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Introducing tuples in Vectorized

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Anthony Scemama 2018-02-02 11:59:30 +01:00
parent 8993c168d6
commit e9c25e7fe4
1 changed files with 174 additions and 159 deletions
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333
Basis/TwoElectronRRVectorized.ml
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@ -34,156 +34,155 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(** Vertical recurrence relations *) (** Vertical recurrence relations *)
let rec vrr0_v m angMom_a = function let rec vrr0_v m angMom_a = function
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2 | 1 ->
let xyz =
match angMom_a with
| (1,_,_) -> 0
| (_,1,_) -> 1
| _ -> 2
in in
let f = expo_b *. (Coordinate.coord center_ab i) in let f = expo_b *. (Coordinate.coord center_ab xyz) in
Array.mapi (fun k c -> c *. expo_inv_p *. Array.mapi (fun k c -> c *. expo_inv_p *.
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1) ( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(k).(m+1)
-. f *. zero_m_array.(k).(m) ) ) coef_prod -. f *. zero_m_array.(k).(m) ) ) coef_prod
| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod | 0 -> Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| totAngMom_a -> | totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1) )
in in
let (found, result) = try Zmap.find map_1d.(m) key with
try (true, Zmap.find map_1d.(m) key) with | Not_found ->
| Not_found -> (false, let result =
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let am, amm, amxyz, xyz =
and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] match angMom_a with
and xyz = | (x,0,0) -> (* 28_336 *) (x-1,0,0),(x-2,0,0), x-1, 0
match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with | (x,y,0) -> (* 52_221 *) (x,y-1,0),(x,y-2,0), y-1, 1
| (0,0,_) -> 2 | (x,y,z) -> (* 87_215 *) (x,y,z-1),(x,y,z-2), z-1, 2
| (0,_,_) -> 1 in
| _ -> 0 if amxyz < 0 then empty else
in let v1 =
am.(xyz) <- am.(xyz) - 1; let f =
amm.(xyz) <- amm.(xyz) - 2; -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
if am.(xyz) < 0 then empty else in
let v1 = if (abs_float f < cutoff) then empty else
let f = Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) in
in let p1 =
if (abs_float f < cutoff) then empty else
Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1))
in in
let p1 = if amxyz < 1 then p1 else
let f = (float_of_int amxyz) *. expo_inv_p *. 0.5
Array.mapi (fun k v2k -> v1.(k) +. expo_inv_p *. (Coordinate.coord center_pq.(k) xyz) *. v2k) (vrr0_v (m+1) am (totAngMom_a-1)) in
in if (abs_float f < cutoff) then empty else
if amm.(xyz) < 0 then p1 else let v1 = vrr0_v m amm (totAngMom_a-2)
let f = (float_of_int am.(xyz)) *. expo_inv_p *. 0.5 in
in let v2 =
if (abs_float f < cutoff) then empty else if (abs_float (f *. expo_inv_p)) < cutoff then empty else
let v1 = vrr0_v m amm (totAngMom_a-2) vrr0_v (m+1) amm (totAngMom_a-2)
in in
let v2 = Array.mapi (fun k _ -> p1.(k) +.
if (abs_float (f *. expo_inv_p)) < cutoff then empty else f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
vrr0_v (m+1) amm (totAngMom_a-2) in Zmap.add map_1d.(m) key result;
in result
Array.mapi (fun k _ -> p1.(k) +.
f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod
)
in
if not found then
Zmap.add map_1d.(m) key result;
result
and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c = and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (i,0) -> if (i=0) then | (i,0) -> if (i>0) then
Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
else
vrr0_v m angMom_a totAngMom_a vrr0_v m angMom_a totAngMom_a
else
(* TODO : TRANSPOSE zero_m_array *)
Array.mapi (fun k c -> c *. zero_m_array.(k).(m)) coef_prod
| (_,_) -> | (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
in in
let (found, result) = try Zmap.find map_2d.(m) key with
try (true, Zmap.find map_2d.(m) key) with | Not_found ->
| Not_found -> (false, let result =
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] begin
and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] let am, cm, cmm, axyz, cxyz, xyz =
and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] let angMom_ax, angMom_ay, angMom_az = angMom_a
and xyz = and angMom_cx, angMom_cy, angMom_cz = angMom_c in
match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with match angMom_c with
| (0,0,_) -> 2 | (_,0,0) -> (* 321_984 *)
| (0,_,_) -> 1 (angMom_ax-1, angMom_ay, angMom_az),
| _ -> 0 (angMom_cx-1, angMom_cy, angMom_cz),
in (angMom_cx-2, angMom_cy, angMom_cz),
am.(xyz) <- am.(xyz) - 1; angMom_ax,angMom_cx, 0
cm.(xyz) <- cm.(xyz) - 1; | (_,_,0) -> (* 612_002 *)
cmm.(xyz) <- cmm.(xyz) - 2; (angMom_ax, angMom_ay-1, angMom_az),
if cm.(xyz) < 0 then (angMom_cx, angMom_cy-1, angMom_cz),
empty (angMom_cx, angMom_cy-2, angMom_cz),
else angMom_ay,angMom_cy, 1
let f1 = | _ -> (* 1_067_324 *)
Array.mapi (fun k _ -> (angMom_ax, angMom_ay, angMom_az-1),
expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q (angMom_cx, angMom_cy, angMom_cz-1),
in (angMom_cx, angMom_cy, angMom_cz-2),
let f2 = angMom_az,angMom_cz, 2
Array.mapi (fun k _ -> in
expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q if cxyz < 1 then empty else
in let f1 =
let v1 = Array.mapi (fun k _ ->
if (at_least_one_valid f1) then expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q
vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1) in
else empty let f2 =
and v2 = Array.mapi (fun k _ ->
if (at_least_one_valid f2) then expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q
vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) in
else empty let v1 =
in if (at_least_one_valid f1) then
let p1 = vrr_v m angMom_a cm totAngMom_a (totAngMom_c-1)
Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod else empty
in and v2 =
let p2 = if (at_least_one_valid f2) then
if cmm.(xyz) < 0 then p1 else vrr_v (m+1) angMom_a cm totAngMom_a (totAngMom_c-1)
let fcm = else empty
(float_of_int cm.(xyz)) *. 0.5 in
in let p1 =
let f1 = Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod
Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod in
in let p2 =
let f2 = if cxyz < 2 then p1 else
Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod let fcm =
in (float_of_int (cxyz-1)) *. 0.5
let v1 = in
if (at_least_one_valid f1) then let f1 =
vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2) Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod
else empty in
in let f2 =
let v2 = Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod
if (at_least_one_valid f2) then in
vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) let v1 =
else empty if (at_least_one_valid f1) then
in vrr_v m angMom_a cmm totAngMom_a (totAngMom_c-2)
Array.mapi (fun k _ -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod else empty
in in
if (am.(xyz) < 0) || (cm.(xyz) < 0) then p2 else let v2 =
let fa = if (at_least_one_valid f2) then
(float_of_int angMom_a.(xyz)) *. expo_inv_p *. 0.5 vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
in else empty
let f1 = in
Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod Array.mapi (fun k _ -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod
in in
if (at_least_one_valid f1) then if (axyz < 1) || (cxyz < 1) then p2 else
let v = let fa =
vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) (float_of_int axyz) *. expo_inv_p *. 0.5
in in
Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod let f1 =
else p2 Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod
in
) if (at_least_one_valid f1) then
in let v =
if not found then vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
Zmap.add map_2d.(m) key result; in
Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod
else p2
end
in Zmap.add map_2d.(m) key result;
result result
@ -201,9 +200,15 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (_,0) -> vrr0_v 0 angMom_a totAngMom_a | (_,0) -> vrr0_v 0 angMom_a totAngMom_a
| (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c | (_,_) -> vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
end end
| 1 -> let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in | 1 ->
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in let angMom_ax, angMom_ay, angMom_az = angMom_a in
ap.(xyz) <- ap.(xyz) + 1; (* 5_045_008 *)
let ap, xyz =
match angMom_b with
| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
in
let f = Coordinate.coord center_ab xyz in let f = Coordinate.coord center_ab xyz in
let v1 = let v1 =
vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c vrr_v 0 ap angMom_c (totAngMom_a+1) totAngMom_c
@ -214,17 +219,23 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2 Array.map2 (fun v1 v2 -> v1 +. v2 *. f) v1 v2
| _ -> | _ ->
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] let angMom_ax, angMom_ay, angMom_az = angMom_a
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |] and angMom_bx, angMom_by, angMom_bz = angMom_b in
and xyz = (* 3_403_478 *)
match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with let bxyz, xyz =
| (0,0,_) -> 2 match angMom_b with
| (0,_,_) -> 1 | (1,_,_) -> angMom_bx, 0
| _ -> 0 | (_,1,_) -> angMom_by, 1
| (_,_,_) -> angMom_bz, 2
in in
ap.(xyz) <- ap.(xyz) + 1; if (bxyz < 1) then empty else
bm.(xyz) <- bm.(xyz) - 1; let ap, bm =
if (bm.(xyz) < 0) then empty else match xyz with
| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
in
let h1 = let h1 =
hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c hrr0_v ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in in
@ -238,19 +249,19 @@ let hvrr_two_e_vector (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_v 0 angMom_a angMom_c totAngMom_a totAngMom_c | (_,0) -> if (totAngMom_b = 0) then
| (_,0) -> hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c vrr_v 0 angMom_a angMom_c totAngMom_a totAngMom_c
else
hrr0_v angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
| (_,_) -> | (_,_) ->
let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |] and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
and xyz = let cp, dm, xyz =
match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with match angMom_d with
| (0,0,_) -> 2 | (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
| (0,_,_) -> 1 | (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
| _ -> 0 | _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
in in
cp.(xyz) <- cp.(xyz) + 1;
dm.(xyz) <- dm.(xyz) - 1;
let h1 = let h1 =
hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1) hrr_v angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
and h2 = and h2 =
@ -258,8 +269,12 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd Array.mapi (fun k center_cd -> h1.(k) +. h2.(k) *. (Coordinate.coord center_cd xyz)) center_cd
in in
hrr_v angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b hrr_v
totAngMom_c totAngMom_d (angMom_a.(0),angMom_a.(1),angMom_a.(2))
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
(angMom_c.(0),angMom_c.(1),angMom_c.(2))
(angMom_d.(0),angMom_d.(1),angMom_d.(2))
totAngMom_a totAngMom_b totAngMom_c totAngMom_d