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1d arrays

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Anthony Scemama 2018-02-14 20:00:12 +01:00
parent 5161cd8226
commit 7b8be87bfc
2 changed files with 84 additions and 40 deletions
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120
Basis/TwoElectronRRVectorized.ml
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@ -78,21 +78,25 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
match v1_top with match v1_top with
| None -> () | None -> ()
| Some v0 -> | Some v0 ->
for l=0 to np-1 do Array.iteri (fun l result_l ->
let f0 = let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab
-. expo_b.(l) *. expo_inv_p.(l) *. cab and v0_l = v0.(l)
and result_l = result.(l)
in in
for k=0 to nq-1 do Array.iteri (fun k v0_lk ->
result.(l).(k) <- v0.(l).(k) *. f0 result_l.(k) <- v0_lk *. f0) v0_l
done ) result
done
end; end;
for l=0 to np-1 do Array.iteri (fun l result_l ->
for k=0 to nq-1 do let expo_inv_p_l = expo_inv_p.(l)
result.(l).(k) <- result.(l).(k) and center_pq_xyz_l = (center_pq xyz).(l)
+. expo_inv_p.(l) *. (center_pq xyz).(l).(k) *. p0.(l).(k) and result_l = result.(l)
done and p0_l = p0.(l)
done in
Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k)
+. expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk
) p0_l ) result
end end
else else
begin begin
@ -105,12 +109,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
match v1_top with match v1_top with
| None -> () | None -> ()
| Some v0 -> | Some v0 ->
for l=0 to np-1 do Array.iteri (fun l result_l ->
let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab in let f0 = -. expo_b.(l) *. expo_inv_p.(l) *. cab
for k=0 to nq-1 do and v0_l = v0.(l)
result.(l).(k) <- v0.(l).(k) *. f0 in
done Array.iteri (fun k v0_lk ->
done result_l.(k) <- v0_lk *. f0) v0_l ) result
end; end;
let v1 = let v1 =
match v1_top2 with match v1_top2 with
@ -122,15 +126,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some p1_top2 -> p1_top2 | Some p1_top2 -> p1_top2
| None -> assert false | None -> assert false
in in
for l=0 to np-1 do Array.iteri (fun l result_l ->
let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5 in let f = float_of_int amxyz *. expo_inv_p.(l) *. 0.5
for k=0 to nq-1 and expo_inv_p_l = expo_inv_p.(l)
do and center_pq_xyz_l = (center_pq xyz).(l)
result.(l).(k) <- result.(l).(k) +. and v1_l = v1.(l)
expo_inv_p.(l) *. (center_pq xyz).(l).(k) *. p0.(l).(k) +. and v2_l = v2.(l)
f *. (v1.(l).(k) +. v2.(l).(k) *. expo_inv_p.(l)) and result_l = result.(l)
done in
done Array.iteri (fun k p0_lk ->
result_l.(k) <- result_l.(k) +.
expo_inv_p_l *. center_pq_xyz_l.(k) *. p0_lk +.
f *. (v1_l.(k) +. v2_l.(k) *. expo_inv_p_l)
) p0.(l)
) result
end; end;
Some result Some result
end end
@ -195,7 +204,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
result.(l).(k) <- v1.(l).(k) *. f1.(k) result.(l).(k) <- v1.(l).(k) *. f1.(k)
done done
done; done;
Some result Some (
Array.init np (fun l ->
let v1_l = v1.(l) in
Array.init nq (fun k -> v1_l.(k) *. f1.(k))
))
end end
else None else None
in in
@ -203,8 +216,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
let v2 = let v2 =
let f2 = let f2 =
Array.init np (fun l -> Array.init np (fun l ->
let cpq_l = (center_pq xyz).(l) in
Array.init nq (fun k -> Array.init nq (fun k ->
let x = expo_inv_q.(k) *. (center_pq xyz).(l).(k) in let x = expo_inv_q.(k) *. cpq_l.(k) in
if (!do_compute) then x if (!do_compute) then x
else (if abs_float x > cutoff then do_compute := true ; x) else (if abs_float x > cutoff then do_compute := true ; x)
) ) ) )
@ -215,8 +229,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some v2 -> | Some v2 ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let f2_l = f2.(l)
and v2_l = v2.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
f2.(l).(k) <- -. v2.(l).(k) *. f2.(l).(k) f2_l.(k) <- -. v2_l.(k) *. f2_l.(k)
done done
done; done;
Some f2 Some f2
@ -233,8 +250,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some v1, Some v2 -> | Some v1, Some v2 ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let v1_l = v1.(l)
and v2_l = v2.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
v2.(l).(k) <- v2.(l).(k) +. v1.(l).(k) v2_l.(k) <- v2_l.(k) +. v1_l.(k)
done done
done; done;
Some v2 Some v2
@ -259,8 +279,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
begin begin
let result = Array.make_matrix np nq 0. in let result = Array.make_matrix np nq 0. in
for l=0 to np-1 do for l=0 to np-1 do
let v1_l = v1.(l)
and result_l = result.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
result.(l).(k) <- v1.(l).(k) *. f1.(k) result_l.(k) <- v1_l.(k) *. f1.(k)
done; done;
done; done;
Some result Some result
@ -283,8 +306,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
begin begin
let result = Array.make_matrix np nq 0. in let result = Array.make_matrix np nq 0. in
for l=0 to np-1 do for l=0 to np-1 do
let v3_l = v3.(l)
and result_l = result.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
result.(l).(k) <- v3.(l).(k) *. f2.(k) result_l.(k) <- v3_l.(k) *. f2.(k)
done done
done; done;
Some result Some result
@ -299,8 +325,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some p1, Some v1, Some v3 -> | Some p1, Some v1, Some v3 ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let v3_l = v3.(l)
and v1_l = v1.(l)
and p1_l = p1.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
v3.(l).(k) <- p1.(l).(k) +. v1.(l).(k) +. v3.(l).(k) v3_l.(k) <- p1_l.(k) +. v1_l.(k) +. v3_l.(k)
done done
done; done;
Some v3 Some v3
@ -308,8 +338,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some p1, Some v1, None -> | Some p1, Some v1, None ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let v1_l = v1.(l)
and p1_l = p1.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
p1.(l).(k) <- v1.(l).(k) +. p1.(l).(k) p1_l.(k) <- v1_l.(k) +. p1_l.(k)
done done
done; done;
Some p1 Some p1
@ -317,8 +350,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some p1, None, Some v3 -> | Some p1, None, Some v3 ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let v3_l = v3.(l)
and p1_l = p1.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
p1.(l).(k) <- p1.(l).(k) +. v3.(l).(k) p1_l.(k) <- p1_l.(k) +. v3_l.(k)
done done
done; done;
Some p1 Some p1
@ -326,8 +362,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| None , Some v1, Some v3 -> | None , Some v1, Some v3 ->
begin begin
for l=0 to np-1 do for l=0 to np-1 do
let v3_l = v3.(l)
and v1_l = v1.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
v3.(l).(k) <- v1.(l).(k) +. v3.(l).(k) v3_l.(k) <- v1_l.(k) +. v3_l.(k)
done done
done; done;
Some v3 Some v3
@ -349,8 +388,11 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
for l=0 to np-1 do for l=0 to np-1 do
let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in let fa = (float_of_int axyz) *. expo_inv_p.(l) *. 0.5 in
let p2_l = p2.(l)
and v_l = v.(l)
in
for k=0 to nq-1 do for k=0 to nq-1 do
p2.(l).(k) <- p2.(l).(k) -. fa *. expo_inv_q.(k) *. v.(l).(k) p2_l.(k) <- p2_l.(k) -. fa *. expo_inv_q.(k) *. v_l.(k)
done done
done; done;
Some p2 Some p2

4
Utils/Zkey.ml
View File

@ -1,4 +1,4 @@
(** Key for hastables that contain tuples of integers encoded in a Zarith integer *) (** Key for hastables that contain tuples of integers encoded in small integers *)
type kind_array = type kind_array =
| Kind_3 | Kind_3
| Kind_6 | Kind_6
@ -218,6 +218,7 @@ let to_string ~kind { left ; right } =
|> String.concat ", " |> String.concat ", "
) ^ " >" ) ^ " >"
(*
let debug () = let debug () =
let k2 = of_int_array Kind_2 [| 1 ; 2 |] let k2 = of_int_array Kind_2 [| 1 ; 2 |]
and k3 = of_int_array Kind_3 [| 1 ; 2 ; 3 |] and k3 = of_int_array Kind_3 [| 1 ; 2 ; 3 |]
@ -240,3 +241,4 @@ let debug () =
*) *)
let () = debug () let () = debug ()
*)