type s = { bitstring : Z.t ; phase : Phase.t ; } type t = s option type hole = int type particle = int let phase = function | Some s -> s.phase | None -> invalid_arg "Spindeterminant is None" let is_none = function | None -> true | _ -> false let bitstring = function | Some s -> s.bitstring | None -> invalid_arg "Spindeterminant is None" let vac = Some { bitstring = Z.zero; phase = Phase.Pos; } let creation p = function | None -> None | Some spindet -> let i = pred p in if Z.testbit spindet.bitstring i then None else begin let x = Z.(shift_left one i) in let bitstring = Z.logor spindet.bitstring x in let mask = Z.(x-one) in let r = Z.logand bitstring mask in let phase = Phase.add_nperm spindet.phase (Z.popcount r) in Some { bitstring ; phase } end let annihilation h = function | None -> None | Some spindet -> let i = pred h in if not (Z.testbit spindet.bitstring i) then None else begin let x = Z.(shift_left one i) in let mask = Z.(x-one) in let r = Z.logand spindet.bitstring mask in let phase = Phase.add_nperm spindet.phase (Z.popcount r) in let bitstring = Z.logand spindet.bitstring (Z.lognot x) in Some { bitstring ; phase } end let single_excitation_reference h p spindet = creation p @@ annihilation h @@ spindet let single_excitation h p = single_excitation_reference h p let double_excitation_reference h' p' h p spindet = creation p' @@ creation p @@ annihilation h @@ annihilation h' @@ spindet let double_excitation h' p' h p = double_excitation_reference h' p' h p let of_list l = List.rev l |> List.fold_left (fun accu p -> creation p accu) vac let rec to_list = function | None -> [] | Some spindet -> let rec aux accu z = if z <> Z.zero then let element = (Z.(trailing_zeros z)+1) in aux (element::accu) Z.(z land (pred z)) else List.rev accu in aux [] spindet.bitstring let pp_bitstring ppf bs = String.init (Z.numbits bs) (fun i -> if (Z.testbit bs i) then '+' else '-') |> Format.fprintf ppf "@[%s@]" let pp_spindet ppf = function | None -> Format.fprintf ppf "@[None@]" | Some s -> Format.fprintf ppf "@[%a %a@]" Phase.pp_phase s.phase pp_bitstring s.bitstring (*-----------------------------------------------------------------------------------*) let test_case () = let test_creation () = let l_a = [ 1 ; 2 ; 3 ; 5 ] in let det = of_list l_a in Alcotest.(check (list int )) "bitstring 1" l_a (to_list det); Alcotest.(check bool) "phase 2" true (phase det = Phase.Pos); let l_b = [ 1 ; 3 ; 2 ; 5 ] in let det = of_list l_b in Alcotest.(check (list int )) "bitstring 2" l_a (to_list det); Alcotest.(check bool) "phase 2" true (phase det = Phase.Neg); in let test_a_operators () = let det = creation 5 @@ creation 2 @@ creation 2 @@ creation 1 @@ vac in Alcotest.(check bool) "none 1" true (is_none det); let det = creation 5 @@ creation 3 @@ creation 2 @@ creation 1 @@ vac in let l_a = [ 1 ; 2 ; 3 ; 5 ] in Alcotest.(check (list int )) "bitstring 1" l_a (to_list det); Alcotest.(check bool) "phase 1" true (phase det = Phase.Pos); let det = creation 1 @@ creation 3 @@ creation 2 @@ creation 5 @@ vac in Alcotest.(check (list int )) "bitstring 2" l_a (to_list det); Alcotest.(check bool) "phase 2" true (phase det = Phase.Neg); let l_b = [ 1 ; 3 ; 2 ; 5 ] in let det = of_list l_b in Alcotest.(check (list int )) "bitstring 3" l_a (to_list det); Alcotest.(check bool) "phase 3" true (phase det = Phase.Neg); Alcotest.(check bool) "none 1" true (annihilation 4 det |> is_none); let det = annihilation 1 det in Alcotest.(check (list int )) "bitstring 4" (List.tl l_a) (to_list det); Alcotest.(check bool) "phase 4" true (phase det = Phase.Neg); let det = annihilation 3 det in Alcotest.(check (list int )) "bitstring 5" [ 2 ; 5 ] (to_list det); Alcotest.(check bool) "phase 5" true (phase det = Phase.Pos); let det = annihilation 5 @@ annihilation 2 det in Alcotest.(check (list int )) "bitstring 6" [] (to_list det); Alcotest.(check bool) "phase 6" true (phase det = Phase.Pos); in let test_exc_operators () = let l_a = [ 1 ; 2 ; 3 ; 5 ] in let det = of_list l_a in let l_b = [ 1 ; 7 ; 3 ; 5 ] in let det2 = of_list l_b in Alcotest.(check bool) "single 1" true (single_excitation_reference 2 7 det = det2); Alcotest.(check bool) "single 2" true (single_excitation 2 7 det = single_excitation_reference 2 7 det); Alcotest.(check bool) "single 3" true (single_excitation_reference 4 7 det |> is_none); Alcotest.(check bool) "single 4" true (single_excitation 4 7 det |> is_none); let l_c = [ 1 ; 7 ; 6 ; 5 ] in let det3 = of_list l_c in Alcotest.(check bool) "double 1" true (double_excitation_reference 2 7 3 6 det = det3); Alcotest.(check bool) "double 2" true (double_excitation 2 7 3 6 det = double_excitation_reference 2 7 3 6 det); Alcotest.(check bool) "double 3" true (double_excitation_reference 4 7 3 6 det |> is_none); Alcotest.(check bool) "double 4" true (double_excitation 4 7 3 6 det |> is_none); in [ "Creation", `Quick, test_creation; "Creation/Annihilation Operators", `Quick, test_a_operators; "Excitation Operators", `Quick, test_exc_operators; ]