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https://github.com/LCPQ/quantum_package
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Simplified tests
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@ -35,7 +35,6 @@ let test_dets () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Determinants.read ()
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in
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(*print_endline (Input.Determinants.debug b);*)
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print_endline (Input.Determinants.to_string b);
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;;
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@ -71,37 +70,19 @@ let test_mo () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Mo_basis.read ()
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in
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print_endline (Input.Mo_basis.debug b);
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print_endline (Input.Mo_basis.to_string b);
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;;
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let test_nucl () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Nuclei.read ()
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in
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print_endline (Input.Nuclei.to_string b);
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;;
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let test_nucl_read () =
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let rst_input = Rst_string.of_string "
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Molecule
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========
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Nuclear coordinates in xyz format (Angstroms) ::
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2
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F 9 0.00000000 0.00000000 -0.70000000
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F 9 0.00000000 0.00000000 0.70000000
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Electrons
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=========
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" in
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let b = Input.Nuclei.of_rst rst_input
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in
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let b = Input.Nuclei.read () in
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let rst = Input.Nuclei.to_rst b in
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let new_b = Input.Nuclei.of_rst rst in
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print_endline (Input.Nuclei.to_string b);
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if (b = new_b) then
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print_endline "OK"
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else
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print_endline "Failed in rst"
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;;
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(*
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@ -115,5 +96,5 @@ test_hf ();;
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test_mo ();;
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test_nucl ();
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*)
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test_nucl_read();;
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test_nucl();;
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