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quantum_package/ocaml/test_basis.ml

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OCaml
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open Core;;
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open Qputils;;
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open Qptypes;;
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let test_module () =
let basis_channel =
let b = "cc-pvdz" in
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In_channel.create (Qpackage.root^"/data/basis/"^(String.lowercase b))
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in
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(*
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let molecule =
let xyz_file = "F2.xyz" in
Molecule.of_xyz_file xyz_file
in
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*)
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let basis =
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(Basis.read_element basis_channel (Nucl_number.of_int 1) Element.F) @
(Basis.read_element basis_channel (Nucl_number.of_int 2) Element.F)
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in
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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));
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;;
test_module ();