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Fixed norm inefficiency
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@ -7,7 +7,7 @@ type t = {
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totAngMom : Angular_momentum.t;
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size : int;
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norm_coef : float array;
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norm_coef_scale : float Zmap.t;
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norm_coef_scale : float array;
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indice : int;
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powers : Zkey.t array;
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}
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@ -82,10 +82,11 @@ let create ~indice ~expo ~coef ~center ~totAngMom =
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let norm_coef =
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Array.map (fun f -> f [| Angular_momentum.to_int totAngMom ; 0 ; 0 |]) norm_coef_func
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in
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let norm_coef_scale =
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Zmap.create 13
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let norm_coef_scale =
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Array.map (fun a ->
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(norm_coef_func.(0) (Zkey.to_int_array ~kind:Zkey.Kind_3 a)) /. norm_coef.(0)
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) powers
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in
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Array.iter (fun a -> Zmap.add norm_coef_scale a ((norm_coef_func.(0) (Zkey.to_int_array ~kind:Zkey.Kind_3 a)) /. norm_coef.(0))) powers;
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{ indice ; expo ; coef ; center ; totAngMom ; size=Array.length expo ; norm_coef ;
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norm_coef_scale ; powers }
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@ -93,6 +93,7 @@ let to_file ~filename basis =
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let
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shell_p = shell_pairs.(i).(j)
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in
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for k=0 to i do
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for l=0 to k do
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let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
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@ -102,6 +103,7 @@ let to_file ~filename basis =
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let
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shell_q = shell_pairs.(k).(l)
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in
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let swap =
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Array.length shell_q < Array.length shell_p
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in
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@ -144,6 +146,9 @@ let to_file ~filename basis =
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in
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if (abs_float value > cutoff) then
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(inn := !inn + 1;
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(*
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assert ((i_c, k_c, j_c, l_c) <> (-1,0,0,0));
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*)
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Printf.fprintf oc "%4d %4d %4d %4d %20.12e\n"
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i_c k_c j_c l_c value
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)
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@ -9,7 +9,7 @@ type t = {
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norm_sq : float;
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norm_coef: float;
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coef : float;
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norm_fun : int array -> int array -> float;
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norm_coef_scale : float array;
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i : int;
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j : int;
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shell_a : Contracted_shell.t;
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@ -36,16 +36,12 @@ let create_array ?cutoff p_a p_b =
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and norm_coef_scale_b =
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Contracted_shell.norm_coef_scale p_b
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in
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let norm_fun a b =
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let k1, k2 =
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Zkey.of_int_array a ~kind:Kind_3,
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Zkey.of_int_array b ~kind:Kind_3
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in
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let v1 =
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Zmap.find norm_coef_scale_a k1
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and v2 =
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Zmap.find norm_coef_scale_b k2
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in v1 *. v2
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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_b
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) norm_coef_scale_a
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|> Array.to_list
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|> Array.concat
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in
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Array.init (Contracted_shell.size p_a) (fun i ->
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let p_a_expo_center = Coordinate.(
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@ -89,7 +85,7 @@ let create_array ?cutoff p_a p_b =
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let center_a =
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Coordinate.(center |- Contracted_shell.center p_a)
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in
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Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_coef ; norm_fun ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq }
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Some { i ; j ; shell_a=p_a ; shell_b=p_b ; norm_coef ; coef ; expo ; expo_inv ; center ; center_a ; center_ab ; norm_sq ; norm_coef_scale }
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with
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| Null_contribution -> None
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)
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@ -280,6 +280,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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for ab=0 to (Array.length shell_p - 1) do
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let cab = shell_p.(ab).Shell_pair.coef in
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let b = shell_p.(ab).Shell_pair.j in
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let norm_coef_scale_p = shell_p.(ab).Shell_pair.norm_coef_scale in
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for cd=0 to (Array.length shell_q - 1) do
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let coef_prod =
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cab *. shell_q.(cd).Shell_pair.coef
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@ -313,6 +314,14 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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| _ ->
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let d = shell_q.(cd).Shell_pair.j in
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let map = Zmap.create (Array.length class_indices) in
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let norm_coef_scale_q = shell_q.(cd).Shell_pair.norm_coef_scale 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.concat
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in
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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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@ -355,9 +364,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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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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let norm = norm_coef_scale.(i) in
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let integral = chop norm (fun () ->
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hvrr_two_e (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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@ -324,13 +324,14 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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accu +. coef_prod *. zero_m_array.(0)
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with NullQuartet -> accu
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) 0. shell_q
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) 0. shell_p
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) 0. shell_p
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| _ ->
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Array.iter (fun shell_ab ->
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let norm_coef_scale_p = shell_ab.Shell_pair.norm_coef_scale in
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let b = shell_ab.Shell_pair.j in
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let common =
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Array.mapi (fun idx shell_cd ->
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Array.map (fun shell_cd ->
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let coef_prod =
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shell_ab.Shell_pair.coef *. shell_cd.Shell_pair.coef
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in
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@ -352,30 +353,36 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(zero_m_array, shell_cd.Shell_pair.expo_inv,
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Contracted_shell.expo shell_d d, shell_cd.Shell_pair.center_ab,
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center_pq,coef_prod,idx)
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center_pq,coef_prod)
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) shell_q
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|> Array.to_list
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|> List.filter (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> abs_float coef_prod >= 1.e-4 *. cutoff)
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center_pq,coef_prod) -> abs_float coef_prod >= 1.e-4 *. cutoff)
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|> Array.of_list
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in
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let zero_m_array = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> zero_m_array) common
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center_pq,coef_prod) -> zero_m_array) common
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and expo_inv = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> expo_inv ) common
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center_pq,coef_prod) -> expo_inv ) common
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and d = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> d) common
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center_pq,coef_prod) -> d) common
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and center_cd = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> center_cd) common
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center_pq,coef_prod) -> center_cd) common
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and center_pq = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> center_pq) common
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center_pq,coef_prod) -> center_pq) common
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and coef_prod = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> coef_prod) common
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and idx = Array.map (fun (zero_m_array, expo_inv, d, center_cd,
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center_pq,coef_prod,idx) -> idx) common
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center_pq,coef_prod) -> coef_prod) common
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in
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(* Compute the integral class from the primitive shell quartet *)
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let map = Array.init maxm (fun _ -> Zmap.create (Array.length class_indices)) in
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let norm =
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let norm_coef_scale_q = shell_q.(0).Shell_pair.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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|> Array.concat
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in
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Array.iteri (fun i key ->
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let a = Zkey.to_int_array Zkey.Kind_12 key in
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let (angMomA,angMomB,angMomC,angMomD) =
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@ -384,11 +391,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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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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Array.map (fun shell_cd ->
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shell_ab.Shell_pair.norm_fun angMomA angMomB *. shell_cd.Shell_pair.norm_fun angMomC angMomD
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) shell_q
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in
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let integral =
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hvrr_two_e_vector (angMomA, angMomB, angMomC, angMomD)
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(Contracted_shell.totAngMom shell_a, Contracted_shell.totAngMom shell_b,
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@ -398,7 +400,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(shell_ab.Shell_pair.expo_inv, expo_inv)
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(shell_ab.Shell_pair.center_ab, center_cd, center_pq)
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coef_prod map
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|> Array.mapi (fun i x -> x *. norm.(idx.(i)) )
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|> Array.map (fun x -> x *. norm.(i) )
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in
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let x = Array.fold_left (+.) 0. integral in
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contracted_class.(i) <- contracted_class.(i) +. x
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