diff --git a/ocaml/Element.ml b/ocaml/Element.ml index fd08b8da..827e7e41 100644 --- a/ocaml/Element.ml +++ b/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 diff --git a/ocaml/qptypes_generator.ml b/ocaml/qptypes_generator.ml index 600debf4..ba633a60 100644 --- a/ocaml/qptypes_generator.ml +++ b/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 diff --git a/src/Determinants/EZFIO.cfg b/src/Determinants/EZFIO.cfg index d5bc89dc..9bf08b14 100644 --- a/src/Determinants/EZFIO.cfg +++ b/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) diff --git a/src/Determinants/density_matrix.irp.f b/src/Determinants/density_matrix.irp.f index 409f8420..be28183b 100644 --- a/src/Determinants/density_matrix.irp.f +++ b/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))