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qp2/ocaml/MO_label.ml

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open Sexplib.Std
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type t =
| Guess
| Canonical
| Natural
| Localized
| Orthonormalized
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| MCSCF
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| None
[@@deriving sexp]
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let to_string = function
| Guess -> "Guess"
| Canonical -> "Canonical"
| Orthonormalized -> "Orthonormalized"
| Natural -> "Natural"
| Localized -> "Localized"
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| MCSCF -> "MCSCF"
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| None -> "None"
;;
let of_string s =
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match String.lowercase_ascii (String.trim s) with
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| "guess" -> Guess
| "canonical" -> Canonical
| "natural" -> Natural
| "localized" -> Localized
| "orthonormalized" -> Orthonormalized
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| "mcscf" -> MCSCF
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| "none" -> None
| _ -> (print_endline s ; failwith "MO_label should be one of:
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Guess | Orthonormalized | Canonical | Natural | Localized | MCSCF | None.")
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;;