Bohr possible in xyz

ocaml/qp_create_ezfio_from_xyz.ml

@@ -9,6 +9,8 @@ let spec =
      ~doc:"file Name of the created EZFIO file."
   +> flag "b" (required string)
      ~doc:"string Name of basis set."
+  +> flag "au" no_arg
+     ~doc:"Input geometry is in atomic units."
   +> flag "c" (optional_with_default 0 int)
      ~doc:"int Total charge of the molecule. Default is 0."
   +> flag "d" (optional_with_default 0. float)
@@ -92,12 +94,16 @@ let list_basis () =
 
 
 (** Run the program *)
-let run ?o b c d m p cart xyz_file =
+let run ?o b au c d m p cart xyz_file =
 
   (* Read molecule *)
   let molecule =
-    (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
-      ~multiplicity:(Multiplicity.of_int m) )
+    if au then
+      (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
+        ~multiplicity:(Multiplicity.of_int m) ~units:Units.Bohr)
+    else
+      (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
+        ~multiplicity:(Multiplicity.of_int m) )
   in
   let dummy =
     dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
@@ -682,8 +688,8 @@ Otherwise, the basis set is obtained from the database.
 
 " )
     spec
-    (fun o b c d m p cart xyz_file () ->
-       run ?o b c d m p cart xyz_file )
+    (fun o b au c d m p cart xyz_file () ->
+       run ?o b au c d m p cart xyz_file )
 
 
 let () =