mirror of https://gitlab.com/scemama/QCaml.git
112 lines
3.5 KiB
OCaml
112 lines
3.5 KiB
OCaml
open Util
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(** Computes all the overlap 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_a =
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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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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 norm =
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shell_p.(ab).Shell_pair.norm_fun angMomA angMomB
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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_a k)
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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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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 overlap 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 overlap 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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