2014-10-29 22:13:03 +01:00
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open Qptypes;;
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2014-10-17 22:25:45 +02:00
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let test_ao () =
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2014-10-17 15:07:07 +02:00
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Ao_basis.read ()
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in
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print_endline (Input.Ao_basis.to_string b);
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2014-10-29 22:13:03 +01:00
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print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string);
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2014-10-17 15:07:07 +02:00
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;;
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2014-10-17 22:25:45 +02:00
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let test_bielec_intergals () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Bielec_integrals.read ()
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in
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2014-10-26 12:46:17 +01:00
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let output = Input.Bielec_integrals.to_string b
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in
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print_endline output;
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2014-10-17 22:25:45 +02:00
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;;
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2014-10-18 00:10:25 +02:00
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let test_bitmasks () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Bitmasks.read ()
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in
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print_endline (Input.Bitmasks.to_string b);
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;;
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2014-10-18 23:18:54 +02:00
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let test_cis () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Cis_dressed.read ()
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in
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print_endline (Input.Cis_dressed.to_string b);
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;;
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2014-10-20 12:19:12 +02:00
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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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2014-10-29 00:12:45 +01:00
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(*print_endline (Input.Determinants.debug b);*)
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2014-10-20 12:19:12 +02:00
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print_endline (Input.Determinants.to_string b);
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;;
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2014-10-21 22:18:57 +02:00
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let test_cisd_sc2 () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Cisd_sc2.read ()
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in
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print_endline (Input.Cisd_sc2.to_string b);
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;;
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2014-10-21 23:23:37 +02:00
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let test_electrons () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Electrons.read ()
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in
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print_endline (Input.Electrons.to_string b);
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;;
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2014-10-21 23:32:47 +02:00
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let test_fci () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Full_ci.read ()
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in
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print_endline (Input.Full_ci.to_string b);
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;;
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2014-10-22 00:12:23 +02:00
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let test_hf () =
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Ezfio.set_file "F2.ezfio" ;
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let b = Input.Hartree_fock.read ()
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in
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print_endline (Input.Hartree_fock.to_string b);
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;;
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2014-10-24 00:25:15 +02:00
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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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2014-10-29 16:56:16 +01:00
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print_endline (Input.Mo_basis.debug b);
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2014-10-24 00:25:15 +02:00
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;;
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2014-10-24 00:42:07 +02:00
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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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2014-10-29 22:13:03 +01:00
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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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print_endline (Input.Nuclei.to_string b);
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;;
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2014-10-22 00:12:23 +02:00
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(*
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test_ao ();;
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test_bielec_intergals ();;
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test_bitmasks ();
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test_cis ();
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test_cisd_sc2 ();
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2014-10-26 12:46:17 +01:00
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test_dets ();
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test_hf ();;
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2014-10-24 00:25:15 +02:00
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test_mo ();;
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2014-10-24 00:42:07 +02:00
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test_nucl ();
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2014-10-25 21:24:21 +02:00
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*)
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2014-10-29 22:13:03 +01:00
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test_nucl_read();;
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2014-10-25 21:24:21 +02:00
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