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https://github.com/QuantumPackage/qp2.git
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54 lines
1.4 KiB
OCaml
54 lines
1.4 KiB
OCaml
open Core ;;
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open Qptypes ;;
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let test_molecule () =
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let xyz =
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"
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H 1.0 0.54386314 0.00000000 -3.78645152
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O 8.0 1.65102147 0.00000000 -2.35602344
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H 1.0 0.54386314 0.00000000 -0.92559535
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"
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in
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print_string "---\n";
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begin
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try (
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ignore (Molecule.of_xyz_string xyz ~multiplicity:(Multiplicity.of_int 2)) ;
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print_string "Failed in MultiplicityError\n" )
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with
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| Molecule.MultiplicityError _ -> print_string "MultiplicityError OK\n"
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end ;
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print_string "---\n";
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let m = Molecule.of_xyz_string xyz
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in print_endline (Molecule.name m) ;
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let m = Molecule.of_xyz_string xyz ~charge:(Charge.of_int 1) ~multiplicity:(Multiplicity.of_int 2)
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in print_endline (Molecule.name m) ;
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let xyz =
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"
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H 0.54386314 0.00000000 -3.78645152
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O 1.65102147 0.00000000 -2.35602344
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H 0.54386314 0.00000000 -0.92559535
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"
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in
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let m = Molecule.of_xyz_string xyz ~charge:(Charge.of_int (-2))
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in print_endline (Molecule.name m) ;
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print_endline (Molecule.to_string m);
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print_string "---------\n";
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let m = Molecule.of_xyz_file "c2h6.xyz" in
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print_string (Molecule.to_string m);
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print_string "\nDistance matrix\n";
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print_string "---------------\n";
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let d =
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Molecule.distance_matrix m
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in
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Array.iter d ~f:(fun x ->
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Array.iter x ~f:(fun y -> Printf.printf "%12.8f " y);
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print_newline ();
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)
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;;
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test_molecule ();;
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