mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-04 21:24:02 +01:00
42 lines
1017 B
OCaml
42 lines
1017 B
OCaml
open Core.Std;;
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open Qputils;;
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open Qptypes;;
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let test_module () =
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let basis_channel =
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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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let molecule =
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let xyz_file = "F2.xyz" in
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Molecule.of_xyz_file xyz_file
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in
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let nuclei = molecule.Molecule.nuclei in
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let basis =
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(Basis.read_element basis_channel (Nucl_number.of_int 1) Element.F) @
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(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";
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let long_basis =
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Long_basis.of_basis basis
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in
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print_endline (Long_basis.to_string long_basis);
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let short_basis =
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Long_basis.to_basis long_basis
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in
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if (short_basis <> basis) then
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print_endline "(short_basis <> basis)"
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;
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print_string "Short basis\n===========\n";
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print_endline (Basis.to_string basis);
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print_endline ("MD5: "^(Basis.to_md5 basis |> MD5.to_string));
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;;
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test_module ();
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