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Accelerated scalar RR
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@ -16,7 +16,8 @@ type t =
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center_ab : Coordinate.t; (* A-B *)
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norm_sq : float; (* |A-B|^2 *)
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norm_coef_scale : float array; (* norm_coef.(i) / norm_coef.(0) *)
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totAngMomInt : int (* Total angular Momentum *)
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totAngMomInt : int; (* Total angular Momentum *)
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monocentric : bool;
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}
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@ -119,6 +120,7 @@ let create ?cutoff p_a p_b =
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shell_pairs ; center_ab=shell_pairs.(0).center_ab;
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norm_coef_scale ; norm_sq=shell_pairs.(0).norm_sq;
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totAngMomInt = shell_pairs.(0).ShellPair.totAngMomInt;
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monocentric = shell_pairs.(0).ShellPair.monocentric;
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}
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@ -86,10 +86,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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result.(m) <- f1 *. v1.(m+1) -. f2 *. v1.(m)
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done;
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result.(maxm) <- -. f2 *. v1.(maxm)
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(*
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Array.init maxsze (fun m ->
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if m = maxm then 0. else (f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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*)
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end
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else
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begin
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@ -107,14 +103,6 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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result.(maxm) <- f3 *. v3.(maxm)
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end;
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result
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(*
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Array.init maxsze (fun m ->
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(if m = maxm then 0. else
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(f1 *. v1.(m+1) ) -. f2 *. v1.(m) )
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+. f3 *. (v3.(m) +. if m = maxm then 0. else
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expo_inv_p *. v3.(m+1))
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)
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*)
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in Zmap.add map_1d key result;
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result
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@ -164,47 +152,55 @@ let rec hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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(angMom_cx, angMom_cy, angMom_cz-2),
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angMom_az,angMom_cz-1, 2
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in
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if cmxyz < 0 then empty else
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if cmxyz < 0 then empty
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else
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let f1 =
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-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
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in
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let f2 =
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and f2 =
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expo_inv_q *. (Coordinate.coord center_pq xyz)
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in
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let result =
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if ( (abs_float f1 < cutoff) && (abs_float f2 < cutoff) ) then empty else
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let result = Array.make maxsze 0. in
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if ( (abs_float f1 > cutoff) || (abs_float f2 > cutoff) ) then
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begin
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let v1 =
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vrr angMom_a cm totAngMom_a (totAngMom_c-1)
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in
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Array.init maxsze (fun m -> f1 *. v1.(m) -.
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(if m = maxm then 0. else f2 *. v1.(m+1)) )
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in
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let result =
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if cmxyz < 1 then result else
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for m=0 to maxm-1 do
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result.(m) <- f1 *. v1.(m) -. f2 *. v1.(m+1) ;
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done;
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result.(maxm) <- f1 *. v1.(maxm) ;
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end;
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if cmxyz > 0 then
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begin
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let f3 =
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(float_of_int cmxyz) *. expo_inv_q *. 0.5
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in
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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(
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if (abs_float f3 > cutoff) ||
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(abs_float (f3 *. expo_inv_q) > cutoff) then
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begin
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let v3 =
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vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
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in
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Array.init maxsze (fun m -> result.(m) +.
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f3 *. (v3.(m) +. (if m=maxm then 0. else expo_inv_q *. v3.(m+1)) ))
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)
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in
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let result =
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if (axyz < 1) || (cmxyz < 0) then result else
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for m=0 to maxm-1 do
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result.(m) <- result.(m) +.
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f3 *. (v3.(m) +. expo_inv_q *. v3.(m+1))
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done;
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result.(maxm) <- result.(maxm) +. f3 *. v3.(maxm)
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end
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end;
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if (axyz > 0) && (cmxyz >= 0) then
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begin
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let f5 =
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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in
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if (abs_float f5 < cutoff) then result else
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if (abs_float f5 > cutoff) then
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let v5 =
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vrr am cm (totAngMom_a-1) (totAngMom_c-1)
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in
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Array.init (maxsze) (fun m ->
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result.(m) -. (if m = maxm then 0. else f5 *. v5.(m+1)))
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in
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for m=0 to maxm-1 do
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result.(m) <- result.(m) -. f5 *. v5.(m+1)
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done
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end;
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result
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in Zmap.add map_2d key result;
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result
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@ -352,6 +348,11 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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Array.make (Array.length class_indices) 0.;
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in
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let monocentric =
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shell_p.ContractedShellPair.monocentric &&
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shell_q.ContractedShellPair.monocentric
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in
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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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let norm_coef_scale_p = shell_p.ContractedShellPair.norm_coef_scale in
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@ -365,7 +366,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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in
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(** Screening on the product of coefficients *)
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try
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if (abs_float coef_prod) < 1.e-4*.cutoff then
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if (abs_float coef_prod) < 1.e-3*.cutoff then
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raise NullQuartet;
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let expo_pq_inv =
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@ -397,18 +398,19 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let map_1d' = Zmap.create (4*maxm) in
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let map_2d' = Zmap.create (Array.length class_indices) in
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let norm_coef_scale =
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Array.map (fun v1 ->
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Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q
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) norm_coef_scale_p
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|> Array.to_list
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Array.to_list norm_coef_scale_p
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|> List.map (fun v1 ->
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Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q)
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|> Array.concat
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in
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(*
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let monocentric =
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shell_p.(ab).ShellPair.monocentric &&
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shell_q.(cd).ShellPair.monocentric
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let () =
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if debug then (
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if monocentric then
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Printf.printf "Mono-centric\n"
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else
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Printf.printf "Multi-centric\n"
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)
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in
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*)
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(* Compute the integral class from the primitive shell quartet *)
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class_indices
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|> Array.iteri (fun i key ->
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@ -418,16 +420,19 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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| _ -> assert false
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in
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try
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(*
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if monocentric then
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begin
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if ( ((1 land (a.(0) + a.(3) + a.(6) + a.( 9)))=1) ||
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((1 land (a.(1) + a.(4) + a.(7) + a.(10)))=1) ||
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((1 land (a.(2) + a.(5) + a.(8) + a.(11)))=1)
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let ax,ay,az = angMomA
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and bx,by,bz = angMomB
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and cx,cy,cz = angMomC
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and dx,dy,dz = angMomD
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in
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if ( ((1 land ax+bx+cx+dx)=1) ||
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((1 land ay+by+cy+dy)=1) ||
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((1 land az+bz+cz+dz)=1)
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) then
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raise NullQuartet
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end;
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*)
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(* Schwartz screening *)
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(*
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let schwartz_p =
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@ -522,24 +522,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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build_list (cutoff /. coef_max_p) vec [] (Array.length vec - 1)
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in
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(*
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if (Array.length p_list) < (Array.length shell_p.ContractedShellPair.coef) then
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begin
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Printf.printf "Reduced p from %d to %d:\n" (Array.length
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shell_p.ContractedShellPair.coef) (Array.length p_list);
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Array.iter (fun k -> Printf.printf "%d " k) p_list; print_newline ();
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Printf.printf "\n%!"
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end;
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if (Array.length q_list) < (Array.length shell_q.ContractedShellPair.coef) then
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begin
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Printf.printf "Reduced q from %d to %d:\n" (Array.length
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shell_q.ContractedShellPair.coef) (Array.length q_list);
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Array.iter (fun k -> Printf.printf "%d " k) q_list; print_newline ();
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Printf.printf "\n%!"
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end;
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*)
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let np, nq =
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Array.length p_list,
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Array.length q_list
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@ -675,11 +657,12 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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in
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let norm =
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let norm_coef_scale_q = shell_q.ContractedShellPair.norm_coef_scale in
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Array.map (fun v1 ->
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Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q
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) norm_coef_scale_p
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|> Array.to_list
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let norm_coef_scale_q =
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shell_q.ContractedShellPair.norm_coef_scale
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in
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Array.to_list norm_coef_scale_p
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|> List.map (fun v1 ->
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Array.map (fun v2 -> v1 *. v2) norm_coef_scale_q)
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|> Array.concat
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in
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