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Bohr possible in xyz

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This commit is contained in:
Anthony Scemama 2017-11-20 12:25:12 +01:00
parent 5b942e2db0
commit 31557a1180
1 changed files with 11 additions and 5 deletions
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16
ocaml/qp_create_ezfio_from_xyz.ml
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@ -9,6 +9,8 @@ let spec =
~doc:"file Name of the created EZFIO file." ~doc:"file Name of the created EZFIO file."
+> flag "b" (required string) +> flag "b" (required string)
~doc:"string Name of basis set." ~doc:"string Name of basis set."
+> flag "au" no_arg
~doc:"Input geometry is in atomic units."
+> flag "c" (optional_with_default 0 int) +> flag "c" (optional_with_default 0 int)
~doc:"int Total charge of the molecule. Default is 0." ~doc:"int Total charge of the molecule. Default is 0."
+> flag "d" (optional_with_default 0. float) +> flag "d" (optional_with_default 0. float)
@ -92,12 +94,16 @@ let list_basis () =
(** Run the program *) (** Run the program *)
let run ?o b c d m p cart xyz_file = let run ?o b au c d m p cart xyz_file =
(* Read molecule *) (* Read molecule *)
let molecule = let molecule =
(Molecule.of_file xyz_file ~charge:(Charge.of_int c) if au then
~multiplicity:(Multiplicity.of_int m) ) (Molecule.of_file xyz_file ~charge:(Charge.of_int c)
~multiplicity:(Multiplicity.of_int m) ~units:Units.Bohr)
else
(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
~multiplicity:(Multiplicity.of_int m) )
in in
let dummy = let dummy =
dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
@ -682,8 +688,8 @@ Otherwise, the basis set is obtained from the database.
" ) " )
spec spec
(fun o b c d m p cart xyz_file () -> (fun o b au c d m p cart xyz_file () ->
run ?o b c d m p cart xyz_file ) run ?o b au c d m p cart xyz_file )
let () = let () =