LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-30 15:15:38 +01:00
Code Releases Activity

added MCSCF type (for PETER)

Browse Source
This commit is contained in:
eginer 2019-04-11 17:04:49 +02:00
parent 016de173e1
commit d27a53b198
1 changed files with 4 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
ocaml/MO_label.ml
View File

@ -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.")
;;