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Improved Spindeterminant
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@ -14,7 +14,7 @@ let add_nperm phase = function
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| (Pos,Pos) | (Neg,Neg) -> Pos
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| _ -> Neg
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end
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let pp_phase ppf = function
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| Pos -> Format.fprintf ppf "@[<h>+1@]"
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@ -1,15 +1,29 @@
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type t =
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type s =
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{
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bitstring : Z.t ;
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phase : Phase.t ;
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}
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type t = s option
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let phase = function
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| Some s -> s.phase
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| None -> invalid_arg "Spindeterminant is None"
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let is_none = function
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| None -> true
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| _ -> false
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let bitstring = function
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| Some s -> s.bitstring
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| None -> invalid_arg "Spindeterminant is None"
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let vac =
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Some { bitstring = Z.zero;
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phase = Phase.Pos;
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}
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phase = Phase.Pos; }
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let creation p = function
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| None -> None
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@ -44,101 +58,96 @@ let annihilation q = function
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Some { bitstring ; phase }
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end
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let of_list l =
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let result =
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List.rev l
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|> List.fold_left (fun accu p -> creation p accu) vac
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in
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match result with
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| None -> raise (Invalid_argument "Can't create determinant from list")
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| Some x -> x
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List.rev l
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|> List.fold_left (fun accu p -> creation p accu) vac
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let rec to_list spindet =
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let rec aux accu z =
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if z <> Z.zero then
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let element = (Z.(trailing_zeros z)+1) in
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aux (element::accu) Z.(z land (pred z))
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else List.rev accu
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in aux [] spindet
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let rec to_list = function
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| None -> []
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| Some spindet ->
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let rec aux accu z =
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if z <> Z.zero then
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let element = (Z.(trailing_zeros z)+1) in
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aux (element::accu) Z.(z land (pred z))
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else List.rev accu
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in aux [] spindet.bitstring
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let pp_bitstring ppf bs =
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String.init (Z.numbits bs) (fun i -> if (Z.testbit bs i) then '+' else '-')
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|> Format.fprintf ppf "@[<h>%s@]"
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let pp_spindet ppf s =
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Format.fprintf ppf "@[<h>%a %a@]" Phase.pp_phase s.phase pp_bitstring s.bitstring
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let pp_spindet ppf = function
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| None -> Format.fprintf ppf "@[<h>None@]"
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| Some s ->
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Format.fprintf ppf "@[<h>%a %a@]" Phase.pp_phase s.phase pp_bitstring s.bitstring
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(*-----------------------------------------------------------------------------------*)
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let test_case () =
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let test_creation () =
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let l_a = [ 1 ; 2 ; 3 ; 5 ] in
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let det = of_list l_a in
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Alcotest.(check (list int )) "bitstring 1" (to_list det.bitstring) l_a;
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Alcotest.(check bool) "phase 2" true (det.phase = Phase.Pos);
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let l_b = [ 1 ; 3 ; 2 ; 5 ] in
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let det = of_list l_b in
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Alcotest.(check (list int )) "bitstring 2" (to_list det.bitstring) l_a;
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Alcotest.(check bool) "phase 2" true (det.phase = Phase.Neg);
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let l_a = [ 1 ; 2 ; 3 ; 5 ] in
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let det = of_list l_a in
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Alcotest.(check (list int )) "bitstring 1" l_a (to_list det);
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Alcotest.(check bool) "phase 2" true (phase det = Phase.Pos);
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let l_b = [ 1 ; 3 ; 2 ; 5 ] in
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let det = of_list l_b in
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Alcotest.(check (list int )) "bitstring 2" l_a (to_list det);
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Alcotest.(check bool) "phase 2" true (phase det = Phase.Neg);
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in
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let test_operators () =
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let det =
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creation 5 @@ creation 2 @@ creation 2 @@ creation 1 @@ vac
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in
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Alcotest.(check bool) "none 1" true (det = None);
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let det =
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creation 5 @@ creation 2 @@ creation 2 @@ creation 1 @@ vac
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in
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Alcotest.(check bool) "none 1" true (is_none det);
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let det =
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match (creation 5 @@ creation 3 @@ creation 2 @@ creation 1 @@ vac) 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 l_a = [ 1 ; 2 ; 3 ; 5 ] in
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Alcotest.(check (list int )) "bitstring 1" l_a (to_list det.bitstring);
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Alcotest.(check bool) "phase 1" true (det.phase = Phase.Pos);
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let det =
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creation 5 @@ creation 3 @@ creation 2 @@ creation 1 @@ vac
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in
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let l_a = [ 1 ; 2 ; 3 ; 5 ] in
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Alcotest.(check (list int )) "bitstring 1" l_a (to_list det);
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Alcotest.(check bool) "phase 1" true (phase det = Phase.Pos);
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let det =
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match (creation 1 @@ creation 3 @@ creation 2 @@ creation 5 @@ vac) with
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| Some x -> x
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| None -> assert false
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in
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Alcotest.(check (list int )) "bitstring 2" l_a (to_list det.bitstring);
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Alcotest.(check bool) "phase 2" true (det.phase = Phase.Neg);
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let det =
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creation 1 @@ creation 3 @@ creation 2 @@ creation 5 @@ vac
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in
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Alcotest.(check (list int )) "bitstring 2" l_a (to_list det);
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Alcotest.(check bool) "phase 2" true (phase det = Phase.Neg);
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let l_b = [ 1 ; 3 ; 2 ; 5 ] in
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let det = of_list l_b in
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Alcotest.(check (list int )) "bitstring 3" l_a (to_list det.bitstring);
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Alcotest.(check bool) "phase 3" true (det.phase = Phase.Neg);
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let l_b = [ 1 ; 3 ; 2 ; 5 ] in
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let det = of_list l_b in
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Alcotest.(check (list int )) "bitstring 3" l_a (to_list det);
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Alcotest.(check bool) "phase 3" true (phase det = Phase.Neg);
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Alcotest.(check bool) "none 1" true (annihilation 4 (Some det) = None);
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Alcotest.(check bool) "none 1" true (annihilation 4 det |> is_none);
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let det =
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match annihilation 1 (Some det) with
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| Some x -> x
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| None -> assert false
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in
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Alcotest.(check (list int )) "bitstring 4" (List.tl l_a) (to_list det.bitstring);
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Alcotest.(check bool) "phase 4" true (det.phase = Phase.Neg);
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let det =
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annihilation 1 det
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in
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Alcotest.(check (list int )) "bitstring 4" (List.tl l_a) (to_list det);
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Alcotest.(check bool) "phase 4" true (phase det = Phase.Neg);
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let det =
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match annihilation 3 (Some det) with
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| Some x -> x
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| None -> assert false
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in
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Alcotest.(check (list int )) "bitstring 5" [ 2 ; 5 ] (to_list det.bitstring);
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Alcotest.(check bool) "phase 5" true (det.phase = Phase.Pos);
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let det =
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annihilation 3 det
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in
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Alcotest.(check (list int )) "bitstring 5" [ 2 ; 5 ] (to_list det);
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Alcotest.(check bool) "phase 5" true (phase det = Phase.Pos);
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let det =
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match annihilation 5 @@ annihilation 2 (Some det) with
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| Some x -> x
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| None -> assert false
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in
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Alcotest.(check (list int )) "bitstring 6" [] (to_list det.bitstring);
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Alcotest.(check bool) "phase 6" true (det.phase = Phase.Pos);
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let det =
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annihilation 5 @@ annihilation 2 det
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in
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Alcotest.(check (list int )) "bitstring 6" [] (to_list det);
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Alcotest.(check bool) "phase 6" true (phase det = Phase.Pos);
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in
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[
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@ -146,4 +155,4 @@ let test_case () =
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"Operators", `Quick, test_operators;
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]
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50
CI/Spindeterminant.mli
Normal file
50
CI/Spindeterminant.mli
Normal file
@ -0,0 +1,50 @@
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(**
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A spin-determinant is one of the two determinants in the Waller-Hartree
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double determinant representation of a Slater determinant. It is represented
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as a bit string and a phase factor.
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*)
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type t
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(** {1 Accessors}. *)
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val phase : t -> Phase.t
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(** Phase factor.
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@raise [Invalid_argument] if the spin-determinant is [None].
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*)
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val bitstring : t -> Z.t
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(** Bit string.
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@raise [Invalid_argument] if the spin-determinant is [None].
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*)
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val is_none : t -> bool
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(** Tests if a spin-determinant is [None]. *)
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(** {1 Second quantization operators} *)
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val vac : t
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(** Vacuum state, [vac = Some ]{% $|\rangle$ %} *)
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val creation : int -> t -> t
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(** [creation p] is the creation operator {% $a^\dagger_p$ %}. *)
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val annihilation : int -> t -> t
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(** [annihilation q] is the annihilation operator {% $a_q$ %}. *)
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val of_list : int list -> t
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(** Builds a spin-determinant from a list of orbital indices. If the creation of the
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spin-determinant is not possible because of Pauli's exclusion principle, a [None]
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spin-determinant is returned. *)
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val to_list : t -> int list
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(** Transforms a spin-determinant into a list of orbital indices. *)
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(** {2 Printers}. *)
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val pp_spindet : Format.formatter -> t -> unit
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(** {2 Unit testing} *)
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val test_case : unit -> (string * [> `Quick ] * (unit -> unit)) list
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