mirror of https://gitlab.com/scemama/QCaml.git
130 lines
3.5 KiB
OCaml
130 lines
3.5 KiB
OCaml
(** Electron-nucleus repulsion integrals *)
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open Util
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open Constants
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open Bigarray
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(** (0|0)^m : Fundamental electron-nucleus repulsion integral
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$ \int \phi_p(r1) 1/r_{C} dr_1 $
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maxm : Maximum total angular momentum
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expo_pq_inv : $1./p + 1./q$ where $p$ and $q$ are the exponents of
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$\phi_p$ and $\phi_q$
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norm_pq_sq : square of the distance between the centers of $\phi_p$
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and $\phi_q$
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*)
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let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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let exp_pq = 1. /. expo_pq_inv in
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let t = norm_pq_sq *. exp_pq in
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boys_function ~maxm t
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|> Array.mapi (fun m fm ->
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two_over_sq_pi *. fm *.
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(pow exp_pq m) *. (sqrt exp_pq)
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)
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(** Compute all the integrals of a contracted class *)
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let contracted_class_shell_pair shell_p geometry: float Zmap.t =
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OneElectronRR.contracted_class_shell_pair ~zero_m shell_p geometry
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let cutoff2 = cutoff *. cutoff
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exception NullIntegral
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(*
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(** Unique index for integral <ij|kl> *)
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let index i j k l =
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let f i k =
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let (p,r) =
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if i <= k then (i,k) else (k,i)
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in p+ (r*r-r)/2
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in
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let p = f i k and q = f j l in
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f p q
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*)
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(** Write all integrals to a file with the <ij|kl> convention *)
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let to_file ~filename basis geometry =
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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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(* Pre-compute all shell pairs *)
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let shell_pairs =
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Array.mapi (fun i shell_a -> Array.map (fun shell_b ->
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Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis
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in
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Printf.printf "%d shells\n" (Array.length basis);
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let eni_array =
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let n = ref 0 in
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for i=0 to (Array.length basis) - 1 do
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n := !n + (Array.length (basis.(i).Contracted_shell.powers))
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done;
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let n = !n in
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Array2.create Float64 c_layout n n
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in
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Array2.fill eni_array 0.;
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(* Compute Integrals *)
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let t0 = Unix.gettimeofday () in
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let inn = ref 0 and out = ref 0 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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let
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shell_p = shell_pairs.(i).(j)
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in
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(* Compute all the integrals of the class *)
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let cls =
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contracted_class_shell_pair shell_p geometry
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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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Zmap.find cls key
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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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eni_array.{(i_c-1),(j_c-1)} <- value;
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)
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else
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out := !out + 1;
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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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Printf.printf "Computed %d non-zero ENIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
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(* Print ENIs *)
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for i_c=1 to (Array2.dim1 eni_array) do
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for j_c=1 to (Array2.dim2 eni_array) do
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let value = eni_array.{(i_c-1),(j_c-1)} in
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if (value <> 0.) then
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Printf.fprintf oc " %5d %5d%20.15f\n" i_c j_c value;
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done;
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done;
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Printf.printf "In: %d Out:%d\n" !inn !out ;
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close_out oc
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