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quantum_package/ocaml/test_basis.ml

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OCaml
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2014-09-17 14:57:12 +02:00
open Core.Std;;
open Qputils;;
let test_module () =
let basis_channel =
let b = "cc-pvdz" in
In_channel.create (Qpackage.root / "data/basis" / (String.lowercase b))
in
let molecule =
let xyz_file = "F2.xyz" in
Molecule.of_xyz_file xyz_file
in
let basis =
(Basis.read_element basis_channel Element.F) @
(Basis.read_element basis_channel Element.F)
in
Long_basis.of_basis basis
|> Long_basis.to_string
|> print_endline
;;
test_module ();