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36 lines
758 B
OCaml
36 lines
758 B
OCaml
open Sexplib.Std
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type t =
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| Guess
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| Canonical
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| Natural
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| Localized
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| Orthonormalized
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| MCSCF
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| None
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[@@deriving sexp]
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let to_string = function
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| Guess -> "Guess"
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| Canonical -> "Canonical"
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| Orthonormalized -> "Orthonormalized"
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| Natural -> "Natural"
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| Localized -> "Localized"
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| MCSCF -> "MCSCF"
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| None -> "None"
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;;
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let of_string s =
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match String.lowercase_ascii (String.trim s) with
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| "guess" -> Guess
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| "canonical" -> Canonical
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| "natural" -> Natural
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| "localized" -> Localized
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| "orthonormalized" -> Orthonormalized
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| "mcscf" -> MCSCF
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| "none" -> None
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| _ -> (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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;;
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