mirror of https://gitlab.com/scemama/QCaml.git
Minimal screening
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@ -178,7 +178,7 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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and shell_q = Shell_pair.create_array shell_c shell_d
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and maxm =
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let open Angular_momentum in
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(to_int @@ Contracted_shell.totAngMom shell_a) + (to_int @@ Contracted_shell.totAngMom shell_b)
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(to_int @@ Contracted_shell.totAngMom shell_a) + (to_int @@ Contracted_shell.totAngMom shell_b)
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+ (to_int @@ Contracted_shell.totAngMom shell_c) + (to_int @@ Contracted_shell.totAngMom shell_d)
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in
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@ -186,8 +186,8 @@ let contracted_class ~zero_m shell_a shell_b shell_c shell_d : float Zmap.t =
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let class_indices =
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Angular_momentum.zkey_array
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(Angular_momentum.Quartet
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
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totAngMom shell_c, totAngMom shell_d))
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
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totAngMom shell_c, totAngMom shell_d))
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in
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let contracted_class =
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@ -202,51 +202,66 @@ 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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let d = shell_q.(cd).Shell_pair.j in
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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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in
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let center_pq =
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Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center)
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in
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let norm_pq_sq =
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Coordinate.dot center_pq center_pq
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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) > cutoff then
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begin
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let zero_m_array =
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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in
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let map = Array.init maxm (fun _ -> Zmap.create 129) in
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(* Compute the integral class from the primitive shell quartet *)
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Array.iteri (fun i key ->
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let (angMomA,angMomB,angMomC,angMomD) =
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let a = Zkey.to_int_array Zkey.Kind_12 key in
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( [| a.(0) ; a.(1) ; a.(2) |],
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[| a.(3) ; a.(4) ; a.(5) |],
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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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let integral =
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ghvrr 0 (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
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(maxm, zero_m_array)
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(Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d)
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(shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv)
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(shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq)
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map
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in
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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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let coef_prod =
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shell_p.(ab).Shell_pair.coef *. shell_q.(cd).Shell_pair.coef *. norm
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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) class_indices
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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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in
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let center_pq =
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Coordinate.(shell_p.(ab).Shell_pair.center |- shell_q.(cd).Shell_pair.center)
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in
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let norm_pq_sq =
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Coordinate.dot center_pq center_pq
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in
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let zero_m_array =
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zero_m ~maxm ~expo_pq_inv ~norm_pq_sq
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in
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match Contracted_shell.(totAngMom shell_a, totAngMom shell_b,
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totAngMom shell_c, totAngMom shell_d) with
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| Angular_momentum.(S,S,S,S) -> Array.iteri (fun i key ->
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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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let integral =
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zero_m_array.(0)
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in
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contracted_class.(i) <- contracted_class.(i) +. coef_prod *. integral
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) class_indices
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| _ ->
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let d = shell_q.(cd).Shell_pair.j in
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let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
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(* Compute the integral class from the primitive shell quartet *)
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Array.iteri (fun i key ->
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let (angMomA,angMomB,angMomC,angMomD) =
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let a = Zkey.to_int_array Zkey.Kind_12 key in
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( [| a.(0) ; a.(1) ; a.(2) |],
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[| a.(3) ; a.(4) ; a.(5) |],
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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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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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let integral = chop norm (fun () ->
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ghvrr 0 (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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Contracted_shell.totAngMom shell_c, Contracted_shell.totAngMom shell_d)
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(maxm, zero_m_array)
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(Contracted_shell.expo shell_b b, Contracted_shell.expo shell_d d)
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(shell_p.(ab).Shell_pair.expo_inv, shell_q.(cd).Shell_pair.expo_inv)
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(shell_p.(ab).Shell_pair.center_ab, shell_q.(cd).Shell_pair.center_ab, center_pq)
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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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) class_indices
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end
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done
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done;
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let result =
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@ -1,4 +1,4 @@
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let cutoff = 1.e-16
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let cutoff = 1.e-15
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(** Constants *)
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let pi = acos (-1.)
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@ -2,3 +2,4 @@
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module Zmap = Hashtbl.Make(Zkey)
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include Zmap
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