mirror of https://gitlab.com/scemama/QCaml.git
All one- and two- electron integrals OK
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@ -0,0 +1,141 @@
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open Util
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open Constants
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(** Computes all the kinetic integrals of the contracted shell pair *)
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let contracted_class shell_a shell_b : float Zmap.t =
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let shell_p =
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Shell_pair.create_array shell_a shell_b
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in
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(* Pre-computation of integral class indices *)
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let class_indices =
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Angular_momentum.zkey_array (Angular_momentum.Doublet
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b))
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in
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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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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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for ab=0 to (Array.length shell_p - 1)
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do
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let coef_prod =
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shell_p.(ab).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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let center_ab =
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shell_p.(ab).Shell_pair.center_ab
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in
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let center_pa =
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shell_p.(ab).Shell_pair.center_a
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in
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let expo_inv =
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shell_p.(ab).Shell_pair.expo_inv
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in
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let norm_coef_scale =
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shell_p.(ab).Shell_pair.norm_coef_scale
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in
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let i, j =
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shell_p.(ab).Shell_pair.i, shell_p.(ab).Shell_pair.j
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in
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let expo_a =
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Contracted_shell.expo shell_p.(ab).Shell_pair.shell_a i
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and expo_b =
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Contracted_shell.expo shell_p.(ab).Shell_pair.shell_b j
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in
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Array.iteri (fun i key ->
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let (angMomA,angMomB) =
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let a = Zkey.to_int_array Zkey.Kind_6 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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in
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let ov a b k =
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Overlap_primitives.hvrr (a, b)
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expo_inv
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(Coordinate.coord center_ab k,
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Coordinate.coord center_pa k)
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in
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let f k =
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ov angMomA.(k) angMomB.(k) k
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and g k =
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let s1 = ov (angMomA.(k)-1) (angMomB.(k)-1) k
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and s2 = ov (angMomA.(k)+1) (angMomB.(k)-1) k
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and s3 = ov (angMomA.(k)-1) (angMomB.(k)+1) k
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and s4 = ov (angMomA.(k)+1) (angMomB.(k)+1) k
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and a = float_of_int angMomA.(k)
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and b = float_of_int angMomB.(k)
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in
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0.5 *. a *. b *. s1 -. expo_a *. b *. s2 -. expo_b *. a *. s3 +.
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2.0 *. expo_a *. expo_b *. s4
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in
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let s = Array.init 3 f
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and k = Array.init 3 g
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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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k.(0)*.s.(1)*.s.(2) +.
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s.(0)*.k.(1)*.s.(2) +.
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s.(0)*.s.(1)*.k.(2)
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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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let result =
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Zmap.create (Array.length contracted_class)
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in
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Array.iteri (fun i key -> Zmap.add result key contracted_class.(i)) class_indices;
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result
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(** Write all kinetic integrals to a file *)
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let to_file ~filename basis =
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let to_int_tuple x =
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let open Zkey in
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match to_int_tuple Kind_3 x with
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| Three x -> x
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| _ -> assert false
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in
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let oc = open_out filename in
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for i=0 to (Array.length basis) - 1 do
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print_int basis.(i).Contracted_shell.indice ; print_newline ();
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for j=0 to i do
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class basis.(i) basis.(j)
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in
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(* Write the data in the output file *)
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Array.iteri (fun i_c powers_i ->
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let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in
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let xi = to_int_tuple powers_i in
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Array.iteri (fun j_c powers_j ->
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let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in
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let xj = to_int_tuple powers_j in
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let key =
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Zkey.of_int_tuple (Zkey.Six (xi,xj))
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in
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let value =
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try
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Zmap.find cls key
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with Not_found -> failwith "Bug in Kinetic integrals"
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in
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if (abs_float value > cutoff) then
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Printf.fprintf oc "%4d %4d %20.12e\n"
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i_c j_c value
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) basis.(j).Contracted_shell.powers
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) basis.(i).Contracted_shell.powers;
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done;
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done;
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close_out oc
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@ -5,13 +5,13 @@ open Constants
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let contracted_class shell_a shell_b : float Zmap.t =
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let shell_p =
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Shell_pair.create_array shell_a shell_b
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Shell_pair.create_array shell_a shell_b
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in
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(* Pre-computation of integral class indices *)
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let class_indices =
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Angular_momentum.zkey_array (Angular_momentum.Doublet
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b))
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Contracted_shell.(totAngMom shell_a, totAngMom shell_b))
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in
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let contracted_class =
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@ -22,42 +22,42 @@ let contracted_class shell_a shell_b : float Zmap.t =
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for ab=0 to (Array.length shell_p - 1)
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do
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let coef_prod =
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shell_p.(ab).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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let center_ab =
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shell_p.(ab).Shell_pair.center_ab
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in
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let center_pa =
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shell_p.(ab).Shell_pair.center_a
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in
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let expo_inv =
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shell_p.(ab).Shell_pair.expo_inv
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in
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let norm_coef_scale =
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shell_p.(ab).Shell_pair.norm_coef_scale
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in
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let coef_prod =
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shell_p.(ab).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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let center_ab =
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shell_p.(ab).Shell_pair.center_ab
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in
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let center_pa =
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shell_p.(ab).Shell_pair.center_a
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in
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let expo_inv =
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shell_p.(ab).Shell_pair.expo_inv
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in
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let norm_coef_scale =
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shell_p.(ab).Shell_pair.norm_coef_scale
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in
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Array.iteri (fun i key ->
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let (angMomA,angMomB) =
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let a = Zkey.to_int_array Zkey.Kind_6 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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in
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let f k =
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Overlap_primitives.hvrr (angMomA.(k), angMomB.(k))
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expo_inv
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(Coordinate.coord center_ab k,
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Coordinate.coord center_pa k)
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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 () -> (f 0)*.(f 1)*.(f 2)) 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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Array.iteri (fun i key ->
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let (angMomA,angMomB) =
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let a = Zkey.to_int_array Zkey.Kind_6 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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in
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let f k =
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Overlap_primitives.hvrr (angMomA.(k), angMomB.(k))
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expo_inv
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(Coordinate.coord center_ab k,
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Coordinate.coord center_pa k)
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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 () -> (f 0)*.(f 1)*.(f 2)) 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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let result =
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Zmap.create (Array.length contracted_class)
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@ -0,0 +1,10 @@
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Requirements
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------------
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* gsl: GNU Scientific Library
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* gmp : GNU Multiple Precision arithmetic library
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* zarith : Arbitrary-precision integers
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* BLAS/LAPACK : Linear algebra
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* LaCaml : LAPACK OCaml interface
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* SklMl : Parallel skeletons for OCaml
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@ -29,6 +29,7 @@ let run ~out =
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Overlap.to_file ~filename:(out_file^".overlap") basis;
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NucInt.to_file ~filename:(out_file^".nuc") basis nuclei;
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KinInt.to_file ~filename:(out_file^".kin") basis;
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ERI.to_file ~filename:(out_file^".eri") basis
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