From d27a53b198dfaa964851cfb643fbd24d160aa429 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 11 Apr 2019 17:04:49 +0200 Subject: [PATCH] added MCSCF type (for PETER) --- ocaml/MO_label.ml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/ocaml/MO_label.ml b/ocaml/MO_label.ml index e23b2542..9396668e 100644 --- a/ocaml/MO_label.ml +++ b/ocaml/MO_label.ml @@ -6,6 +6,7 @@ type t = | Natural | Localized | Orthonormalized +| MCSCF | None [@@deriving sexp] @@ -16,6 +17,7 @@ let to_string = function | Orthonormalized -> "Orthonormalized" | Natural -> "Natural" | Localized -> "Localized" + | MCSCF -> "MCSCF" | None -> "None" ;; @@ -26,7 +28,8 @@ let of_string s = | "natural" -> Natural | "localized" -> Localized | "orthonormalized" -> Orthonormalized + | "mcscf" -> MCSCF | "none" -> None | _ -> (print_endline s ; failwith "MO_label should be one of: -Guess | Orthonormalized | Canonical | Natural | Localized | None.") +Guess | Orthonormalized | Canonical | Natural | Localized | MCSCF | None.") ;;