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Accelerated scalar RR

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This commit is contained in:
Anthony Scemama 2018-02-11 18:51:35 +01:00
parent bc5587c8f0
commit 8c35202b29
1 changed files with 29 additions and 10 deletions
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19
Basis/TwoElectronRR.ml
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@ -76,13 +76,23 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz) let f1 = expo_inv_p *. (Coordinate.coord center_pq xyz)
and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) and f2 = expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in in
let result = Array.create_float maxsze in
if amxyz < 1 then if amxyz < 1 then
begin
let v1 = let v1 =
vrr0 am (totAngMom_a-1) vrr0 am (totAngMom_a-1)
in in
for m=0 to maxm-1 do
result.(m) <- f1 *. v1.(m+1) -. f2 *. v1.(m)
done;
result.(maxm) <- -. f2 *. v1.(maxm)
(*
Array.init maxsze (fun m -> Array.init maxsze (fun m ->
if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
*)
end
else else
begin
let v3 = let v3 =
vrr0 amm (totAngMom_a-2) vrr0 amm (totAngMom_a-2)
in in
@ -90,12 +100,21 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
vrr0 am (totAngMom_a-1) vrr0 am (totAngMom_a-1)
in in
let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in let f3 = (float_of_int amxyz) *. expo_inv_p *. 0.5 in
for m=0 to maxm-1 do
result.(m) <- f1 *. v1.(m+1) -. f2 *. v1.(m)
+. f3 *. (v3.(m) +. expo_inv_p *. v3.(m+1))
done;
result.(maxm) <- f3 *. v3.(maxm)
end;
result
(*
Array.init maxsze (fun m -> Array.init maxsze (fun m ->
(if m = maxm then 0. else (if m = maxm then 0. else
(f1 *. v1.(m+1) ) -. f2 *. v1.(m) ) (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
+. f3 *. (v3.(m) +. if m = maxm then 0. else +. f3 *. (v3.(m) +. if m = maxm then 0. else
expo_inv_p *. v3.(m+1)) expo_inv_p *. v3.(m+1))
) )
*)
in Zmap.add map_1d key result; in Zmap.add map_1d key result;
result result