LCPQ/QCaml
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Vectorized

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Anthony Scemama 2018-01-29 15:14:16 +01:00
parent bdccd66b1a
commit 2d759e736e
1 changed files with 67 additions and 65 deletions
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78
Basis/TwoElectronRRVectorized.ml
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@ -14,9 +14,6 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
coef_prod map coef_prod map
= =
let k = 0 in
let getk a = a.(k) in
let totAngMom_a = Angular_momentum.to_int totAngMom_a let totAngMom_a = Angular_momentum.to_int totAngMom_a
and totAngMom_b = Angular_momentum.to_int totAngMom_b and totAngMom_b = Angular_momentum.to_int totAngMom_b
and totAngMom_c = Angular_momentum.to_int totAngMom_c and totAngMom_c = Angular_momentum.to_int totAngMom_c
@ -105,27 +102,38 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
am.(xyz) <- am.(xyz) - 1; am.(xyz) <- am.(xyz) - 1;
cm.(xyz) <- cm.(xyz) - 1; cm.(xyz) <- cm.(xyz) - 1;
cmm.(xyz) <- cmm.(xyz) - 2; cmm.(xyz) <- cmm.(xyz) - 2;
Array.mapi (fun k _ -> if cm.(xyz) < 0 then
if cm.(xyz) < 0 then 0. else Array.map (fun _ -> 0.) coef_prod
else
let v1 = let v1 =
vrr m angMom_a cm totAngMom_a (totAngMom_c-1) vrr m angMom_a cm totAngMom_a (totAngMom_c-1)
and v2 = and v2 =
vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
in in
let p1 =
Array.mapi (fun k _ ->
-. v1.(k) *. expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) -. v1.(k) *. expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz)
-. v2.(k) *. (expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz)) -. v2.(k) *. (expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz))
+. (if cmm.(xyz) < 0 then 0. else ) coef_prod
in
let p2 =
if cmm.(xyz) < 0 then p1 else
let v1 = let v1 =
vrr m angMom_a cmm totAngMom_a (totAngMom_c-2) vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
and v2 = and v2 =
vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
in in
((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 ) *.(v1.(k) +. expo_inv_q.(k) *. v2.(k) ) ) Array.mapi (fun k _ -> p1.(k) +.
-. (if am.(xyz) lor cm.(xyz) < 0 then 0. else ((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 )
*. (v1.(k) +. expo_inv_q.(k) *. v2.(k))
) coef_prod
in
if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else
let v = let v =
vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
in in
(float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 *.v.(k) ) Array.mapi (fun k _ ->
p2.(k) -. (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 *.v.(k)
) coef_prod ) coef_prod
) )
in in
@ -142,17 +150,14 @@ if cm.(xyz) < 0 then 0. else
match totAngMom_b with match totAngMom_b with
| 0 -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c | 0 -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
|> getk
| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in | 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
ap.(xyz) <- ap.(xyz) + 1; ap.(xyz) <- ap.(xyz) + 1;
let v1 = let v1 =
vrr m ap angMom_c (totAngMom_a+1) totAngMom_c vrr m ap angMom_c (totAngMom_a+1) totAngMom_c
|> getk
and v2 = and v2 =
vrr m angMom_a angMom_c totAngMom_a totAngMom_c vrr m angMom_a angMom_c totAngMom_a totAngMom_c
|> getk in Array.map2 (fun v1 v2 -> v1 +. v2 *. (Coordinate.coord center_ab xyz) ) v1 v2
in v1 +. v2 *. (Coordinate.coord center_ab xyz)
| _ -> | _ ->
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
@ -164,19 +169,18 @@ if cm.(xyz) < 0 then 0. else
in in
ap.(xyz) <- ap.(xyz) + 1; ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1; bm.(xyz) <- bm.(xyz) - 1;
if (bm.(xyz) < 0) then 0. else if (bm.(xyz) < 0) then Array.map (fun _ -> 0.) coef_prod else
let h1 = let h1 =
hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
and h2 = and h2 =
hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in h1 +. h2 *. (Coordinate.coord center_ab xyz) in Array.map2 (fun h1 h2 -> h1 +. h2 *. (Coordinate.coord center_ab xyz)) h1 h2
and hrr m angMom_a angMom_b angMom_c angMom_d and hrr m angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d = totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
match (totAngMom_b, totAngMom_d) with match (totAngMom_b, totAngMom_d) with
| (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c | (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
|> getk
| (_,0) -> hrr0 m angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c | (_,0) -> hrr0 m angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) -> | (_,_) ->
let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
@ -193,8 +197,7 @@ if cm.(xyz) < 0 then 0. else
hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) , hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) ,
hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1) hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b totAngMom_c (totAngMom_d-1)
in in
Array.map (fun center_cd -> h1 +. h2 *. (Coordinate.coord center_cd xyz)) center_cd Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
|> getk
in in
hrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b hrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
totAngMom_c totAngMom_d totAngMom_c totAngMom_d
@ -302,17 +305,18 @@ Array.iter (fun shell_ab ->
center_pq,coef_prod) center_pq,coef_prod)
) shell_q ) shell_q
in in
Array.iteri (fun cd shell_cd -> let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
try center_pq,coef_prod) -> zero_m_array) common
let (zero_m_array, expo_inv, d, center_cd, and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod) = common.(cd) center_pq,coef_prod) -> expo_inv ) common
in and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
let zero_m_array = [| zero_m_array |] center_pq,coef_prod) -> d) common
and expo_inv = [| expo_inv |] and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
and d = [| d |] center_pq,coef_prod) -> center_cd) common
and center_cd = [| center_cd |] and center_pq = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
and center_pq = [| center_pq |] center_pq,coef_prod) -> center_pq) common
and coef_prod = [| coef_prod |] and coef_prod = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
center_pq,coef_prod) -> coef_prod) common
in in
let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
(* Compute the integral class from the primitive shell quartet *) (* Compute the integral class from the primitive shell quartet *)
@ -324,12 +328,12 @@ Array.iter (fun shell_ab ->
[| a.(6) ; a.(7) ; a.(8) |], [| a.(6) ; a.(7) ; a.(8) |],
[| a.(9) ; a.(10) ; a.(11) |] ) [| a.(9) ; a.(10) ; a.(11) |] )
in in
try
let norm = let norm =
Array.map (fun shell_cd ->
shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
) shell_q
in in
let integral = chop norm (fun () -> let integral =
hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD) hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD)
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b, (Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d) Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
@ -337,13 +341,12 @@ Array.iter (fun shell_ab ->
(Contracted_shell.expo shell_b b, d) (Contracted_shell.expo shell_b b, d)
(shell_ab.Shell_pair.expo_inv, expo_inv) (shell_ab.Shell_pair.expo_inv, expo_inv)
(shell_ab.Shell_pair.center_ab, center_cd, center_pq) (shell_ab.Shell_pair.center_ab, center_cd, center_pq)
coef_prod map ) coef_prod map
|> Array.map2 (fun x y -> x *. y ) norm
in in
contracted_class.(i) <- contracted_class.(i) +. integral let x = Array.fold_left (+.) 0. integral in
with NullQuartet -> () contracted_class.(i) <- contracted_class.(i) +. x
) class_indices ) class_indices
with NullQuartet -> ()
) shell_q
) shell_p ) shell_p
end; end;
@ -364,4 +367,3 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
in in
contracted_class_shell_pairs ~zero_m shell_p shell_q contracted_class_shell_pairs ~zero_m shell_p shell_q