type s = { bitstring : Bitstring.t; phase : Phase.t ; } type t = s option type hole = int type particle = int let phase = function | Some s -> s.phase | None -> Phase.Pos let is_none = function | None -> true | _ -> false let bitstring = function | Some s -> s.bitstring | None -> invalid_arg "Spindeterminant is None" let vac n = Some { bitstring = Bitstring.zero n; phase = Phase.Pos; } let creation p = function | None -> None | Some spindet -> let i = pred p in if Bitstring.testbit spindet.bitstring i then None else begin let numbits = Bitstring.numbits spindet.bitstring in let x = Bitstring.shift_left_one numbits i in let bitstring = Bitstring.logor spindet.bitstring x in let mask = Bitstring.minus_one x in let r = Bitstring.logand bitstring mask in let phase = Phase.add_nperm spindet.phase (Bitstring.popcount r) in Some { bitstring ; phase } end let annihilation h = function | None -> None | Some spindet -> let i = pred h in if not (Bitstring.testbit spindet.bitstring i) then None else begin let numbits = Bitstring.numbits spindet.bitstring in let x = Bitstring.shift_left_one numbits i in let mask = Bitstring.minus_one x in let r = Bitstring.logand spindet.bitstring mask in let phase = Phase.add_nperm spindet.phase (Bitstring.popcount r) in let bitstring = Bitstring.logand spindet.bitstring (Bitstring.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 degree t t' = Bitstring.hamdist (bitstring t) (bitstring t') / 2 let holes_of t t' = Bitstring.logand (bitstring t) (Bitstring.logxor (bitstring t) (bitstring t')) |> Bitstring.to_list let particles_of t t' = Bitstring.logand (bitstring t') (Bitstring.logxor (bitstring t) (bitstring t')) |> Bitstring.to_list let holes_particles_of t t' = let x = Bitstring.logxor (bitstring t) (bitstring t') in let holes = Bitstring.logand (bitstring t) x |> Bitstring.to_list and particles = Bitstring.logand (bitstring t') x |> Bitstring.to_list in List.rev_map2 (fun h p -> (h,p)) holes particles |> List.rev let set_phase p = function | Some t -> Some { t with phase = p } | None -> None let negate_phase = function | Some t -> Some { t with phase = Phase.neg t.phase } | None -> None let of_bitstring ?(phase=Phase.Pos) bitstring = Some { bitstring ; phase } let of_list n l = List.rev l |> List.fold_left (fun accu p -> creation p accu) (vac n) let to_list = function | None -> [] | Some spindet -> let rec aux accu z = if not (Bitstring.is_zero z) then let element = ((Bitstring.trailing_zeros z)+1) in (aux [@tailcall]) (element::accu) (Bitstring.logand z (Bitstring.minus_one z) ) else List.rev accu in aux [] spindet.bitstring let to_array t = to_list t |> Array.of_list let n_electrons = function | Some t -> Bitstring.popcount t.bitstring | None -> 0 let pp n ppf = function | None -> Format.fprintf ppf "@[None@]" | Some s -> Format.fprintf ppf "@[%a %a@]" Phase.pp s.phase Bitstring.pp s.bitstring (*-----------------------------------------------------------------------------------*) let test_case () = let test_creation () = let l_a = [ 1 ; 2 ; 3 ; 5 ] in let det = of_list 10 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 10 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 10) in Alcotest.(check bool) "none 1" true (is_none det); let det = creation 5 @@ creation 3 @@ creation 2 @@ creation 1 @@ (vac 10) 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 10) 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 10 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 10 l_a in let l_b = [ 1 ; 7 ; 3 ; 5 ] in let det2 = of_list 10 l_b in Format.printf "%a@." (pp 7) det; Format.printf "%a@." (pp 7) det2; Format.printf "%a@." (pp 7) (single_excitation_reference 2 7 det); 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 10 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 let test_exc_spindet () = let l_a = [ 1 ; 2 ; 3 ; 5 ] in let det = of_list 10 l_a in let l_b = [ 1 ; 7 ; 3 ; 5 ] in let det2 = of_list 10 l_b in Alcotest.(check int) "single" 1 (degree det det2); Alcotest.(check (list int)) "holes" [2] (holes_of det det2); Alcotest.(check (list int)) "particles" [7] (particles_of det det2); let l_b = [ 1 ; 7 ; 3 ; 6 ] in let det2 = of_list 10 l_b in Alcotest.(check int) "double" 2 (degree det det2); Alcotest.(check (list int)) "holes" [2 ; 5] (holes_of det det2); Alcotest.(check (list int)) "particles" [6 ; 7] (particles_of det det2); in [ "Creation", `Quick, test_creation; "Creation/Annihilation Operators", `Quick, test_a_operators; "Excitation Operators", `Quick, test_exc_operators; "Excitation of spindet", `Quick, test_exc_spindet; ]