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added MCSCF type (for PETER)

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eginer 2019-04-11 17:04:49 +02:00
parent 016de173e1
commit d27a53b198
1 changed files with 4 additions and 1 deletions
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5
ocaml/MO_label.ml
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@ -6,6 +6,7 @@ type t =
| Natural | Natural
| Localized | Localized
| Orthonormalized | Orthonormalized
| MCSCF
| None | None
[@@deriving sexp] [@@deriving sexp]
@ -16,6 +17,7 @@ let to_string = function
| Orthonormalized -> "Orthonormalized" | Orthonormalized -> "Orthonormalized"
| Natural -> "Natural" | Natural -> "Natural"
| Localized -> "Localized" | Localized -> "Localized"
| MCSCF -> "MCSCF"
| None -> "None" | None -> "None"
;; ;;
@ -26,7 +28,8 @@ let of_string s =
| "natural" -> Natural | "natural" -> Natural
| "localized" -> Localized | "localized" -> Localized
| "orthonormalized" -> Orthonormalized | "orthonormalized" -> Orthonormalized
| "mcscf" -> MCSCF
| "none" -> None | "none" -> None
| _ -> (print_endline s ; failwith "MO_label should be one of: | _ -> (print_endline s ; failwith "MO_label should be one of:
Guess | Orthonormalized | Canonical | Natural | Localized | None.") Guess | Orthonormalized | Canonical | Natural | Localized | MCSCF | None.")
;; ;;