mirror of
https://gitlab.com/scemama/QCaml.git
synced 2024-06-02 03:15:19 +02:00
Working on vectorized code
This commit is contained in:
parent
15ef05a9b1
commit
8a851eb4ed
|
|
@ -10,10 +10,13 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
(maxm, zero_m_array)
|
||||
(expo_b, expo_d)
|
||||
(expo_inv_p, expo_inv_q)
|
||||
(center_ab, center_cd, center_pq) coef_prod
|
||||
map
|
||||
(center_ab, center_cd, center_pq)
|
||||
coef_prod map
|
||||
=
|
||||
|
||||
let k = 0 in
|
||||
let getk a = a.(k) in
|
||||
|
||||
let totAngMom_a = Angular_momentum.to_int totAngMom_a
|
||||
and totAngMom_b = Angular_momentum.to_int totAngMom_b
|
||||
and totAngMom_c = Angular_momentum.to_int totAngMom_c
|
||||
|
|
@ -22,11 +25,14 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
|
||||
(** Vertical recurrence relations *)
|
||||
let rec vrr0 m angMom_a = function
|
||||
| 0 -> Array.mapi (fun j c -> c *. zero_m_array.(j).(m)) coef_prod
|
||||
| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
|
||||
|> getk
|
||||
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
|
||||
in Array.mapi (fun j c ->
|
||||
c *. expo_inv_p *.( (Coordinate.coord center_pq.(j) i) *. zero_m_array.(j).(m+1)
|
||||
-. expo_b *. (Coordinate.coord center_ab i) *. zero_m_array.(j).(m) ) ) coef_prod
|
||||
in
|
||||
Array.mapi (fun k c -> c *. expo_inv_p *.
|
||||
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
|
||||
-. expo_b *. (Coordinate.coord center_ab i) *. zero_m_array.(k).(m) ) ) coef_prod
|
||||
|> getk
|
||||
|
||||
| totAngMom_a ->
|
||||
let key = Zkey.of_int_tuple (Zkey.Three
|
||||
|
|
@ -46,27 +52,20 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
in
|
||||
am.(xyz) <- am.(xyz) - 1;
|
||||
amm.(xyz) <- amm.(xyz) - 2;
|
||||
if am.(xyz) < 0 then Array.map (fun _ -> 0.) coef_prod
|
||||
else
|
||||
let result =
|
||||
vrr0 (m+1) am (totAngMom_a-1)
|
||||
|> Array.mapi (fun j x -> x *. expo_inv_p *. (Coordinate.coord center_pq.(j) xyz))
|
||||
|> Array.map2 (+.)
|
||||
(vrr0 m am (totAngMom_a-1)
|
||||
|> Array.map (fun x -> -. x *. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz))
|
||||
)
|
||||
if am.(xyz) < 0 then 0. else
|
||||
Array.mapi (fun k _ ->
|
||||
(-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz))
|
||||
*. (vrr0 m am (totAngMom_a-1) )
|
||||
+. (expo_inv_p *. (Coordinate.coord center_pq.(k) xyz))
|
||||
*.(vrr0 (m+1) am (totAngMom_a-1) )
|
||||
+. (if amm.(xyz) < 0 then 0. else
|
||||
((float_of_int am.(xyz)) *. expo_inv_p *. 0.5)
|
||||
*. (vrr0 m amm (totAngMom_a-2)
|
||||
+. expo_inv_p *. (vrr0 (m+1) amm (totAngMom_a-2) ) ) )
|
||||
) coef_prod
|
||||
|> getk
|
||||
)
|
||||
in
|
||||
if amm.(xyz) < 0 then result else
|
||||
vrr0 (m+1) amm (totAngMom_a-2)
|
||||
|> Array.map (fun x -> x *. expo_inv_p)
|
||||
|> Array.map2 (+.) (
|
||||
vrr0 m amm (totAngMom_a-2)
|
||||
|> Array.map (fun x -> x *. (float_of_int am.(xyz)) *. expo_inv_p *. 0.5))
|
||||
|> Array.map2 (+.) result
|
||||
)
|
||||
|
||||
in
|
||||
|
||||
if not found then
|
||||
Zmap.add map.(m) key result;
|
||||
result
|
||||
|
|
@ -74,7 +73,8 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
and vrr m angMom_a angMom_c totAngMom_a totAngMom_c =
|
||||
|
||||
match (totAngMom_a, totAngMom_c) with
|
||||
| (0,0) -> Array.mapi (fun j c -> c *. zero_m_array.(j).(m)) coef_prod
|
||||
| (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
|
||||
|> getk
|
||||
| (_,0) -> vrr0 m angMom_a totAngMom_a
|
||||
| (_,_) ->
|
||||
|
||||
|
|
@ -99,25 +99,20 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
am.(xyz) <- am.(xyz) - 1;
|
||||
cm.(xyz) <- cm.(xyz) - 1;
|
||||
cmm.(xyz) <- cmm.(xyz) - 2;
|
||||
if cm.(xyz) < 0 then Array.map (fun _ -> 0.) coef_prod else
|
||||
let result =
|
||||
Array.map2 (-.)
|
||||
( Array.mapi (fun j x -> -. x *. expo_d.(j) *. expo_inv_q.(j) *. (Coordinate.coord center_cd.(j) xyz) ) (vrr m angMom_a cm totAngMom_a (totAngMom_c-1) ) )
|
||||
( Array.mapi (fun j x -> x *. expo_inv_q.(j) *. (Coordinate.coord center_pq.(j) xyz)) (vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) ) )
|
||||
in
|
||||
let result =
|
||||
if cmm.(xyz) < 0 then result else
|
||||
Array.map2 (+.) result
|
||||
( Array.mapi (fun j x -> x *. (float_of_int cm.(xyz)) *. expo_inv_q.(j) *. 0.5 )
|
||||
(vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)) )
|
||||
|> Array.map2 (+.)
|
||||
( Array.mapi (fun j x -> x *. expo_inv_q.(j))
|
||||
(vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) )
|
||||
in
|
||||
if am.(xyz) lor cm.(xyz) < 0 then result else
|
||||
Array.map2 (-.) result
|
||||
(Array.mapi (fun j x -> x *. (float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(j) *. 0.5 )
|
||||
(vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) )
|
||||
if cm.(xyz) < 0 then 0. else
|
||||
Array.mapi (fun k _ ->
|
||||
(-. expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) )
|
||||
*.(vrr m angMom_a cm totAngMom_a (totAngMom_c-1) )
|
||||
-. (expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz))
|
||||
*.(vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) )
|
||||
+. (if cmm.(xyz) < 0 then 0. else
|
||||
((float_of_int cm.(xyz)) *. expo_inv_q.(k) *. 0.5 )
|
||||
*.(vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
|
||||
+. expo_inv_q.(k) *. (vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) ) )
|
||||
-. (if am.(xyz) lor cm.(xyz) < 0 then 0. else
|
||||
((float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q.(k) *. 0.5 )
|
||||
*.(vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) )) coef_prod
|
||||
|> getk
|
||||
)
|
||||
in
|
||||
if not found then
|
||||
|
|
@ -136,10 +131,8 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
| 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
|
||||
ap.(xyz) <- ap.(xyz) + 1;
|
||||
Array.map2 (+.)
|
||||
(vrr m ap angMom_c (totAngMom_a+1) totAngMom_c)
|
||||
(Array.map (fun x -> x *. (Coordinate.coord center_ab xyz))
|
||||
(vrr m angMom_a angMom_c totAngMom_a totAngMom_c) )
|
||||
vrr m ap angMom_c (totAngMom_a+1) totAngMom_c
|
||||
+. (Coordinate.coord center_ab xyz) *. (vrr m angMom_a angMom_c totAngMom_a totAngMom_c)
|
||||
| _ ->
|
||||
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
||||
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
|
||||
|
|
@ -151,12 +144,11 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
in
|
||||
ap.(xyz) <- ap.(xyz) + 1;
|
||||
bm.(xyz) <- bm.(xyz) - 1;
|
||||
if (bm.(xyz) < 0) then Array.map (fun _ -> 0.) coef_prod else
|
||||
Array.map2 (+.)
|
||||
(hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c )
|
||||
(Array.map (fun x -> x *. (Coordinate.coord center_ab xyz))
|
||||
(hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c )
|
||||
)
|
||||
if (bm.(xyz) < 0) then 0. else
|
||||
hrr0 m ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
|
||||
+. (Coordinate.coord center_ab xyz)
|
||||
*.(hrr0 m angMom_a bm angMom_c totAngMom_a (totAngMom_b-1)
|
||||
totAngMom_c )
|
||||
|
||||
and hrr m angMom_a angMom_b angMom_c angMom_d
|
||||
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
|
||||
|
|
@ -176,12 +168,12 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
|
|||
in
|
||||
cp.(xyz) <- cp.(xyz) + 1;
|
||||
dm.(xyz) <- dm.(xyz) - 1;
|
||||
Array.map2 (+.)
|
||||
(hrr m angMom_a angMom_b cp dm totAngMom_a totAngMom_b
|
||||
(totAngMom_c+1) (totAngMom_d-1) )
|
||||
(Array.mapi (fun j x -> x *. (Coordinate.coord center_cd.(j) xyz))
|
||||
(hrr m angMom_a angMom_b angMom_c dm totAngMom_a totAngMom_b
|
||||
totAngMom_c (totAngMom_d-1) ) )
|
||||
let h1, h2 =
|
||||
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)
|
||||
in
|
||||
Array.map (fun center_cd -> h1 +. h2 *. (Coordinate.coord center_cd xyz)) center_cd
|
||||
|> getk
|
||||
in
|
||||
hrr m angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b
|
||||
totAngMom_c totAngMom_d
|
||||
|
|
@ -257,8 +249,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||
) 0. shell_p
|
||||
|
||||
| _ ->
|
||||
begin
|
||||
Array.iter (fun shell_ab ->
|
||||
Array.iter (fun shell_ab ->
|
||||
let b = shell_ab.Shell_pair.j in
|
||||
let common =
|
||||
Array.map (fun shell_cd ->
|
||||
|
|
@ -290,13 +281,17 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||
center_pq,coef_prod)
|
||||
) shell_q
|
||||
in
|
||||
let (zero_m_array, expo_inv, d, center_cd, center_pq, coef_prod) =
|
||||
Array.map (fun (x,_,_,_,_,_) -> x) common,
|
||||
Array.map (fun (_,x,_,_,_,_) -> x) common,
|
||||
Array.map (fun (_,_,x,_,_,_) -> x) common,
|
||||
Array.map (fun (_,_,_,x,_,_) -> x) common,
|
||||
Array.map (fun (_,_,_,_,x,_) -> x) common,
|
||||
Array.map (fun (_,_,_,_,_,x) -> x) common
|
||||
Array.iteri (fun cd shell_cd ->
|
||||
try
|
||||
let (zero_m_array, expo_inv, d, center_cd,
|
||||
center_pq,coef_prod) = common.(cd)
|
||||
in
|
||||
let zero_m_array = [| zero_m_array |]
|
||||
and expo_inv = [| expo_inv |]
|
||||
and d = [| d |]
|
||||
and center_cd = [| center_cd |]
|
||||
and center_pq = [| center_pq |]
|
||||
and coef_prod = [| coef_prod |]
|
||||
in
|
||||
let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
|
||||
(* Compute the integral class from the primitive shell quartet *)
|
||||
|
|
@ -308,10 +303,12 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||
[| a.(6) ; a.(7) ; a.(8) |],
|
||||
[| a.(9) ; a.(10) ; a.(11) |] )
|
||||
in
|
||||
try
|
||||
|
||||
let norm =
|
||||
shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_q.(0).Shell_pair.norm_fun angMomC angMomD
|
||||
shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
|
||||
in
|
||||
let integral = Array.fold_left (fun accu x -> accu +. norm *. x) 0. (
|
||||
let integral = chop norm (fun () ->
|
||||
hvrr_two_e 0 (angMomA, angMomB, angMomC, angMomD)
|
||||
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
|
||||
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
|
||||
|
|
@ -322,9 +319,12 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
|
|||
coef_prod map )
|
||||
in
|
||||
contracted_class.(i) <- contracted_class.(i) +. integral
|
||||
with NullQuartet -> ()
|
||||
) class_indices
|
||||
with NullQuartet -> ()
|
||||
) shell_q
|
||||
) shell_p
|
||||
end
|
||||
|
||||
end;
|
||||
|
||||
let result =
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user