100 lines
1.9 KiB
OCaml
100 lines
1.9 KiB
OCaml
let test_ao () =
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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.debug b);
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print_endline (Input.Ao_basis.to_string b);
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;;
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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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let output = Input.Bielec_integrals.to_string b
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in
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print_endline output;
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let b2 = Input.Bielec_integrals.of_string output in
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if (b = b2) then
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print_endline "OK"
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else
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print_endline "b <> b2"
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;
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;;
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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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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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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.to_string b);
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;;
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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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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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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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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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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.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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(*
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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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test_dets ();
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test_hf ();;
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test_mo ();;
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test_nucl ();
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*)
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test_ao ();;
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