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Anthony Scemama 2015-11-24 17:31:22 +01:00
parent e432dc8ea3
commit 5fb8b03e67
1 changed files with 6 additions and 4 deletions
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ocaml/qp_create_ezfio_from_xyz.ml
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@ -345,13 +345,15 @@ let command =
Command.basic Command.basic
~summary: "Quantum Package command" ~summary: "Quantum Package command"
~readme:(fun () -> " ~readme:(fun () -> "
Creates an EZFIO directory from a standard xyz file. Creates an EZFIO directory from a standard xyz file. The basis set is defined
The basis set is defined as a single string if all the as a single string if all the atoms are taken from the same basis set,
atoms are taken from the same basis set, otherwise specific otherwise specific elements can be defined as follows:
elements can be defined as follows:
-b \"cc-pcvdz | H:cc-pvdz | C:6-31g\" -b \"cc-pcvdz | H:cc-pvdz | C:6-31g\"
If a file with the same name as the basis set exists, this file will be read.
Otherwise, the basis set is obtained from the database.
") ")
spec spec
(fun o b c d m p xyz_file () -> (fun o b c d m p xyz_file () ->