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This commit is contained in:
Anthony Scemama 2018-02-02 22:12:09 +01:00
parent 08df6eddec
commit 3258a2d093
1 changed files with 19 additions and 19 deletions
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38
Basis/TwoElectronRRVectorized.ml
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@ -42,11 +42,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| _ -> 2 | _ -> 2
in in
let f = expo_b *. (Coordinate.coord center_ab xyz) in let f = expo_b *. (Coordinate.coord center_ab xyz) in
Array.mapi (fun k c -> c *. expo_inv_p *. Array.init ncoef (fun k -> coef_prod.(k) *. expo_inv_p *.
( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(m+1).(k) ( (Coordinate.coord center_pq.(k) xyz) *. zero_m_array.(m+1).(k)
-. f *. zero_m_array.(m).(k) ) ) coef_prod -. f *. zero_m_array.(m).(k) ) )
| 0 -> Array.map2 ( *. ) zero_m_array.(m) coef_prod
| 0 -> Array.mapi (fun k c -> c *. zero_m_array.(m).(k)) coef_prod
| totAngMom_a -> | totAngMom_a ->
let key = Zkey.of_int_tuple (Zkey.Three angMom_a) let key = Zkey.of_int_tuple (Zkey.Three angMom_a)
in in
@ -66,7 +65,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz) -. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz)
in in
if (abs_float f < cutoff) then empty else if (abs_float f < cutoff) then empty else
Array.mapi (fun k v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) ) Array.map (fun v1k -> f *. v1k) (vrr0_v m am (totAngMom_a-1) )
in in
let p1 = let p1 =
@ -82,8 +81,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
if (abs_float (f *. expo_inv_p)) < cutoff then empty else if (abs_float (f *. expo_inv_p)) < cutoff then empty else
vrr0_v (m+1) amm (totAngMom_a-2) vrr0_v (m+1) amm (totAngMom_a-2)
in in
Array.mapi (fun k _ -> p1.(k) +. Array.init ncoef (fun k -> p1.(k) +.
f *. (v1.(k) +. v2.(k) *. expo_inv_p ) ) coef_prod f *. (v1.(k) +. v2.(k) *. expo_inv_p ) )
in Zmap.add map_1d.(m) key result; in Zmap.add map_1d.(m) key result;
result result
@ -93,7 +92,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| (i,0) -> if (i>0) then | (i,0) -> if (i>0) then
vrr0_v m angMom_a totAngMom_a vrr0_v m angMom_a totAngMom_a
else else
Array.mapi (fun k c -> c *. zero_m_array.(m).(k)) coef_prod Array.map2 ( *. ) zero_m_array.(m) coef_prod
| (_,_) -> | (_,_) ->
let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c)) let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c))
@ -125,12 +124,13 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
in in
if cxyz < 1 then empty else if cxyz < 1 then empty else
let f1 = let f1 =
Array.mapi (fun k _ -> Array.init ncoef (fun k ->
expo_d.(k) *. expo_inv_q.(k) *. (Coordinate.coord center_cd.(k) xyz) ) expo_inv_q expo_d.(k) *. expo_inv_q.(k) *.
(Coordinate.coord center_cd.(k) xyz) )
in in
let f2 = let f2 =
Array.mapi (fun k _ -> Array.init ncoef (fun k ->
expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) ) expo_inv_q expo_inv_q.(k) *. (Coordinate.coord center_pq.(k) xyz) )
in in
let v1 = let v1 =
if (at_least_one_valid f1) then if (at_least_one_valid f1) then
@ -142,7 +142,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
else empty else empty
in in
let p1 = let p1 =
Array.mapi (fun k _ -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k)) coef_prod Array.init ncoef (fun k -> -. v1.(k) *. f1.(k) -. v2.(k) *. f2.(k))
in in
let p2 = let p2 =
if cxyz < 2 then p1 else if cxyz < 2 then p1 else
@ -150,10 +150,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(float_of_int (cxyz-1)) *. 0.5 (float_of_int (cxyz-1)) *. 0.5
in in
let f1 = let f1 =
Array.mapi (fun k _ -> fcm *. expo_inv_q.(k) ) coef_prod Array.map (fun e -> fcm *. e) expo_inv_q
in in
let f2 = let f2 =
Array.mapi (fun k _ -> f1.(k) *. expo_inv_q.(k) ) coef_prod Array.map2 ( *. ) f1 expo_inv_q
in in
let v1 = let v1 =
if (at_least_one_valid f1) then if (at_least_one_valid f1) then
@ -165,20 +165,20 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) vrr_v (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2)
else empty else empty
in in
Array.mapi (fun k _ -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k)) coef_prod Array.init ncoef (fun k -> p1.(k) +. f1.(k) *. v1.(k) +. f2.(k) *. v2.(k))
in in
if (axyz < 1) || (cxyz < 1) then p2 else if (axyz < 1) || (cxyz < 1) then p2 else
let fa = let fa =
(float_of_int axyz) *. expo_inv_p *. 0.5 (float_of_int axyz) *. expo_inv_p *. 0.5
in in
let f1 = let f1 =
Array.mapi (fun k _ -> fa *. expo_inv_q.(k) ) coef_prod Array.map (fun e -> fa *. e ) expo_inv_q
in in
if (at_least_one_valid f1) then if (at_least_one_valid f1) then
let v = let v =
vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) vrr_v (m+1) am cm (totAngMom_a-1) (totAngMom_c-1)
in in
Array.mapi (fun k _ -> p2.(k) -. f1.(k) *. v.(k)) coef_prod Array.init ncoef (fun k -> p2.(k) -. f1.(k) *. v.(k))
else p2 else p2
end end
in Zmap.add map_2d.(m) key result; in Zmap.add map_2d.(m) key result;
@ -195,7 +195,7 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| 0 -> | 0 ->
begin begin
match (totAngMom_a, totAngMom_c) with match (totAngMom_a, totAngMom_c) with
| (0,0) -> Array.mapi (fun k c -> c *. zero_m_array.(0).(k)) coef_prod | (0,0) -> Array.map2 ( *. ) zero_m_array.(0) coef_prod
| (_,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