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Preparation of Schwartz screening

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Anthony Scemama 2018-01-23 00:48:45 +01:00
parent 4a4809fc7e
commit a20b22dab7
3 changed files with 207 additions and 176 deletions
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6
Basis/Shell_pair.ml
View File

@ -39,12 +39,6 @@ let create_array ?cutoff p_a p_b =
Array.init (Contracted_shell.size p_b) (fun j -> Array.init (Contracted_shell.size p_b) (fun j ->
try try
if Contracted_shell.center p_a = Contracted_shell.center p_b &&
((Angular_momentum.to_int @@ Contracted_shell.totAngMom p_a) +
(Angular_momentum.to_int @@ Contracted_shell.totAngMom p_b)) land 1 = 1
then
raise Null_contribution;
let f2 = let f2 =
Contracted_shell.norm_coef p_b j Contracted_shell.norm_coef p_b j
in in

73
Basis/TwoElectronRR.ml
View File

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