LCPQ/QCaml
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Less allocations

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This commit is contained in:
Anthony Scemama 2018-02-10 22:19:13 +01:00
parent 943dfa9935
commit 346db83439
1 changed files with 89 additions and 64 deletions
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75
Basis/TwoElectronRRVectorized.ml
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@ -24,9 +24,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
map_1d map_2d np nq
=
let empty =
Array.make nq 0.
in
let empty = Array.make nq 0. in
let tmp_1 = Array.make nq 0. in
let totAngMom_a = Angular_momentum.to_int totAngMom_a
@ -54,8 +53,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
if amxyz < 0 then
None
else
begin
let cab = Coordinate.coord center_ab xyz in
let v1_top, p1_top =
if abs_float (Coordinate.coord center_ab xyz) < cutoff then
if abs_float cab < cutoff then
None,
vrr0_v (m+1) am (totAngMom_a-1)
else
@ -68,27 +69,36 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
vrr0_v (m+1) amm (totAngMom_a-2)
in
Some (
Array.init np (fun l ->
let v1 =
let f =
-. expo_b.(l) *. expo_inv_p.(l) *. (Coordinate.coord center_ab xyz)
in
match v1_top with
| Some v1_top ->
v1_top.(l) |> Array.map (fun x -> f *. x)
| None -> empty
in
let p1 =
let result = Array.make_matrix np nq 0. in
for l=0 to np-1
do
let p0 =
match p1_top with
| Some p1_top -> p1_top.(l)
| _ -> assert false
in
let p1 =
Array.init nq (fun k ->
v1.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p1.(k))
let f0 =
-. expo_b.(l) *. expo_inv_p.(l) *. cab
in
if amxyz < 1 then p1 else
let v0 =
match v1_top with
| Some v1_top -> v1_top.(l)
| None -> empty
in
for k=0 to nq-1
do
tmp_1.(k) <- v0.(k) *. f0
done;
let v0 = tmp_1 in
if amxyz < 1 then
begin
for k=0 to nq-1
do
result.(l).(k) <- v0.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p0.(k)
done
end
else
begin
let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5
in
let v1 =
@ -101,11 +111,19 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
| Some p1_top2 -> p1_top2.(l)
| None -> assert false
in
Array.init nq (fun k ->
p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) ) )
)
)
in Zmap.add map_1d.(m) key result;
for k=0 to nq-1
do
result.(l).(k) <-
v0.(k)
+. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p0.(k)
+. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) )
done
end
done;
Some result
end
in
Zmap.add map_1d.(m) key result;
result
and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
@ -140,6 +158,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
(acx-2,acy,acz),
aax,acx, 0
in
(*
let result = Array.make_matrix np nq 0. in
*)
let f1 =
let f = (Coordinate.coord center_cd xyz) in
Array.init nq (fun k -> expo_d.(k) *. expo_inv_q.(k) *. f)
@ -484,9 +505,13 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
Array.init (maxm+1) (fun _ ->
Array.init np (fun _ -> Array.make nq 0. ) )
in
let empty = Array.make (maxm+1) 0. in
Array.iteri (fun ab shell_ab ->
let zero_m_array_tmp =
Array.mapi (fun cd shell_cd ->
if (abs_float coef.(ab).(cd) < cutoff) then
empty
else
let expo_pq_inv =
expo_inv_p.(ab) +. expo_inv_q.(cd)
in