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Less allocations
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@ -24,9 +24,8 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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map_1d map_2d np nq
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=
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let empty =
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Array.make nq 0.
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in
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let empty = Array.make nq 0. in
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let tmp_1 = Array.make nq 0. in
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let totAngMom_a = Angular_momentum.to_int totAngMom_a
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@ -54,59 +53,78 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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if amxyz < 0 then
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None
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else
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let v1_top, p1_top =
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if abs_float (Coordinate.coord center_ab xyz) < cutoff then
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None,
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vrr0_v (m+1) am (totAngMom_a-1)
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else
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vrr0_v m am (totAngMom_a-1),
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vrr0_v (m+1) am (totAngMom_a-1)
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in
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let v1_top2, p1_top2 =
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if amxyz < 1 then (None,None) else
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vrr0_v m amm (totAngMom_a-2),
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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begin
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let cab = Coordinate.coord center_ab xyz in
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let v1_top, p1_top =
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if abs_float cab < cutoff then
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None,
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vrr0_v (m+1) am (totAngMom_a-1)
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else
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vrr0_v m am (totAngMom_a-1),
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vrr0_v (m+1) am (totAngMom_a-1)
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in
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let v1_top2, p1_top2 =
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if amxyz < 1 then (None,None) else
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vrr0_v m amm (totAngMom_a-2),
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vrr0_v (m+1) amm (totAngMom_a-2)
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in
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Some (
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Array.init np (fun l ->
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let v1 =
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let f =
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-. expo_b.(l) *. expo_inv_p.(l) *. (Coordinate.coord center_ab xyz)
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in
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match v1_top with
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| Some v1_top ->
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v1_top.(l) |> Array.map (fun x -> f *. x)
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| None -> empty
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in
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let p1 =
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match p1_top with
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| Some p1_top -> p1_top.(l)
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| _ -> assert false
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in
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let p1 =
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Array.init nq (fun k ->
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v1.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p1.(k))
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in
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if amxyz < 1 then p1 else
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let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5
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in
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2.(l)
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2.(l)
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| None -> assert false
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in
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Array.init nq (fun k ->
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p1.(k) +. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) ) )
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)
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)
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in Zmap.add map_1d.(m) key result;
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result
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let result = Array.make_matrix np nq 0. in
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for l=0 to np-1
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do
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let p0 =
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match p1_top with
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| Some p1_top -> p1_top.(l)
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| _ -> assert false
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in
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let f0 =
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-. expo_b.(l) *. expo_inv_p.(l) *. cab
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in
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let v0 =
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match v1_top with
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| Some v1_top -> v1_top.(l)
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| None -> empty
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in
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for k=0 to nq-1
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do
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tmp_1.(k) <- v0.(k) *. f0
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done;
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let v0 = tmp_1 in
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if amxyz < 1 then
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begin
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for k=0 to nq-1
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do
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result.(l).(k) <- v0.(k) +. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p0.(k)
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done
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end
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else
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begin
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let f = (float_of_int amxyz) *. expo_inv_p.(l) *. 0.5
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in
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let v1 =
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match v1_top2 with
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| Some v1_top2 -> v1_top2.(l)
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| None -> assert false
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in
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let v2 =
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match p1_top2 with
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| Some p1_top2 -> p1_top2.(l)
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| None -> assert false
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in
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for k=0 to nq-1
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do
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result.(l).(k) <-
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v0.(k)
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+. expo_inv_p.(l) *. center_pq.(xyz).(l).(k) *. p0.(k)
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+. f *. (v1.(k) +. v2.(k) *. expo_inv_p.(l) )
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done
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end
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done;
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Some result
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end
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in
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Zmap.add map_1d.(m) key result;
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result
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and vrr_v m angMom_a angMom_c totAngMom_a totAngMom_c =
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@ -140,6 +158,9 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
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(acx-2,acy,acz),
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aax,acx, 0
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in
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(*
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let result = Array.make_matrix np nq 0. in
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*)
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let f1 =
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let f = (Coordinate.coord center_cd xyz) in
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Array.init nq (fun k -> expo_d.(k) *. expo_inv_q.(k) *. f)
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@ -484,19 +505,23 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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Array.init (maxm+1) (fun _ ->
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Array.init np (fun _ -> Array.make nq 0. ) )
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in
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let empty = Array.make (maxm+1) 0. in
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Array.iteri (fun ab shell_ab ->
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let zero_m_array_tmp =
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Array.mapi (fun cd shell_cd ->
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let expo_pq_inv =
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expo_inv_p.(ab) +. expo_inv_q.(cd)
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in
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let norm_pq_sq =
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center_pq.(0).(ab).(cd) *. center_pq.(0).(ab).(cd) +.
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center_pq.(1).(ab).(cd) *. center_pq.(1).(ab).(cd) +.
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center_pq.(2).(ab).(cd) *. center_pq.(2).(ab).(cd)
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in
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if (abs_float coef.(ab).(cd) < cutoff) then
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empty
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else
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let expo_pq_inv =
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expo_inv_p.(ab) +. expo_inv_q.(cd)
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in
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let norm_pq_sq =
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center_pq.(0).(ab).(cd) *. center_pq.(0).(ab).(cd) +.
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center_pq.(1).(ab).(cd) *. center_pq.(1).(ab).(cd) +.
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center_pq.(2).(ab).(cd) *. center_pq.(2).(ab).(cd)
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in
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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) sq
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(*
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|> Array.to_list
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