LCPQ/QCaml
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Fixed

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This commit is contained in:
Anthony Scemama 2018-02-01 17:46:10 +01:00
parent ffc2138419
commit 938e9c18fb
2 changed files with 21 additions and 40 deletions
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60
Basis/TwoElectronRR.ml
View File

@ -191,46 +191,28 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
v1.(0) +. f2 *. v2.(0)
| _ ->
(*
let key = Zkey.of_int_tuple (Zkey.Nine (
(angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
(angMom_b.(0)+1, angMom_b.(1)+1, angMom_b.(2)+1),
(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
in
try (Zmap.find map key).(0) with
| Not_found ->
let result = (
*)
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =
match angMom_b with
| [|_;0;0|] -> 0
| [|_;_;0|] -> 1
| _ -> 2
in
ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1;
if (bm.(xyz) < 0) then 0. else
let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in
let f2 =
(Coordinate.coord center_ab xyz)
in
if (abs_float f2 < cutoff) then h1 else
let h2 =
hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in
h1 +. f2 *. h2
(*
)
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
and xyz =
match angMom_b with
| [|_;0;0|] -> 0
| [|_;_;0|] -> 1
| _ -> 2
in
ap.(xyz) <- ap.(xyz) + 1;
bm.(xyz) <- bm.(xyz) - 1;
if (bm.(xyz) < 0) then 0. else
let h1 =
hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
in
let f2 =
(Coordinate.coord center_ab xyz)
in
if (abs_float f2 < cutoff) then h1 else
let h2 =
hrr0 angMom_a bm angMom_c totAngMom_a (totAngMom_b-1) totAngMom_c
in
let result = [|result|] in
Zmap.add map key result;
result.(0)
*)
h1 +. f2 *. h2
and hrr angMom_a angMom_b angMom_c angMom_d
totAngMom_a totAngMom_b totAngMom_c totAngMom_d =

1
Basis/TwoElectronRRVectorized.ml
View File

@ -36,7 +36,6 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| 1 -> let i = if angMom_a.(0) = 1 then 0 else if angMom_a.(1) = 1 then 1 else 2
in
let f = expo_b *. (Coordinate.coord center_ab i) in
if (abs_float f < cutoff) then empty else
Array.mapi (fun k c -> c *. expo_inv_p *.
( (Coordinate.coord center_pq.(k) i) *. zero_m_array.(k).(m+1)
-. f *. zero_m_array.(k).(m) ) ) coef_prod