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Corrected create_ezfio_from_xyz.ml
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@ -18,6 +18,14 @@ let spec =
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let run ?o b c m xyz_file =
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(*
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(* DEBUG *)
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Printf.printf "Charge : %d
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Multiplicity : %d
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Basis : %s
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File : %s\n" c m b xyz_file;
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*)
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(* Open basis set channel *)
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let basis_channel =
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In_channel.create
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@ -26,7 +34,8 @@ let run ?o b c m xyz_file =
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(* Read molecule *)
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let molecule =
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Molecule.of_xyz_file xyz_file
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Molecule.of_xyz_file xyz_file ~charge:c
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~multiplicity:(Multiplicity.of_int m)
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in
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(* Build EZFIO File name *)
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