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Minimal screening

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This commit is contained in:
Anthony Scemama 2018-01-20 01:49:50 +01:00
parent b92eaf9fe5
commit 1eadca79b3
3 changed files with 62 additions and 46 deletions
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39
Basis/TwoElectronRR.ml
View File

@ -202,8 +202,12 @@ 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)
do
let d = shell_q.(cd).Shell_pair.j in
let coef_prod =
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
in
(** Screening on thr product of coefficients *)
if (abs_float coef_prod) > cutoff then
begin
let expo_pq_inv =
shell_p.(ab).Shell_pair.expo_inv +. shell_q.(cd).Shell_pair.expo_inv
@ -218,7 +222,21 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
let zero_m_array =
zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
in
let map = Array.init maxm (fun _ -> Zmap.create 129) in
match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
totAngMom shell_c, totAngMom shell_d) with
| Angular_momentum.(S,S,S,S) -> Array.iteri (fun i key ->
let coef_prod =
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef
in
let integral =
zero_m_array.(0)
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
| _ ->
let d = shell_q.(cd).Shell_pair.j in
let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
(* Compute the integral class from the primitive shell quartet *)
Array.iteri (fun i key ->
let (angMomA,angMomB,angMomC,angMomD) =
@ -228,7 +246,10 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
[| a.(6) ; a.(7) ; a.(8) |],
[| a.(9) ; a.(10) ; a.(11) |] )
in
let integral =
let norm =
shell_p.(ab).Shell_pair.norm_fun angMomA angMomB *. shell_q.(cd).Shell_pair.norm_fun angMomC angMomD
in
let integral = chop norm (fun () ->
ghvrr 0 (angMomA, angMomB, angMomC, angMomD)
(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
@ -236,17 +257,11 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
(Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d)
(shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv)
(shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq)
map
in
let norm =
shell_p.(ab).Shell_pair.norm_fun angMomA angMomB *. shell_q.(cd).Shell_pair.norm_fun angMomC angMomD
in
let coef_prod =
shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef *. norm
map )
in
contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
) class_indices
end
done
done;
let result =

2
Utils/Constants.ml
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@ -1,4 +1,4 @@
let cutoff = 1.e-16
let cutoff = 1.e-15
(** Constants *)
let pi = acos (-1.)

1
Utils/Zmap.ml
View File

@ -2,3 +2,4 @@
module Zmap = Hashtbl.Make(Zkey)
include Zmap