mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-17 15:01:44 +02:00
42 lines
973 B
OCaml
42 lines
973 B
OCaml
open Core;;
|
|
open Qputils;;
|
|
open Qptypes;;
|
|
|
|
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 (Nucl_number.of_int 1) Element.F) @
|
|
(Basis.read_element basis_channel (Nucl_number.of_int 2) Element.F)
|
|
in
|
|
|
|
print_string "Long basis\n==========\n";
|
|
let long_basis =
|
|
Long_basis.of_basis basis
|
|
in
|
|
print_endline (Long_basis.to_string long_basis);
|
|
|
|
let short_basis =
|
|
Long_basis.to_basis long_basis
|
|
in
|
|
if (short_basis <> basis) then
|
|
print_endline "(short_basis <> basis)"
|
|
;
|
|
print_string "Short basis\n===========\n";
|
|
print_endline (Basis.to_string basis);
|
|
print_endline ("MD5: "^(Basis.to_md5 basis |> MD5.to_string));
|
|
;;
|
|
|
|
test_module ();
|