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Bohr possible in xyz
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@ -9,6 +9,8 @@ let spec =
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~doc:"file Name of the created EZFIO file."
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+> flag "b" (required string)
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~doc:"string Name of basis set."
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+> flag "au" no_arg
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~doc:"Input geometry is in atomic units."
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+> flag "c" (optional_with_default 0 int)
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~doc:"int Total charge of the molecule. Default is 0."
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+> flag "d" (optional_with_default 0. float)
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@ -92,12 +94,16 @@ let list_basis () =
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(** Run the program *)
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let run ?o b c d m p cart xyz_file =
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let run ?o b au c d m p cart xyz_file =
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(* Read molecule *)
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let molecule =
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(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
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~multiplicity:(Multiplicity.of_int m) )
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if au then
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(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
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~multiplicity:(Multiplicity.of_int m) ~units:Units.Bohr)
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else
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(Molecule.of_file xyz_file ~charge:(Charge.of_int c)
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~multiplicity:(Multiplicity.of_int m) )
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in
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let dummy =
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dummy_centers ~threshold:d ~molecule ~nuclei:molecule.Molecule.nuclei
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@ -682,8 +688,8 @@ Otherwise, the basis set is obtained from the database.
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" )
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spec
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(fun o b c d m p cart xyz_file () ->
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run ?o b c d m p cart xyz_file )
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(fun o b au c d m p cart xyz_file () ->
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run ?o b au c d m p cart xyz_file )
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let () =
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