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Corrected create_ezfio_from_xyz.ml

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This commit is contained in:
Anthony Scemama 2014-09-10 15:11:40 +02:00
parent cac713584d
commit 7a9316df55
1 changed files with 10 additions and 1 deletions
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11
ocaml/create_ezfio_from_xyz.ml
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@ -18,6 +18,14 @@ let spec =
let run ?o b c m xyz_file = let run ?o b c m xyz_file =
(*
(* DEBUG *)
Printf.printf "Charge : %d
Multiplicity : %d
Basis : %s
File : %s\n" c m b xyz_file;
*)
(* Open basis set channel *) (* Open basis set channel *)
let basis_channel = let basis_channel =
In_channel.create In_channel.create
@ -26,7 +34,8 @@ let run ?o b c m xyz_file =
(* Read molecule *) (* Read molecule *)
let molecule = let molecule =
Molecule.of_xyz_file xyz_file Molecule.of_xyz_file xyz_file ~charge:c
~multiplicity:(Multiplicity.of_int m)
in in
(* Build EZFIO File name *) (* Build EZFIO File name *)