mirror of https://gitlab.com/scemama/QCaml.git
Optimizations
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@ -94,36 +94,21 @@ let zkey_array a =
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begin
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match a with
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| Singlet l1 ->
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let a = Array.init 3 (fun _ -> 0) in
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List.map (fun (cx,cy,cz) ->
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a.(0) <- cx ; a.(1) <- cy ; a.(2) <- cz ;
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Zkey.(of_int_array Kind_3 a)
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) (keys_1d @@ to_int l1)
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List.map (fun x -> Zkey.of_int_tuple (Zkey.Three x)) (keys_1d @@ to_int l1)
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| Doublet (l1, l2) ->
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let a = Array.init 6 (fun _ -> 0) in
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List.map (fun (cx,cy,cz) ->
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a.(0) <- cx ; a.(1) <- cy ; a.(2) <- cz ;
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List.map (fun (dx,dy,dz) ->
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a.(3) <- dx ; a.(4) <- dy ; a.(5) <- dz ;
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Zkey.(of_int_array Kind_6 a)
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) (keys_1d @@ to_int l1)
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List.map (fun a ->
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List.map (fun b ->
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Zkey.of_int_tuple (Zkey.Six (a,b))) (keys_1d @@ to_int l1)
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) (keys_1d @@ to_int l2)
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|> List.concat
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| Triplet (l1, l2, l3) ->
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let a = Array.init 9 (fun _ -> 0) in
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List.map (fun (ax,ay,az) ->
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a.(0) <- ax ; a.(1) <- ay ; a.(2) <- az ;
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List.map (fun (bx,by,bz) ->
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a.(3) <- bx ; a.(4) <- by ; a.(5) <- bz ;
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List.map (fun (cx,cy,cz) ->
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a.(6) <- cx ; a.(7) <- cy ; a.(8) <- cz ;
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Zkey.(of_int_array Kind_9 a)
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) (keys_1d @@ to_int l3)
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List.map (fun a ->
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List.map (fun b ->
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List.map (fun c ->
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Zkey.of_int_tuple (Zkey.Nine (a,b,c))) (keys_1d @@ to_int l3)
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) (keys_1d @@ to_int l2)
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|> List.concat
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) (keys_1d @@ to_int l1)
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@ -131,17 +116,11 @@ let zkey_array a =
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| Quartet (l1, l2, l3, l4) ->
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let a = Array.init 12 (fun _ -> 0) in
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List.map (fun (ax,ay,az) ->
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a.(0) <- ax ; a.(1) <- ay ; a.(2) <- az ;
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List.map (fun (bx,by,bz) ->
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a.(3) <- bx ; a.(4) <- by ; a.(5) <- bz ;
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List.map (fun (cx,cy,cz) ->
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a.(6) <- cx ; a.(7) <- cy ; a.(8) <- cz ;
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List.map (fun (dx,dy,dz) ->
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a.(9) <- dx ; a.(10) <- dy ; a.(11) <- dz ;
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Zkey.(of_int_array Kind_12 a)
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) (keys_1d @@ to_int l4)
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List.map (fun a ->
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List.map (fun b ->
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List.map (fun c ->
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List.map (fun d ->
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Zkey.of_int_tuple (Zkey.Twelve (a,b,c,d))) (keys_1d @@ to_int l4)
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) (keys_1d @@ to_int l3)
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|> List.concat
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) (keys_1d @@ to_int l2)
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@ -2,7 +2,7 @@
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include Z
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type kind =
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type kind_array =
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| Kind_3
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| Kind_6
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| Kind_12
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@ -12,7 +12,7 @@ type kind =
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| Kind_1
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(** Build a Zkey from an array or 1, 2, 3, 4, 6, or 12 integers *)
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(** Build a Zkey from an array or 1, 2, 3, 4, 6, 9, or 12 integers *)
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let of_int_array ~kind a =
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let (<|) x a =
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Z.logor (Z.shift_left x 64) a
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@ -48,11 +48,52 @@ let of_int_array ~kind a =
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| Kind_1 -> Z.of_int a.(0)
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type kind =
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| One of (int)
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| Two of (int*int)
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| Three of (int*int*int)
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| Four of ((int*int)*(int*int))
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| Six of ((int*int*int)*(int*int*int))
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| Nine of ((int*int*int)*(int*int*int)*(int*int*int))
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| Twelve of ((int*int*int)*(int*int*int)*(int*int*int)*(int*int*int))
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let (<|) x a =
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Z.logor (Z.shift_left x 64) a
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let (<<) x a =
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Int64.logor (Int64.shift_left x 10) (Int64.of_int a)
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let (<+) x a =
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Int64.logor (Int64.shift_left x 16) (Int64.of_int a)
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let of_int_tuple a =
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match a with
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| One (a) -> Z.of_int a
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| Two (a,b) -> (Int64.of_int a) <+ b |> Z.of_int64
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| Three (a,b,c) -> (Int64.of_int a) << b << c |> Z.of_int64
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| Four ((a,b),(c,d)) ->
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(Int64.of_int a) <+ b <+ c <+ d |> Z.of_int64
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| Six ((a,b,c),(d,e,f)) ->
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(Int64.of_int a) << b << c << d << e << f |> Z.of_int64
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| Twelve ((a,b,c),(d,e,f),(g,h,i),(j,k,l)) ->
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let a =
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(Int64.of_int a) << b << c << d << e << f |> Z.of_int64
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and b =
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(Int64.of_int g) << h << i << j << k << l |> Z.of_int64
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in a <| b
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| Nine ((a,b,c),(d,e,f),(g,h,i)) ->
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let a =
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(Int64.of_int a) << b << c << d << e << f |> Z.of_int64
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and b =
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(Int64.of_int g) << h << i |> Z.of_int64
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in a <| b
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(** Transform the Zkey into an int array *)
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let to_int_array ~kind a =
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match kind with
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| Kind_3 -> [| Z.to_int @@ Z.extract a 20 10 ;
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Z.to_int @@ Z.extract a 10 10 ;
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Z.to_int @@ Z.extract a 10 10 ;
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Z.to_int @@ Z.extract a 0 10 |]
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| Kind_6 -> [| Z.to_int @@ Z.extract a 50 10 ;
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Z.to_int @@ Z.extract a 40 10 ;
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@ -89,6 +130,7 @@ let to_int_array ~kind a =
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Z.to_int @@ Z.extract a 0 16 |]
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| Kind_1 -> [| Z.to_int a |]
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let to_string ~kind a =
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"< " ^ ( Z.to_string a ) ^ " | " ^ (
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to_int_array kind a
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@ -98,6 +140,53 @@ let to_string ~kind a =
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) ^ " >"
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(** Transform the Zkey into an int array *)
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let to_int_tuple ~kind a =
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match kind with
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| Kind_3 -> Three ( Z.to_int @@ Z.extract a 20 10 ,
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Z.to_int @@ Z.extract a 10 10 ,
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Z.to_int @@ Z.extract a 0 10 )
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| Kind_6 -> Six ((Z.to_int @@ Z.extract a 50 10 ,
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Z.to_int @@ Z.extract a 40 10 ,
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Z.to_int @@ Z.extract a 30 10),
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(Z.to_int @@ Z.extract a 20 10 ,
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Z.to_int @@ Z.extract a 10 10 ,
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Z.to_int @@ Z.extract a 0 10))
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| Kind_12 -> Twelve ((Z.to_int @@ Z.extract a 114 10 ,
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Z.to_int @@ Z.extract a 104 10 ,
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Z.to_int @@ Z.extract a 94 10),
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(Z.to_int @@ Z.extract a 84 10 ,
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Z.to_int @@ Z.extract a 74 10 ,
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Z.to_int @@ Z.extract a 64 10),
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(Z.to_int @@ Z.extract a 50 10 ,
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Z.to_int @@ Z.extract a 40 10 ,
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Z.to_int @@ Z.extract a 30 10),
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(Z.to_int @@ Z.extract a 20 10 ,
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Z.to_int @@ Z.extract a 10 10 ,
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Z.to_int @@ Z.extract a 0 10))
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| Kind_9 -> Nine ((Z.to_int @@ Z.extract a 84 10 ,
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Z.to_int @@ Z.extract a 74 10 ,
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Z.to_int @@ Z.extract a 64 10),
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(Z.to_int @@ Z.extract a 50 10 ,
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Z.to_int @@ Z.extract a 40 10 ,
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Z.to_int @@ Z.extract a 30 10),
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(Z.to_int @@ Z.extract a 20 10 ,
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Z.to_int @@ Z.extract a 10 10 ,
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Z.to_int @@ Z.extract a 0 10))
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| Kind_4 -> Four ((Z.to_int @@ Z.extract a 48 16 ,
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Z.to_int @@ Z.extract a 32 16),
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(Z.to_int @@ Z.extract a 16 16 ,
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Z.to_int @@ Z.extract a 0 16))
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| Kind_2 -> Two ( Z.to_int @@ Z.extract a 16 16,
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Z.to_int @@ Z.extract a 0 16 )
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| Kind_1 -> One ( Z.to_int a )
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(*
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let debug () =
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let k2 = of_int_array Kind_2 [| 1 ; 2 |]
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@ -47,12 +47,14 @@ let run ~coord ~basis ~out =
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let () =
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let usage_msg = "Available options:" in
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Arg.parse speclist (fun _ -> ()) usage_msg;
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try
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run ~coord:!coord_file ~basis:!basis_file ~out:!out_file
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(*
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try
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with
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| Invalid_argument e ->
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begin
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print_string "Error: " ; print_endline e; print_newline ();
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Arg.usage speclist usage_msg
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end
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*)
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