capitalize_ascii

ocaml/Element.ml

@@ -14,7 +14,7 @@ type t =
 [@@deriving sexp]
 
 let of_string x = 
-  match (String.capitalize (String.lowercase x)) with
+  match (String.capitalize_ascii (String.lowercase x)) with
 |  "X"   |  "Dummy"       ->  X
 |  "H"   |  "Hydrogen"    ->  H
 |  "He"  |  "Helium"      ->  He

ocaml/qptypes_generator.ml

@@ -249,7 +249,7 @@ let parse_input input=
         in
         let typ  = String_ext.strip typ
         and name = String_ext.strip name in
-        let typ_cap = String.capitalize typ in
+        let typ_cap = String.capitalize_ascii typ in
         let newstring = Printf.sprintf template name typ typ typ params_val typ typ 
           typ typ params ( String_ext.strip text ) typ_cap
         in
@@ -320,8 +320,8 @@ let parse_input_ezfio input=
         | _ -> assert false
         in
         Printf.sprintf ezfio_template 
-          name typ typ typ typ typ typ typ typ (String.capitalize typ)
-          ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize typ)
+          name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ)
+          ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ)
       end
     | _ -> failwith "Error in input_ezfio"
   in

src/Determinants/EZFIO.cfg

@@ -122,7 +122,7 @@ default: 90000
 [state_average_weight]
 type: double precision
 doc: Weight of the states in state-average calculations.
-interface: ezfio,provider
+interface: ezfio
 default: 1.
 size: (determinants.n_states)
 

src/Determinants/density_matrix.irp.f

@@ -369,9 +369,9 @@ BEGIN_PROVIDER [ double precision, state_average_weight, (N_states) ]
  logical :: exists
 
  state_average_weight = 1.d0
- call ezfio_has_state_average_weight(exists)
+ call ezfio_has_determinants_state_average_weight(exists)
  if (exists) then
-  call ezfio_get_state_average_weight(state_average_weight)
+  call ezfio_get_determinants_state_average_weight(state_average_weight)
  endif
  state_average_weight = state_average_weight+1.d-31
  state_average_weight = state_average_weight/(sum(state_average_weight))