Updated save_for_qmcchem (mo_classif)

ocaml/Input.ml

@@ -0,0 +1,120 @@
+open Qputils;;
+open Qptypes;;
+open Core.Std;;
+
+module Ao_basis : sig
+  type t
+  val read : unit -> t
+  val to_string : t -> string
+end = struct
+  type t = 
+    { ao_basis        : string ;
+      ao_num          : AO_number.t ;
+      ao_prim_num     : Strictly_positive_int.t array;
+      ao_prim_num_max : Strictly_positive_int.t;
+      ao_nucl         : Nucl_number.t array;
+      ao_power        : Symmetry.Xyz.t array;
+      ao_coef         : float array;
+      ao_expo         : Positive_float.t array;
+    }
+  ;;
+
+  let read_ao_basis () = 
+    if not (Ezfio.has_ao_basis_ao_basis ()) then
+       Ezfio.set_ao_basis_ao_basis ""
+    ;
+    Ezfio.get_ao_basis_ao_basis ()
+  ;;
+
+  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.data
+    |> Ezfio.flattened_ezfio_data
+    |> Array.map ~f:Strictly_positive_int.of_int
+  ;;
+
+  let read_ao_prim_num_max () =
+    (Ezfio.get_ao_basis_ao_prim_num () ).Ezfio.data
+    |> Ezfio.flattened_ezfio_data
+    |> Array.fold ~f:(fun x y -> if x>y then x else y) ~init:0
+    |> Strictly_positive_int.of_int
+  ;;
+
+  let read_ao_nucl () =
+    (Ezfio.get_ao_basis_ao_nucl () ).Ezfio.data
+    |> Ezfio.flattened_ezfio_data
+    |> Array.map ~f:Nucl_number.of_int
+  ;;
+
+  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_data x.Ezfio.data 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.data
+    |> Ezfio.flattened_ezfio_data
+  ;;
+
+  let read_ao_expo () =
+    (Ezfio.get_ao_basis_ao_expo () ).Ezfio.data
+    |> Ezfio.flattened_ezfio_data
+    |> Array.map ~f:Positive_float.of_float
+  ;;
+
+  let read () =
+    { 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 () ;
+    }
+  ;;
+
+  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
+"
+    b.ao_basis
+    (AO_number.to_string b.ao_num)
+    (b.ao_prim_num |> Array.to_list |> List.map
+      ~f:(Strictly_positive_int.to_string) |> String.concat ~sep:", " )
+    (Strictly_positive_int.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:Float.to_string
+      |> String.concat ~sep:", ")
+    (b.ao_expo  |> Array.to_list |> List.map ~f:Positive_float.to_string
+      |> String.concat ~sep:", ")
+
+end
+
+

ocaml/qptypes_generator.ml

@@ -49,6 +49,13 @@ let input_data = "
   if (Ezfio.has_ao_basis_ao_num ()) then
     assert (x <= (Ezfio.get_ao_basis_ao_num ()));
 
+* Nucl_number : int  
+  assert (x > 0) ; 
+  if (x > 1000) then
+    warning \"More than 1000 Atoms\";
+  if (Ezfio.has_nuclei_nucl_num ()) then
+    assert (x <= (Ezfio.get_nuclei_nucl_num ()));
+
 * N_int_number : int 
   assert (x > 0) ; 
   if (x > 100) then
@@ -88,7 +95,7 @@ module %s : sig
   type t
   val to_%s : t -> %s
   val of_%s : %s -> t
-  val to_string : %s -> string
+  val to_string : t -> string
 end = struct
   type t = %s
   let to_%s x = x
@@ -110,7 +117,7 @@ let parse_input input=
         let typ  = String.strip typ
         and name = String.strip name in
         let typ_cap = String.capitalize typ in
-        let newstring = Printf.sprintf template name typ typ typ typ typ typ typ typ 
+        let newstring = Printf.sprintf template name typ typ typ typ typ typ typ 
           ( String.strip text ) typ_cap
         in
         List.rev (parse (newstring::result) tail )

ocaml/test_input.ml

@@ -0,0 +1,8 @@
+let test_module () =
+  Ezfio.set_file "F2.ezfio" ;
+  let b = Input.Ao_basis.read ()
+  in
+  print_endline (Input.Ao_basis.to_string b);
+;;
+
+test_module ();;

src/Dets/save_for_qmcchem.irp.f

@@ -34,6 +34,14 @@ subroutine save_dets_qmcchem
  call ezfio_set_determinants_det_occ(occ)
  call write_int(output_dets,N_det,'Determinants saved for QMC')
  deallocate(occ)
+ open(unit=31,file=trim(ezfio_filename)//'/mo_basis/mo_classif')
+ write(31,*) 1
+ write(31,*) mo_tot_num
+ do i=1,mo_tot_num
+   write(31,'(A)') 'a'
+ enddo
+ close(31)
+ call system('gzip '//trim(ezfio_filename)//'/mo_basis/mo_classif')
 end
 
 program save_for_qmc