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Preparation of Schwartz screening
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@ -39,12 +39,6 @@ let create_array ?cutoff p_a p_b =
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Array.init (Contracted_shell.size p_b) (fun j ->
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try
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if Contracted_shell.center p_a = Contracted_shell.center p_b &&
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((Angular_momentum.to_int @@ Contracted_shell.totAngMom p_a) +
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(Angular_momentum.to_int @@ Contracted_shell.totAngMom p_b)) land 1 = 1
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then
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raise Null_contribution;
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let f2 =
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Contracted_shell.norm_coef p_b j
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in
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@ -1,5 +1,8 @@
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open Util
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let cutoff2 = cutoff *. cutoff
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exception NullQuartet
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(** Horizontal and Vertical Recurrence Relations (HVRR) *)
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let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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@ -20,9 +23,6 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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(** Vertical recurrence relations *)
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let rec vrr m angMom_a angMom_c totAngMom_a totAngMom_c =
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if angMom_a.(0) < 0 || angMom_a.(1) < 0 || angMom_a.(2) < 0
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|| angMom_c.(0) < 0 || angMom_c.(1) < 0 || angMom_c.(2) < 0 then 0.
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else
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match (totAngMom_a, totAngMom_c) with
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| (0,0) -> zero_m_array.(m)
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| (_,0) ->
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@ -44,14 +44,16 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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am.(xyz) <- am.(xyz) - 1;
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amm.(xyz) <- amm.(xyz) - 2;
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if am.(xyz) < 0 then 0. else
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chop (-. expo_b *. expo_inv_p *. (Coordinate.coord center_ab xyz))
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(fun () -> vrr m am angMom_c (totAngMom_a-1) totAngMom_c )
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+. chop (expo_inv_p *. (Coordinate.coord center_pq xyz))
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(fun () -> vrr (m+1) am angMom_c (totAngMom_a-1) totAngMom_c )
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+. chop ((float_of_int am.(xyz)) *. expo_inv_p *. 0.5)
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+. (if amm.(xyz) < 0 then 0. else
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chop ((float_of_int am.(xyz)) *. expo_inv_p *. 0.5)
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(fun () -> vrr m amm angMom_c (totAngMom_a-2) totAngMom_c
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+. chop expo_inv_p (fun () ->
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vrr (m+1) amm angMom_c (totAngMom_a-2) totAngMom_c) ) )
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vrr (m+1) amm angMom_c (totAngMom_a-2) totAngMom_c) ) ) )
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in
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if not found then
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Zmap.add map.(m) key result;
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@ -79,16 +81,19 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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am.(xyz) <- am.(xyz) - 1;
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cm.(xyz) <- cm.(xyz) - 1;
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cmm.(xyz) <- cmm.(xyz) - 2;
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if cm.(xyz) < 0 then 0. else
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chop (-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz) )
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(fun () -> vrr m angMom_a cm totAngMom_a (totAngMom_c-1) )
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-. chop (expo_inv_q *. (Coordinate.coord center_pq xyz))
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(fun () -> vrr (m+1) angMom_a cm totAngMom_a (totAngMom_c-1) )
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+. chop ((float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 )
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+. (if cmm.(xyz) < 0 then 0. else
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chop ((float_of_int cm.(xyz)) *. expo_inv_q *. 0.5 )
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(fun () -> vrr m angMom_a cmm totAngMom_a (totAngMom_c-2)
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+. chop expo_inv_q
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(fun () -> vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) )
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-. chop ((float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 )
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(fun () -> vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) )
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(fun () -> vrr (m+1) angMom_a cmm totAngMom_a (totAngMom_c-2) ) ) )
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-. (if am.(xyz) lor cm.(xyz) < 0 then 0. else
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chop ((float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5 )
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(fun () -> vrr (m+1) am cm (totAngMom_a-1) (totAngMom_c-1) ) ))
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in
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if not found then
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Zmap.add map.(m) key result;
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@ -101,9 +106,6 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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and hrr m angMom_a angMom_b angMom_c angMom_d
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
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if angMom_b.(0) < 0 || angMom_b.(1) < 0 || angMom_b.(2) < 0
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|| angMom_d.(0) < 0 || angMom_d.(1) < 0 || angMom_d.(2) < 0 then 0.
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else
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match (totAngMom_b, totAngMom_d) with
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| (0,0) -> vrr m angMom_a angMom_c totAngMom_a totAngMom_c
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| (_,_) ->
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@ -131,8 +133,9 @@ let hvrr_two_e m (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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ap.(xyz) <- ap.(xyz) + 1;
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bm.(xyz) <- bm.(xyz) - 1;
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hrr m ap bm angMom_c angMom_d (totAngMom_a+1) (totAngMom_b-1)
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totAngMom_c totAngMom_d
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if (bm.(xyz) < 0) then 0. else
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hrr m ap bm angMom_c angMom_d
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(totAngMom_a+1) (totAngMom_b-1) totAngMom_c totAngMom_d
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+. chop (Coordinate.coord center_ab xyz) (fun () ->
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hrr m angMom_a bm angMom_c angMom_d totAngMom_a (totAngMom_b-1)
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totAngMom_c totAngMom_d )
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@ -185,6 +188,15 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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totAngMom shell_c, totAngMom shell_d))
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in
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(*
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(* Precomputation of overlaps *)
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let overlaps_p =
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Overlap.contracted_class shell_a shell_b
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and overlaps_q =
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Overlap.contracted_class shell_c shell_d
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in
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*)
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let contracted_class =
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Array.make (Array.length class_indices) 0.;
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in
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@ -197,12 +209,14 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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for cd=0 to (Array.length shell_q - 1)
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do
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try
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let coef_prod =
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shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
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in
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(** Screening on thr product of coefficients *)
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if (abs_float coef_prod) > 1.e-4*.cutoff then
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begin
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(** Screening on the product of coefficients *)
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if (abs_float coef_prod) < 1.e-4*.cutoff then
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raise NullQuartet;
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let expo_pq_inv =
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shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv
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@ -241,6 +255,25 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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[| a.(6) ; a.(7) ; a.(8) |],
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[| a.(9) ; a.(10) ; a.(11) |] )
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in
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try
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(*
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(* Schwartz screening *)
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let schwartz_p =
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Zmap.find overlaps_p @@ Zkey.of_int_array ~kind:Zkey.Kind_6
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[| angMomA.(0) ; angMomA.(1) ; angMomA.(2) ;
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angMomB.(0) ; angMomB.(1) ; angMomB.(2) |]
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|> abs_float
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in
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let schwartz_q =
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Zmap.find overlaps_q @@ Zkey.of_int_array ~kind:Zkey.Kind_6
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[| angMomC.(0) ; angMomC.(1) ; angMomC.(2) ;
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angMomD.(0) ; angMomD.(1) ; angMomD.(2) |]
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|> abs_float
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in
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if schwartz_p*.schwartz_q = 0. then
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() ; (*raise NullQuartet; *)
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*)
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let norm =
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shell_p.(ab).Shell_pair.norm_fun angMomA angMomB *. shell_q.(cd).Shell_pair.norm_fun angMomC angMomD
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in
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@ -255,8 +288,12 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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map )
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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(*
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;if (schwartz_p*.schwartz_q < cutoff2) then Printf.printf "%e %e\n" (schwartz_p*.schwartz_q) integral;
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*)
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with NullQuartet -> ()
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) class_indices
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end
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with NullQuartet -> ()
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done
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done;
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let result =
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