mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
178 lines
3.9 KiB
OCaml
178 lines
3.9 KiB
OCaml
open Qptypes;;
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let test_ao () =
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Ezfio.set_file "F2.ezfio" ;
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let b = match Input.Ao_basis.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Ao_basis.to_string b);
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print_endline (Input.Ao_basis.to_rst b |> Rst_string.to_string);
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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 = match Input.Bielec_integrals.read () with
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| Some x -> x
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| None -> assert false
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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 rst = Input.Bielec_integrals.to_rst b in
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let b2 = match Input.Bielec_integrals.of_rst rst with
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| Some x -> x
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| None -> assert false
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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 "rst failed";
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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 = match Input.Bitmasks.read () with
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| Some x -> x
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| None -> assert false
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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_dets () =
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Ezfio.set_file "F2.ezfio" ;
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let b = match Input.Determinants.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Determinants.to_rst b |> Rst_string.to_string ) ;
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print_endline (Input.Determinants.sexp_of_t b |> Sexplib.Sexp.to_string ) ;
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let rst = Input.Determinants.to_rst b in
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let b2 = match Input.Determinants.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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if (b2 = b) then
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print_endline "OK"
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else
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print_endline "Failed"
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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 = match Input.Cisd_sc2.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Cisd_sc2.to_string b);
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let rst = Input.Cisd_sc2.to_rst b in
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let b2 = match Input.Cisd_sc2.of_rst rst with
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| Some x -> x
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| None -> assert false
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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 "rst failed";
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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 = match Input.Electrons.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Electrons.to_string b);
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let rst = Input.Electrons.to_rst b in
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let b2 = match Input.Electrons.of_rst rst with
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| Some x -> x
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| None -> assert false
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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 "Failed in rst"
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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 = match Input.Full_ci.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Full_ci.to_string b);
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let rst = Input.Full_ci.to_rst b in
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let b2 = match Input.Full_ci.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Full_ci.to_string b);
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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 "Failed in rst"
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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 = match Input.Hartree_fock.read () with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Hartree_fock.to_string b);
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let rst = Input.Hartree_fock.to_rst b in
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let b2 = match Input.Hartree_fock.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Hartree_fock.to_string b);
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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 "Failed in rst"
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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 = match Input.Mo_basis.read () with
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| Some x -> x
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| None -> assert false
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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 = match Input.Nuclei.read () with
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| Some x -> x
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| None -> assert false
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in
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let rst = Input.Nuclei.to_rst b in
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let b2 = match Input.Nuclei.of_rst rst with
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| Some x -> x
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| None -> assert false
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in
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print_endline (Input.Nuclei.to_string b);
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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 "Failed in rst"
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;;
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(*
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test_ao ();;
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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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test_bielec_intergals ();;
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test_electrons();
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*)
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test_dets ();
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