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Generalized bitstrings

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This commit is contained in:
Anthony Scemama 2019-03-26 01:20:17 +01:00
parent b28212a959
commit 97eacaba23
11 changed files with 260 additions and 263 deletions
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8
CI/CI.ml
View File

@ -637,12 +637,14 @@ let second_order_sum2 { det_space ; m_H ; m_S2 ; eigensystem ; n_states }
let is_internal det_space =
let mo_class = DeterminantSpace.mo_class det_space in
let numbits = Array.length @@ MOClass.mo_class_array mo_class in
let m l =
List.fold_left (fun accu i ->
let j = i-1 in Bitstring.(logor accu (shift_left_one j))
) Bitstring.zero l
let j = i-1 in
Bitstring.logor accu (Bitstring.shift_left_one numbits j)
) (Bitstring.zero numbits) l
in
let mo_class = DeterminantSpace.mo_class det_space in
let active_mask = m (MOClass.active_mos mo_class) in
let occ_mask = m (MOClass.core_mos mo_class) in
let inactive_mask = m (MOClass.inactive_mos mo_class) in

38
CI/Determinant.ml
View File

@ -14,10 +14,10 @@ let alfa t = t.alfa
let beta t = t.beta
let vac =
let vac n =
{
alfa = Spindeterminant.vac ;
beta = Spindeterminant.vac ;
alfa = Spindeterminant.vac n;
beta = Spindeterminant.vac n;
}
let phase t =
@ -55,9 +55,9 @@ let degree t t' =
(degree_alfa t t') + (degree_beta t t')
let of_lists a b =
let alfa = Spindeterminant.of_list a
and beta = Spindeterminant.of_list b
let of_lists n a b =
let alfa = Spindeterminant.of_list n a
and beta = Spindeterminant.of_list n b
in of_spindeterminants alfa beta
@ -103,7 +103,7 @@ let test_case () =
let test_creation () =
let l_a = [ 1 ; 2 ; 3 ; 5 ; 64 ]
and l_b = [ 2 ; 3 ; 5 ; 65 ] in
let det = of_lists l_a l_b in
let det = of_lists 66 l_a l_b in
let z_a = alfa det
and z_b = beta det in
Alcotest.(check (list int )) "alfa" (Spindeterminant.to_list z_a) l_a;
@ -114,19 +114,19 @@ let test_case () =
let test_phase () =
let l_a = [ 1 ; 2 ; 3 ; 64 ; 5 ]
and l_b = [ 2 ; 3 ; 5 ; 65 ] in
let det = of_lists l_a l_b in
let det = of_lists 66 l_a l_b in
Alcotest.(check bool) "phase" (phase det = Phase.Neg) true;
let l_a = [ 1 ; 2 ; 3 ; 64 ; 5 ]
and l_b = [ 3 ; 2 ; 5 ; 65 ] in
let det = of_lists l_a l_b in
let det = of_lists 66 l_a l_b in
Alcotest.(check bool) "phase" (phase det = Phase.Pos) true;
let l_a = [ 1 ; 3 ; 2 ; 64 ; 5 ]
and l_b = [ 3 ; 2 ; 5 ; 65 ] in
let det = of_lists l_a l_b in
let det = of_lists 66 l_a l_b in
Alcotest.(check bool) "phase" (phase det = Phase.Neg) true;
let l_a = [ 1 ; 3 ; 2 ; 64 ; 5 ]
and l_b = [ 3 ; 2 ; 65 ; 5 ] in
let det = of_lists l_a l_b in
let det = of_lists 66 l_a l_b in
Alcotest.(check bool) "phase" (phase det = Phase.Pos) true;
in
@ -134,22 +134,22 @@ let test_case () =
let det =
let open Spin in
creation Alfa 1 @@ creation Alfa 3 @@ creation Alfa 2 @@ creation Alfa 5 @@
creation Beta 1 @@ creation Beta 3 @@ creation Beta 4 @@ creation Beta 5 @@ vac
creation Beta 1 @@ creation Beta 3 @@ creation Beta 4 @@ creation Beta 5 @@ vac 10
in
Alcotest.(check bool) "creation 1" true
(det = of_lists [ 1 ; 3 ; 2 ; 5 ] [1 ; 3 ; 4 ; 5 ] );
(det = of_lists 10 [ 1 ; 3 ; 2 ; 5 ] [1 ; 3 ; 4 ; 5 ] );
let det' =
single_excitation Spin.Alfa 3 6 det
in
Alcotest.(check bool) "single_exc 1" true
(det' = of_lists [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 5 ] );
(det' = of_lists 10 [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 5 ] );
let det' =
single_excitation Spin.Beta 3 6 det
in
Alcotest.(check bool) "single_exc 2" true
(det' = of_lists [ 1 ; 3 ; 2 ; 5 ] [1 ; 6 ; 4 ; 5 ] );
(det' = of_lists 10 [ 1 ; 3 ; 2 ; 5 ] [1 ; 6 ; 4 ; 5 ] );
let det' =
single_excitation Spin.Alfa 4 6 det
@ -164,26 +164,26 @@ let test_case () =
let det' =
double_excitation Spin.Alfa 3 6 Spin.Alfa 2 7 det
in
let det'' = of_lists [ 1 ; 6 ; 7 ; 5 ] [1 ; 3 ; 4 ; 5 ] in
let det'' = of_lists 10 [ 1 ; 6 ; 7 ; 5 ] [1 ; 3 ; 4 ; 5 ] in
Alcotest.(check bool) "double_exc 1" true (det' = det'');
let det' =
double_excitation Spin.Beta 3 6 Spin.Beta 5 7 det
in
Alcotest.(check bool) "double_exc 2" true
(det' = of_lists [ 1 ; 3 ; 2 ; 5 ] [1 ; 6 ; 4 ; 7 ] );
(det' = of_lists 10 [ 1 ; 3 ; 2 ; 5 ] [1 ; 6 ; 4 ; 7 ] );
let det' =
double_excitation Spin.Alfa 3 6 Spin.Beta 5 7 det
in
Alcotest.(check bool) "double_exc 3" true
(det' = of_lists [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 7 ] );
(det' = of_lists 10 [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 7 ] );
let det' =
double_excitation Spin.Beta 5 7 Spin.Alfa 3 6 det
in
Alcotest.(check bool) "double_exc 4" true
(det' = of_lists [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 7 ] );
(det' = of_lists 10 [ 1 ; 6 ; 2 ; 5 ] [1 ; 3 ; 4 ; 7 ] );
let det' =
double_excitation Spin.Alfa 4 6 Spin.Alfa 2 7 det

10
CI/Determinant.mli
View File

@ -29,8 +29,9 @@ val is_none : t -> bool
(** {1 Second quantization operators} *)
val vac : t
(** Vacuum state, [vac = Some ]{% $|\rangle$ %} *)
val vac : int -> t
(** Vacuum state, [vac = Some ]{% $|\rangle$ %}. The integer parameter is the size of the
MO basis set. *)
val creation : Spin.t -> particle -> t -> t
(** [creation spin p] is the creation operator {% $a^\dagger_p$ %}. *)
@ -65,8 +66,9 @@ val of_spindeterminants : Spindeterminant.t -> Spindeterminant.t -> t
[Spindeterminant.t].
*)
val of_lists : int list -> int list -> t
(** Creates a Slater determinant from a two lists of orbital indices. *)
val of_lists : int -> int list -> int list -> t
(** Creates a Slater determinant from a two lists of orbital indices.
The integer parameter is the size of the MO basis set. *)
val negate_phase : t -> t
(** Returns the same determinant with the phase negated. *)

9
CI/Excitation.ml
View File

@ -18,6 +18,7 @@ let single_of_spindet t t' =
and d' = Spindeterminant.bitstring t'
in
let tmp = Bitstring.logxor d d' in
let shift_left_one = Bitstring.(shift_left_one (numbits tmp)) in
let hole_z = Bitstring.logand (Spindeterminant.bitstring t ) tmp
and particle_z = Bitstring.logand (Spindeterminant.bitstring t') tmp
in
@ -32,8 +33,8 @@ let single_of_spindet t t' =
let mask =
let h = high-1 in
let l = low in
let mask_up = Bitstring.shift_left_one h |> Bitstring.minus_one
and mask_dn = Bitstring.plus_one @@ Bitstring.lognot (Bitstring.shift_left_one l)
let mask_up = shift_left_one h |> Bitstring.minus_one
and mask_dn = Bitstring.plus_one @@ Bitstring.lognot (shift_left_one l)
in Bitstring.logand mask_up mask_dn
in
let phase =
@ -150,7 +151,7 @@ let test_case () =
let test_single () =
let l_a = [ 1 ; 2 ; 3 ; 5 ; 64 ]
and l_b = [ 2 ; 3 ; 5 ; 65 ] in
let det1 = Determinant.of_lists l_a l_b in
let det1 = Determinant.of_lists 66 l_a l_b in
let det2 = Determinant.single_excitation Spin.Alfa 3 7 det1 in
let t = single_of_det det1 det2 in
Alcotest.(check bool) "single 1" true (t = Single (Phase.Pos, { hole=3 ; particle=7 ; spin=Spin.Alfa}) );
@ -171,7 +172,7 @@ let test_case () =
let test_double () =
let l_a = [ 1 ; 2 ; 3 ; 5 ; 64 ]
and l_b = [ 2 ; 3 ; 5 ; 65 ] in
let det1 = Determinant.of_lists l_a l_b in
let det1 = Determinant.of_lists 66 l_a l_b in
let det2 = Determinant.double_excitation Spin.Alfa 3 7 Spin.Alfa 2 6 det1 in
let t = double_of_det det1 det2 in
Alcotest.(check bool) "double 1" true

19
CI/F12CI.ml
View File

@ -64,18 +64,29 @@ let f_ij mo_basis ki kj =
let is_internal det_space =
let mo_class = DeterminantSpace.mo_class det_space in
let mo_num = Array.length @@ MOClass.mo_class_array mo_class in
let m l =
List.fold_left (fun accu i ->
let j = i-1 in Bitstring.(logor accu (shift_left_one j))
) Bitstring.zero l
let j = i-1 in Bitstring.logor accu (Bitstring.shift_left_one mo_num j)
) (Bitstring.zero mo_num) l
in
let mo_class = DeterminantSpace.mo_class det_space in
let aux_mask = m (MOClass.auxiliary_mos mo_class) in
let aux_mask = m (MOClass.auxiliary_mos mo_class) in
fun a ->
let alfa =
Determinant.alfa a
|> Spindeterminant.bitstring
in
(*
let beta =
Determinant.beta a
|> Spindeterminant.bitstring
in
let a = Bitstring.logand aux_mask alfa
and b = Bitstring.logand aux_mask beta
in Bitstring.popcount a + Bitstring.popcount b < 2
*)
if not (Bitstring.logand aux_mask alfa |> Bitstring.is_zero ) then
false
else

51
CI/Spindeterminant.ml
View File

@ -23,8 +23,8 @@ let bitstring = function
| None -> invalid_arg "Spindeterminant is None"
let vac =
Some { bitstring = Bitstring.zero;
let vac n =
Some { bitstring = Bitstring.zero n;
phase = Phase.Pos; }
@ -36,7 +36,8 @@ let creation p = function
None
else
begin
let x = Bitstring.shift_left_one i in
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
@ -53,7 +54,8 @@ let annihilation h = function
None
else
begin
let x = Bitstring.shift_left_one i in
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
@ -81,16 +83,16 @@ let degree t =
let holes_of t t' =
Bitstring.logand (bitstring t) (Bitstring.logxor (bitstring t) (bitstring t'))
|> Bitstring.to_list []
|> Bitstring.to_list
let particles_of t t' =
Bitstring.logand (bitstring t') (Bitstring.logxor (bitstring t) (bitstring t'))
|> Bitstring.to_list []
|> 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 []
let holes = Bitstring.logand (bitstring t) x |> Bitstring.to_list
and particles = Bitstring.logand (bitstring t') x |> Bitstring.to_list
in
List.map2 (fun h p -> (h,p)) holes particles
@ -103,9 +105,9 @@ let negate_phase = function
let of_bitstring ?(phase=Phase.Pos) bitstring =
Some { bitstring ; phase }
let of_list l =
let of_list n l =
List.rev l
|> List.fold_left (fun accu p -> creation p accu) vac
|> List.fold_left (fun accu p -> creation p accu) (vac n)
let rec to_list = function
@ -127,7 +129,7 @@ let n_electrons = function
let pp_spindet n ppf = function
| None -> Format.fprintf ppf "@[<h>None@]"
| Some s ->
Format.fprintf ppf "@[<h>%a %a@]" Phase.pp_phase s.phase (Bitstring.pp_bitstring n)
Format.fprintf ppf "@[<h>%a %a@]" Phase.pp_phase s.phase Bitstring.pp
s.bitstring
@ -140,36 +142,36 @@ let test_case () =
let test_creation () =
let l_a = [ 1 ; 2 ; 3 ; 5 ] in
let det = of_list l_a 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 l_b 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
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
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
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 l_b 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);
@ -197,16 +199,19 @@ let test_case () =
let test_exc_operators () =
let l_a = [ 1 ; 2 ; 3 ; 5 ] in
let det = of_list l_a in
let det = of_list 10 l_a in
let l_b = [ 1 ; 7 ; 3 ; 5 ] in
let det2 = of_list l_b in
let det2 = of_list 10 l_b in
Format.printf "%a@." (pp_spindet 7) det;
Format.printf "%a@." (pp_spindet 7) det2;
Format.printf "%a@." (pp_spindet 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 l_c 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);
@ -215,14 +220,14 @@ let test_case () =
let test_exc_spindet () =
let l_a = [ 1 ; 2 ; 3 ; 5 ] in
let det = of_list l_a in
let det = of_list 10 l_a in
let l_b = [ 1 ; 7 ; 3 ; 5 ] in
let det2 = of_list l_b 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 l_b 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);

10
CI/Spindeterminant.mli
View File

@ -29,8 +29,9 @@ val negate_phase : t -> t
(** {1 Second quantization operators} *)
val vac : t
(** Vacuum state, [vac = Some ]{% $|\rangle$ %} *)
val vac : int -> t
(** Vacuum state, [vac = Some ]{% $|\rangle$ %}. The integer parameter contains the
number of orbitals in the basis set. *)
val creation : particle -> t -> t
(** [creation p] is the creation operator {% $a^\dagger_p$ %}. *)
@ -66,10 +67,11 @@ val n_electrons : t -> int
val of_bitstring : ?phase:Phase.t -> Bitstring.t -> t
(** Creates from a bitstring and an optional phase.*)
val of_list : int list -> t
val of_list : int -> int list -> t
(** Builds a spin-determinant from a list of orbital indices. If the creation of the
spin-determinant is not possible because of Pauli's exclusion principle, a [None]
spin-determinant is returned. *)
spin-determinant is returned.
The first integer is the size of the MO basis set. *)
val to_list : t -> int list
(** Transforms a spin-determinant into a list of orbital indices. *)

10
CI/SpindeterminantSpace.ml
View File

@ -17,8 +17,9 @@ let fci_of_mo_basis ~frozen_core mo_basis elec_num =
let mo_num = MOBasis.size mo_basis in
let mo_class = MOClass.fci ~frozen_core mo_basis in
let m l =
List.fold_left (fun accu i -> let j = i-1 in Bitstring.(logor accu (shift_left_one j))
) Bitstring.zero l
List.fold_left (fun accu i -> let j = i-1 in
Bitstring.logor accu (Bitstring.shift_left_one mo_num j)
) (Bitstring.zero mo_num) l
in
let occ_mask = m (MOClass.core_mos mo_class)
and active_mask = m (MOClass.active_mos mo_class)
@ -39,8 +40,9 @@ let cas_of_mo_basis mo_basis ~frozen_core elec_num n m =
let mo_num = MOBasis.size mo_basis in
let mo_class = MOClass.cas_sd ~frozen_core mo_basis n m in
let m l =
List.fold_left (fun accu i -> let j = i-1 in Bitstring.(logor accu (Bitstring.shift_left_one j))
) Bitstring.zero l
List.fold_left (fun accu i -> let j = i-1 in
Bitstring.logor accu (Bitstring.shift_left_one mo_num j)
) (Bitstring.zero mo_num) l
in
let active_mask = m (MOClass.active_mos mo_class) in
let occ_mask = m (MOClass.core_mos mo_class) in

364
Utils/Bitstring.ml
View File

@ -1,131 +1,171 @@
module One = struct
type t = int
let of_int x =
assert (x > 0); x
let numbits _ = 63
let zero = 0
let is_zero x = x = 0
let shift_left x i = x lsl i
let shift_right x i = x lsr i
let shift_left_one i = 1 lsl i
let testbit x i = ( (x lsr i) land 1 ) = 1
let logor a b = a lor b
let logxor a b = a lxor b
let logand a b = a land b
let lognot a = lnot a
let minus_one a = a - 1
let plus_one a = a + 1
let popcount = function
| 0 -> 0
| r -> Util.popcnt (Int64.of_int r)
let trailing_zeros r =
Util.trailz (Int64.of_int r)
let hamdist a b =
a lxor b
|> Int64.of_int
|> Util.popcnt
let pp ppf s =
Format.fprintf ppf "@[@[%a@]i@]" (Util.pp_bitstring 64)
(Z.of_int s)
end
module Many = struct
type t = Z.t
let of_int = Z.of_int
let of_z x = x
let zero = Z.zero
let is_zero x = x = Z.zero
let shift_left = Z.shift_left
let shift_right = Z.shift_right
let shift_left_one i = Z.shift_left Z.one i
let testbit = Z.testbit
let logor = Z.logor
let logxor = Z.logxor
let logand = Z.logand
let lognot = Z.lognot
let minus_one = Z.pred
let plus_one = Z.succ
let trailing_zeros = Z.trailing_zeros
let hamdist = Z.hamdist
let numbits i = max (Z.numbits i) 64
let popcount z =
if z = Z.zero then 0 else Z.popcount z
let pp ppf s =
Format.fprintf ppf "@[@[%a@]m@]" (Util.pp_bitstring (Z.numbits s)) s
end
type t =
| One of int
| One of int
| Many of Z.t
let of_int x =
One (One.of_int x)
(*
let of_int x = One x
*)
let of_int x = Many (Z.of_int x)
let of_z x =
if Z.numbits x < 64 then One (Z.to_int x) else Many (Many.of_z x)
let of_z x = if (Z.lt x (Z.of_int max_int)) then One (Z.to_int x) else Many x
(*
let zero = One 0
*)
let zero = Many Z.zero
let zero = function
| n when n < 64 -> One (One.zero)
| _ -> Many (Many.zero)
let numbits = function
| One x -> One.numbits x
| Many x -> Many.numbits x
let is_zero = function
| One x -> assert false (* x = 0 *)
| Many x -> x = Z.zero
| One x -> One.is_zero x
| Many x -> Many.is_zero x
let shift_left x i = match x with
| One x -> One (One.shift_left x i)
| Many x -> Many (Many.shift_left x i)
let shift_left x i =
match x with
| One x -> assert false (*
let y = x lsl i in
if y lsr i = x then
One y
else
Many (Z.shift_left (Z.of_int x) i)
*)
| Many x -> Many (Z.shift_left x i)
let shift_right x i = match x with
| One x -> One (One.shift_right x i)
| Many x -> Many (Many.shift_right x i)
let shift_left_one = function
| n when n < 64 -> fun i -> One (One.shift_left_one i)
| _ -> fun i -> Many (Many.shift_left_one i)
let shift_right x i =
match x with
| One x -> assert false (* One (x lsr i) *)
| Many x -> Z.shift_right x i |> of_z
let shift_left_one =
let memo =
Array.init 512 (fun i ->
(*
if i < 63 then
One (1 lsl i)
else
*)
Many (Z.(shift_left one i)))
in
fun i ->
if i < 512 then
memo.(i)
else
Many (Z.(shift_left one i))
let testbit bs i =
match bs with
| One one -> assert false (* (one lsr i) land 1 = 1 *)
| Many z -> Z.testbit z i
let testbit = function
| One x -> One.testbit x
| Many x -> Many.testbit x
let logor a b =
match a,b with
| One a, One b -> assert false (* One (a lor b) *)
| One a, Many b -> Many (Z.logor (Z.of_int a) b)
| Many a, One b -> Many (Z.logor a (Z.of_int b))
| Many a, Many b -> Many (Z.logor a b)
| One a, One b -> One (One.logor a b)
| Many a, Many b -> Many (Many.logor a b)
| _ -> invalid_arg "Bitstring.logor"
let logxor a b =
match a,b with
| One a, One b -> assert false (* One (a lxor b) *)
| One a, Many b -> Many (Z.logxor (Z.of_int a) b)
| Many a, One b -> Many (Z.logxor a (Z.of_int b))
| Many a, Many b -> Many (Z.logxor a b)
| One a, One b -> One (One.logxor a b)
| Many a, Many b -> Many (Many.logxor a b)
| _ -> invalid_arg "Bitstring.logxor"
let logand a b =
match a,b with
| One a, One b -> assert false (* One (a land b) *)
| One a, Many b -> Many (Z.logand (Z.of_int a) b)
| Many a, One b -> Many (Z.logand a (Z.of_int b))
| Many a, Many b -> Many (Z.logand a b)
| One a, One b -> One (One.logand a b)
| Many a, Many b -> Many (Many.logand a b)
| _ -> invalid_arg "Bitstring.logand"
let lognot = function
| One a -> Many ( Z.(lognot @@ of_int a) )
| Many a -> Many ( Z.lognot a )
| One x -> One (One.lognot x)
| Many x -> Many (Many.lognot x)
let minus_one = function
| One a -> assert false (* One ( a-1 ) *)
| Many a -> Many ( Z.(a-one) )
| One x -> One (One.minus_one x)
| Many x -> Many (Many.minus_one x)
let plus_one = function
| One a -> assert false (* One ( a+1 ) *)
| Many a -> Many ( Z.(a+one) )
let popcount = function
| One r -> assert false (* Util.popcnt (Int64.of_int r) *)
| Many r when r = Z.zero -> 0
| Many r -> Z.popcount r
| One x -> One (One.plus_one x)
| Many x -> Many (Many.plus_one x)
let trailing_zeros = function
| One r -> assert false (* Util.trailz (Int64.of_int r) *)
| Many r -> Z.trailing_zeros r
| One x -> One.trailing_zeros x
| Many x -> Many.trailing_zeros x
let hamdist a b = match a, b with
| One a, One b -> One.hamdist a b
| Many a, Many b -> Many.hamdist a b
| _ -> invalid_arg "Bitstring.hamdist"
let popcount = function
| One x -> One.popcount x
| Many x -> Many.popcount x
let pp ppf = function
| One x -> One.pp ppf x
| Many x -> Many.pp ppf x
let hamdist a b =
match a,b with
| One a, One b -> assert false (* a lxor b |> Int64.of_int |> Util.popcnt *)
| One a, Many b -> Z.hamdist (Z.of_int a) b
| Many a, One b -> Z.hamdist a (Z.of_int b)
| Many a, Many b -> Z.hamdist a b
let rec to_list accu = function
| t when (t = Many Z.zero || t = One 0) -> List.rev accu
let rec to_list ?(accu=[]) = function
| t when (is_zero t) -> List.rev accu
| t -> let newlist =
(trailing_zeros t + 1)::accu
in
to_list newlist (logand t (minus_one t))
to_list ~accu:newlist (logand t (minus_one t))
(** [permtutations m n] generates the list of all possible [n]-bit
@ -149,118 +189,46 @@ let permtutations m n =
let t'' = shift_right (minus_one (logand (lognot t) t')) (trailing_zeros u + 1) in
aux (k-1) (logor t' t'') (u :: rest)
in
aux (Util.binom n m) (minus_one (shift_left_one m)) []
let pp_bitstring n ppf s =
Format.fprintf ppf "@[%a@]" (Util.pp_bitstring n) (
match s with
| Many b -> b
| One b -> Z.of_int b )
aux (Util.binom n m) (minus_one (shift_left_one m m)) []
(*-----------------------------------------------------------------------------------*)
(* TODO
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);
let test_one_many () =
let x = 8745687 in
let z = Z.of_int 8745687 in
let one_x = One x in
let many_x = Many z in
Alcotest.(check bool) "of_x" true (one_x = (of_int x));
Alcotest.(check bool) "of_z" true (one_x = (of_z z));
Alcotest.(check bool) "shift_left1" true (One (x lsl 3) = shift_left one_x 3);
Alcotest.(check bool) "shift_left2" true (Many (Z.shift_left z 3) = shift_left many_x 3);
Alcotest.(check bool) "shift_left3" true (Many (Z.shift_left z 100) = shift_left many_x 100);
Alcotest.(check bool) "shift_right1" true (One (x lsr 3) = shift_right one_x 3);
Alcotest.(check bool) "shift_right2" true (Many (Z.shift_right z 3) = shift_right many_x 3);
Alcotest.(check bool) "shift_left_one1" true (One (1 lsl 3) = shift_left_one 4 3);
Alcotest.(check bool) "shift_left_one2" true (Many (Z.shift_left Z.one 200) = shift_left_one 300 200);
Alcotest.(check bool) "testbit1" true (testbit (One 8) 3);
Alcotest.(check bool) "testbit2" false (testbit (One 8) 2);
Alcotest.(check bool) "testbit3" false (testbit (One 8) 4);
Alcotest.(check bool) "testbit4" true (testbit (Many (Z.of_int 8)) 3);
Alcotest.(check bool) "testbit5" false (testbit (Many (Z.of_int 8)) 2);
Alcotest.(check bool) "testbit6" false (testbit (Many (Z.of_int 8)) 4);
Alcotest.(check bool) "logor1" true (One (1 lor 2) = logor (One 1) (One 2));
Alcotest.(check bool) "logor2" true (Many (Z.of_int (1 lor 2)) = logor (Many Z.one) (Many (Z.of_int 2)));
Alcotest.(check bool) "logxor1" true (One (1 lxor 2) = logxor (One 1) (One 2));
Alcotest.(check bool) "logxor2" true (Many (Z.of_int (1 lxor 2)) = logxor (Many Z.one) (Many (Z.of_int 2)));
Alcotest.(check bool) "logand1" true (One (1 land 2) = logand (One 1) (One 2));
Alcotest.(check bool) "logand2" true (Many (Z.of_int (1 land 2)) = logand (Many Z.one) (Many (Z.of_int 2)));
Alcotest.(check bool) "to_list" true ([ 1 ; 3 ; 4 ; 6 ] = (to_list (One 45)));
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
let test_exc_spindet () =
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 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 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;
"One-many", `Quick, test_one_many;
]
*)

3
Utils/Util.mli
View File

@ -32,6 +32,9 @@ val popcnt : int64 -> int
val trailz : int64 -> int
(** ctz instruction *)
val leadz : int64 -> int
(** ctz instruction *)
(** {2 General functions} *)

1
run_tests.ml
View File

@ -14,6 +14,7 @@ let test_water_dz () =
in
Alcotest.run "Unit tests" [
"Util", Util.test_case ();
"Bitstring", Bitstring.test_case ();
"Spindeterminant", Spindeterminant.test_case ();
"Determinant", Determinant.test_case ();
"Excitation", Excitation.test_case ();