge) +. nucl_charge rest
   | [] -> 0.
   in
   Charge.of_float (nucl_charge nuclei  -. (Float.of_int result))
-;;
+
 
 let get_multiplicity m = 
-  let elec_alpha = m.elec_alpha in
+  let elec_alpha =
+     m.elec_alpha
+  in
   Multiplicity.of_alpha_beta elec_alpha m.elec_beta
-;;
+
 
 let get_nucl_num m =
-  let nmax = (List.length m.nuclei) in
+  let nmax =
+    List.length m.nuclei 
+  in
   Nucl_number.of_int nmax ~max:nmax
-;;
+
 
 let name m = 
-  let cm = Charge.to_int (get_charge m) in
+  let cm =
+    get_charge m
+    |> Charge.to_int
+  in
   let c = 
      match cm with
      | 0 -> ""
@@ -39,8 +48,12 @@ let name m =
      | i when i>1 -> Printf.sprintf " (%d+)" i
      | i -> Printf.sprintf " (%d-)" (-i)
   in
-  let mult = Multiplicity.to_string (get_multiplicity m) in
+  let mult =
-  let { nuclei  ; elec_alpha ; elec_beta } = m in
+    get_multiplicity m
+    |> Multiplicity.to_string
+  in
+  let { nuclei  ; elec_alpha ; elec_beta } = m
+  in
   let rec build_list accu = function
   | a::rest ->
       begin
@@ -53,7 +66,9 @@ let name m =
   in
   let rec build_name accu = function
   | (a, n)::rest ->
-    let a = Element.to_string a in
+    let a =
+      Element.to_string a
+    in
     begin
       match n with 
       | 1 -> build_name (a::accu) rest
@@ -64,19 +79,25 @@ let name m =
     end
   | [] -> accu
   in
-  let result = build_list [] nuclei |> build_name [c ; ", " ; mult]
+  let result =
+     build_list [] nuclei |> build_name [c ; ", " ; mult]
   in
   String.concat (result)
-;;
+
 
 let to_string m =
-  let { nuclei  ; elec_alpha ; elec_beta } = m in
+  let { nuclei  ; elec_alpha ; elec_beta } = m
-  let n = List.length nuclei in
+  in
-  let title = name m in
+  let n =
-  [ Int.to_string n ; title ] @ (List.map ~f:(fun x -> Atom.to_string
+    List.length nuclei
-  Units.Angstrom x) nuclei)
+  in
+  let title =
+     name m
+  in
+  [ Int.to_string n ; title ] @ 
+   (List.map ~f:(fun x -> Atom.to_string Units.Angstrom x) nuclei)
   |> String.concat ~sep:"\n"
-;;
+
 
 let of_xyz_string
     ?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
@@ -94,7 +115,9 @@ let of_xyz_string
       ) + 1 - (Charge.to_int charge)
       |> Elec_number.of_int 
   in
-  let (na,nb) = Multiplicity.to_alpha_beta ne multiplicity in
+  let (na,nb) =
+     Multiplicity.to_alpha_beta ne multiplicity
+  in
   let result = 
   { nuclei = l ;
     elec_alpha = na ;
@@ -109,7 +132,7 @@ let of_xyz_string
      raise (MultiplicityError msg);
   else () ;
   result
-;;
+
 
 
 let of_xyz_file
@@ -121,8 +144,33 @@ let of_xyz_file
   let (_,buffer) = String.lsplit2_exn buffer ~on:'\n' in
   of_xyz_string ~charge:charge ~multiplicity:multiplicity 
     ~units:units buffer
-;;
 
-include To_md5;;
+
+
+let distance_matrix molecule =
+  let coord =
+    molecule.nuclei
+    |> List.map ~f:(fun x -> x.Atom.coord)
+    |> Array.of_list
+  in
+  let n = 
+    Array.length coord
+  in
+  let result =
+    Array.make_matrix ~dimx:n  ~dimy:n 0.
+  in
+  for i = 0 to (n-1)
+  do
+    for j = 0 to (n-1)
+    do
+      result.(i).(j) <- Point3d.distance coord.(i) coord.(j)
+    done;
+  done;
+  result
+  
+  
+  
+
+include To_md5
 let to_md5 = to_md5 sexp_of_t
-;;
+

ocaml/Molecule.mli

@@ -34,5 +34,9 @@ val of_xyz_string :
   ?multiplicity:Multiplicity.t ->
   ?units:Units.units -> string -> t
 
+(** Creates the distance matrix between all the atoms *)
+val distance_matrix :
+  t -> (float array) array
+
 (** Computes the MD5 hash *)
 val to_md5 : t -> Qptypes.MD5.t

ocaml/Point3d.ml

@@ -7,9 +7,16 @@ type t = {
   z : float ;
 } with sexp
 
+let of_tuple ~units (x,y,z) =
+  let f = match units with 
+    | Units.Bohr     -> 1.
+    | Units.Angstrom -> Units.angstrom_to_bohr
+  in
+  { x = x *. f ; y = y *. f ; z = z *. f }
+
 (** Read x y z coordinates in string s with units u *)
-let of_string u s =
+let of_string ~units s =
-  let f = match u with 
+  let f = match units with 
     | Units.Bohr     -> 1.
     | Units.Angstrom -> Units.angstrom_to_bohr 
   in
@@ -22,7 +29,6 @@ let of_string u s =
   { x = l.(0) *. f ;
     y = l.(1) *. f ;
     z = l.(2) *. f }
-;;
            
 
 let distance2 p1 p2 =
@@ -30,17 +36,18 @@ let distance2 p1 p2 =
   and { x=x2 ; y=y2 ; z=z2 } = p2 in
   (x2-.x1)*.(x2-.x1) +. (y2-.y1)*.(y2-.y1) +. (z2-.z1)*.(z2-.z1) 
   |> Positive_float.of_float
-;;
 
-let distance p1 p2 = sqrt (Positive_float.to_float (distance2 p1 p2))
-;;
 
-let to_string u p =
+let distance p1 p2 =
-  let f = match u with 
+  sqrt (Positive_float.to_float (distance2 p1 p2))
+
+
+let to_string ~units p =
+  let f = match units with 
     | Units.Bohr     -> 1.
     | Units.Angstrom -> Units.bohr_to_angstrom
   in
   let { x=x ; y=y ; z=z } = p in
   Printf.sprintf "%16.8f %16.8f %16.8f" (x*.f) (y*.f) (z*.f)
-;;
+
   

ocaml/Point3d.mli

@@ -4,11 +4,14 @@ type t =
   z : float;
 } with sexp
 
+(** Create from a tuple of floats *)
+val of_tuple  : units:Units.units -> float*float*float -> t
+
 (** Create from an xyz string *)
-val of_string : Units.units -> string -> t
+val of_string : units:Units.units -> string -> t
 
 (** Convert to a string for printing *)
-val to_string : Units.units -> t -> string
+val to_string : units:Units.units -> t -> string
 
 (** Computes the squared distance between 2 points *)
 val distance2 : t -> t -> Qptypes.Positive_float.t

ocaml/qp_create_ezfio_from_xyz.ml

@@ -11,26 +11,92 @@ let spec =
      ~doc:"string Name of basis set."
   +> flag "c" (optional_with_default 0 int)
      ~doc:"int Total charge of the molecule. Default is 0."
+  +> flag "d" (optional_with_default 0. float)
+     ~doc:"float Add dummy atoms. x * (covalent radii of the atoms)"
   +> flag "m" (optional_with_default 1 int)
      ~doc:"int Spin multiplicity (2S+1) of the molecule. Default is 1."
   +> flag "p" no_arg
      ~doc:" Using pseudopotentials"
   +> anon ("xyz_file" %: string)
-;;
 
-let run ?o b c m p xyz_file =
+
+let dummy_centers ~threshold ~molecule ~nuclei =
+  let d =
+    Molecule.distance_matrix molecule
+  in
+  let n =
+    Array.length d
+  in
+  let nuclei =
+    Array.of_list nuclei
+  in
+  let rec aux accu = function
+  | (-1,_) -> accu
+  | (i,-1) -> aux accu (i-1,i-1)
+  | (i,j) when (i>j) ->
+    let new_accu = 
+      let x,y =
+          Element.covalent_radius (nuclei.(i)).Atom.element |> Positive_float.to_float, 
+          Element.covalent_radius (nuclei.(j)).Atom.element |> Positive_float.to_float
+      in 
+      let r =
+        ( x +. y ) *. threshold
+      in
+      if d.(i).(j) < r then
+        (i,x,j,y,d.(i).(j)) :: accu
+      else
+        accu
+    in aux new_accu (i,j-1)
+  | (i,j) when (i=j) -> aux accu (i,j-1)
+  | _ -> assert false
+  in
+  aux [] (n-1,n-1)
+  |> List.map ~f:(fun (i,x,j,y,r) ->
+    let f = 
+      x /. (x +. y)
+    in
+    let u = 
+      Point3d.of_tuple ~units:Units.Bohr
+      ( nuclei.(i).Atom.coord.Point3d.x +. 
+          (nuclei.(j).Atom.coord.Point3d.x -. nuclei.(i).Atom.coord.Point3d.x) *. f, 
+        nuclei.(i).Atom.coord.Point3d.y +. 
+          (nuclei.(j).Atom.coord.Point3d.y -. nuclei.(i).Atom.coord.Point3d.y) *. f, 
+        nuclei.(i).Atom.coord.Point3d.z +. 
+          (nuclei.(j).Atom.coord.Point3d.z -. nuclei.(i).Atom.coord.Point3d.z) *. f) 
+    in
+    Atom.{ element = Element.X ; charge = Charge.of_int 0 ; coord = u }
+    )
+     
+    
+   
+  
+
+let run ?o b c d m p xyz_file =
 
   (* Read molecule *)
   let molecule =
     (Molecule.of_xyz_file xyz_file ~charge:(Charge.of_int c)
       ~multiplicity:(Multiplicity.of_int m) )
   in
-  let nuclei = molecule.Molecule.nuclei in
+  let dummy =
+    dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
+  in
+(*
+  List.iter dummy ~f:(fun x ->
+    Printf.printf "%s\n" (Atom.to_string ~units:Units.Angstrom x)
+  );
+*)
+  let nuclei =
+    molecule.Molecule.nuclei @ dummy
+  in
+
 
   let basis_table = Hashtbl.Poly.create () in
   (* Open basis set channels *)
   let basis_channel element =
-    let key = Element.to_string element in
+    let key =
+      Element.to_string element
+    in
     match Hashtbl.find basis_table key with
     | Some in_channel -> 
         in_channel
@@ -80,7 +146,8 @@ let run ?o b c m p xyz_file =
           in
           Unix.unlink filename;
           List.iter nuclei ~f:(fun elem->
-            let key = Element.to_string elem.Atom.element
+            let key = 
+              Element.to_string elem.Atom.element
             in
             match Hashtbl.add basis_table ~key:key ~data:new_channel with
             | `Ok -> ()
@@ -92,7 +159,8 @@ let run ?o b c m p xyz_file =
           let elem  = Element.of_string key
           and basis = String.lowercase basis
           in
-          let key = Element.to_string elem
+          let key = 
+             Element.to_string elem
           in
           let command =
               Qpackage.root ^ "/scripts/get_basis.sh \"" ^ temp_filename ^
@@ -175,7 +243,12 @@ let run ?o b c m p xyz_file =
     |> List.rev
     |> List.map ~f:(fun (x,i) ->
        try 
-         Basis.read_element (basis_channel x.Atom.element) i x.Atom.element
+         let e =
+           match x.Atom.element with
+           | Element.X -> Element.H
+           | e -> e
+         in
+         Basis.read_element (basis_channel x.Atom.element) i e
        with
        | End_of_file -> 
          begin
@@ -264,7 +337,7 @@ let run ?o b c m p xyz_file =
   | None -> failwith "Error in basis"
   | Some x -> Input.Ao_basis.write x
  
-;;
+
 
 let command = 
     Command.basic 
@@ -279,13 +352,13 @@ elements can be defined as follows:
 
       ")
     spec
-    (fun o b c m p xyz_file () ->
+    (fun o b c d m p xyz_file () ->
-       run ?o b c m p xyz_file )
+       run ?o b c d m p xyz_file )
-;;
+
 
 let () =
     Command.run command
-;;
+
 
 
 

ocaml/test_molecule.ml

@@ -39,6 +39,15 @@ H        0.54386314      0.00000000     -0.92559535
   let m = Molecule.of_xyz_file "c2h6.xyz"  in
   print_string (Molecule.to_string m);
 
+  print_string "\nDistance matrix\n";
+  print_string   "---------------\n";
+  let d = 
+    Molecule.distance_matrix m
+  in
+  Array.iter d ~f:(fun x ->
+    Array.iter x ~f:(fun y -> Printf.printf "%12.8f " y);
+    print_newline ();
+  )  
 ;;
 
 test_molecule ();;

scripts/get_basis.sh

@@ -9,7 +9,6 @@
 #
 
 
-
 if [[ -z ${QP_ROOT} ]]
 then
   print "The QP_ROOT environment variable is not set."

scripts/pseudo/elts_num_ele.py

@@ -1,4 +1,5 @@
-name_to_elec = {"H": 1,
+name_to_elec = {"X": 0,
+                "H": 1,
                 "He": 2,
                 "Li": 3,
                 "Be": 4,

scripts/pseudo/put_pseudo_in_ezfio.py

@@ -58,6 +58,8 @@ def get_pseudo_str(l_atom):
     str_ = ""
 
     for a in l_atom:
+
+        if a is not 'X':
             l_cmd_atom = ["--atom", a]
 
             l_cmd_head = [EMSL_path, "get_basis_data",
@@ -69,6 +71,22 @@ def get_pseudo_str(l_atom):
             stdout, _ = process.communicate()
             str_ += stdout.strip() + "\n"
 
+        else: # Dummy atoms
+            str_ += """Element Symbol: X
+Number of replaced protons: 0
+Number of projectors: 0
+
+Pseudopotential data:
+
+Local component: 
+Coeff.		r^n	Exp.
+0.0  -1   0.
+0.0   1   0.
+0.0   0   0.
+
+Non-local component: 
+Coeff.		r^n	Exp.		Proj.
+"""
     return str_
 
 

src/Integrals_Bielec/map_integrals.irp.f

@@ -525,7 +525,8 @@ integer function load_$ao_integrals(filename)
   integer*8                      :: i
   integer(cache_key_kind), pointer :: key(:)
   real(integral_kind), pointer   :: val(:)
-  integer                        :: iknd, kknd, n, j
+  integer                        :: iknd, kknd
+  integer*8                      :: n, j
   load_$ao_integrals = 1
   open(unit=66,file=filename,FORM='unformatted',STATUS='UNKNOWN')
   read(66,err=98,end=98) iknd, kknd
@@ -555,12 +556,8 @@ integer function load_$ao_integrals(filename)
   return
   99 continue
   call map_deinit($ao_integrals_map)
-  FREE $ao_integrals_map
-  if (.True.) then
-    PROVIDE $ao_integrals_map
-  endif
-  stop 'Problem reading $ao_integrals_map file in work/'
   98 continue
+  stop 'Problem reading $ao_integrals_map file in work/'
   
 end