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vrr0 OK
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75
Basis/ERI.ml
75
Basis/ERI.ml
@ -13,6 +13,7 @@ open Bigarray
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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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@ -72,7 +73,10 @@ let to_file ~filename basis =
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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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(*
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Shell_pair.create_array shell_a shell_b) (Array.sub basis 0 (i+1)) ) basis
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*)
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Shell_pair.create_array shell_a shell_b) (basis) ) basis
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in
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Printf.printf "%d shells\n" (Array.length basis);
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@ -117,20 +121,35 @@ let to_file ~filename basis =
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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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(*
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for j=0 to i do
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*)
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for j=0 to (Array.length basis) - 1 do
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(*
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let schwartz_p, schwartz_p_max = schwartz.(i).(j) in
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*)
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try
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(*
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if (schwartz_p_max < cutoff) then raise NullIntegral;
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*)
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let
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shell_p = shell_pairs.(i).(j)
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in
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(*
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for k=0 to i do
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for l=0 to k do
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*)
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for k=0 to (Array.length basis) - 1 do
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for l=0 to (Array.length basis) - 1 do
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(*
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let schwartz_q, schwartz_q_max = schwartz.(k).(l) in
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*)
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try
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(*
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if schwartz_p_max *. schwartz_q_max < cutoff2 then
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raise NullIntegral;
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*)
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let
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shell_q = shell_pairs.(k).(l)
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in
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@ -143,14 +162,26 @@ let to_file ~filename basis =
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let cls =
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if swap then
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if Array.length shell_p < 2 then
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(*
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contracted_class_shell_pairs ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
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*)
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contracted_class_shell_pairs shell_q shell_p
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else
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(*
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contracted_class_shell_pairs_vec ~schwartz_p:schwartz_q ~schwartz_q:schwartz_p shell_q shell_p
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*)
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contracted_class_shell_pairs_vec shell_q shell_p
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else
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if Array.length shell_q < 2 then
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(*
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contracted_class_shell_pairs ~schwartz_p ~schwartz_q shell_p shell_q
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*)
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contracted_class_shell_pairs shell_p shell_q
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else
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(*
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contracted_class_shell_pairs_vec ~schwartz_p ~schwartz_q shell_p shell_q
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*)
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contracted_class_shell_pairs_vec shell_p shell_q
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in
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(* Write the data in the output file *)
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@ -175,9 +206,18 @@ let to_file ~filename basis =
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let value =
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Zmap.find cls key
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in
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eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
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(*
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eri_array.{(j_c-1),(k_c-1),(i_c-1),(l_c-1)} <- value;
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eri_array.{(i_c-1),(l_c-1),(j_c-1),(k_c-1)} <- value;
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eri_array.{(j_c-1),(l_c-1),(i_c-1),(k_c-1)} <- value;
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eri_array.{(k_c-1),(i_c-1),(l_c-1),(j_c-1)} <- value;
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eri_array.{(k_c-1),(j_c-1),(l_c-1),(i_c-1)} <- value;
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eri_array.{(l_c-1),(i_c-1),(k_c-1),(j_c-1)} <- value;
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eri_array.{(l_c-1),(j_c-1),(k_c-1),(i_c-1)} <- value;
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*)
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if (abs_float value > cutoff) then
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(inn := !inn + 1;
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eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} <- value;
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)
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else
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out := !out + 1;
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@ -195,31 +235,16 @@ let to_file ~filename basis =
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Printf.printf "Computed %d non-zero ERIs in %f seconds\n" !inn (Unix.gettimeofday () -. t0);
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(* Print ERIs *)
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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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for k=0 to i do
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for l=0 to k do
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(* Write the data in the output file *)
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Array.iteri (fun i_c _ ->
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let i_c = basis.(i).Contracted_shell.indice + i_c + 1 in
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Array.iteri (fun j_c _ ->
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let j_c = basis.(j).Contracted_shell.indice + j_c + 1 in
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Array.iteri (fun k_c _ ->
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let k_c = basis.(k).Contracted_shell.indice + k_c + 1 in
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Array.iteri (fun l_c _ ->
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let l_c = basis.(l).Contracted_shell.indice + l_c + 1 in
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let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
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if (value <> 0.) then
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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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) basis.(l).Contracted_shell.powers
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) basis.(k).Contracted_shell.powers
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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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for i_c=1 to (Genarray.nth_dim eri_array 0) do
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for j_c=1 to (Genarray.nth_dim eri_array 2) do
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for k_c=1 to (Genarray.nth_dim eri_array 1) do
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for l_c=1 to (Genarray.nth_dim eri_array 3) do
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let value = eri_array.{(i_c-1),(k_c-1),(j_c-1),(l_c-1)} in
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if (abs_float value > cutoff) then
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Printf.fprintf oc " %5d %5d %5d %5d%20.15f\n" i_c k_c j_c l_c value;
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done;
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done;
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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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@ -2,7 +2,6 @@ open Util
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open Constants
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let cutoff2 = cutoff *. cutoff
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let debug = false
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exception NullQuartet
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@ -24,27 +23,10 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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let maxm = totAngMom_a + totAngMom_b + totAngMom_c + totAngMom_d in
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let empty = Array.make (maxm+1) 0.
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in
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if debug then begin
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Printf.printf "\n---- %d %d %d %d ----\n" totAngMom_a totAngMom_b totAngMom_c totAngMom_d;
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Printf.printf "%d %d %d\n" angMom_a.(0) angMom_a.(1) angMom_a.(2) ;
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Printf.printf "%d %d %d\n" angMom_b.(0) angMom_b.(1) angMom_b.(2) ;
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Printf.printf "%d %d %d\n" angMom_c.(0) angMom_c.(1) angMom_c.(2) ;
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Printf.printf "%d %d %d\n" angMom_d.(0) angMom_d.(1) angMom_d.(2) ;
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Printf.printf "%f %f %f %f\n%f %f %f\n%f %f %f\n%f %f %f\n" expo_b expo_d
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end
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expo_inv_p expo_inv_q
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(Coordinate.coord center_ab 0) (Coordinate.coord center_ab 1) (Coordinate.coord center_ab 2)
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(Coordinate.coord center_cd 0) (Coordinate.coord center_cd 1) (Coordinate.coord center_cd 2)
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(Coordinate.coord center_pq 0) (Coordinate.coord center_pq 1) (Coordinate.coord center_pq 2);
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(** Vertical recurrence relations *)
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let rec vrr0 angMom_a totAngMom_a =
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(* 1_137_164 *)
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if debug then
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begin
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let (x,y,z) = angMom_a in
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Printf.printf "vrr0: %d : %d %d %d\n" totAngMom_a x y z
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end;
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match totAngMom_a with
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| 0 -> (* 66_288 *) zero_m_array
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| _ ->
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@ -89,45 +71,30 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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and vrr angMom_a angMom_c totAngMom_a totAngMom_c =
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(* 11_580_843 *)
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if debug then
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begin
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let angMom_ax, angMom_ay, angMom_az = angMom_a in
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let angMom_cx, angMom_cy, angMom_cz = angMom_c in
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Printf.printf "vrr : %d %d : %d %d %d %d %d %d\n" totAngMom_a totAngMom_c
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angMom_ax angMom_ay angMom_az angMom_cx angMom_cy angMom_cz
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end;
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match (totAngMom_a, totAngMom_c) with
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| (i,0) -> (* 959_629 *) if (i>0) then vrr0 angMom_a totAngMom_a else zero_m_array
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| (i,0) -> (* 959_629 *) if (i>0) then vrr0 (angMom_a.(0),angMom_a.(1),angMom_a.(2)) totAngMom_a else zero_m_array
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| (_,_) ->
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(* 10_621_214 *) let maxsze = maxm+1 in
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let key = Zkey.of_int_tuple (Zkey.Six (angMom_a, angMom_c) ) in
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let key = Zkey.of_int_tuple (Zkey.Six
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((angMom_a.(0)+1, angMom_a.(1)+1, angMom_a.(2)+1),
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(angMom_c.(0)+1, angMom_c.(1)+1, angMom_c.(2)+1)) )
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in
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try Zmap.find map_2d key with
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| Not_found ->
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let result =
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let am, cm, cmm, axyz, cxyz, xyz =
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_cx, angMom_cy, angMom_cz = angMom_c in
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let cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in
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let xyz =
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match angMom_c with
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| (_,0,0) -> (* 321_984 *)
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(angMom_ax-1, angMom_ay, angMom_az),
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(angMom_cx-1, angMom_cy, angMom_cz),
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(angMom_cx-2, angMom_cy, angMom_cz),
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angMom_ax,angMom_cx, 0
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| (_,_,0) -> (* 612_002 *)
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(angMom_ax, angMom_ay-1, angMom_az),
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(angMom_cx, angMom_cy-1, angMom_cz),
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(angMom_cx, angMom_cy-2, angMom_cz),
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angMom_ay,angMom_cy, 1
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| _ -> (* 1_067_324 *)
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(angMom_ax, angMom_ay, angMom_az-1),
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(angMom_cx, angMom_cy, angMom_cz-1),
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(angMom_cx, angMom_cy, angMom_cz-2),
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angMom_az,angMom_cz, 2
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| [|_;0;0|] -> (* 321_984 *) 0
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| [|_;_;0|] -> (* 612_002 *) 1
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| _ -> (* 1_067_324 *) 2
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in
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if cxyz < 1 then empty else
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cm.(xyz) <- cm.(xyz) - 1;
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if cm.(xyz) < 0 then empty else
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let f1 =
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-. expo_d *. expo_inv_q *. (Coordinate.coord center_cd xyz)
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in
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@ -143,12 +110,14 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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(* 9_232_029 *) f1 *. v1.(m) -. (if m = maxm then 0. else f2 *. v1.(m+1)) )
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in
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let result =
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if cxyz < 2 then result else
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if cm.(xyz) < 1 then result else
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let f3 =
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(float_of_int (cxyz-1)) *. expo_inv_q *. 0.5
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(float_of_int cm.(xyz)) *. expo_inv_q *. 0.5
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in
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if (abs_float f3 < cutoff) && (abs_float (f3 *. expo_inv_q) < cutoff) then result else
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(
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let cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |] in
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cmm.(xyz) <- cmm.(xyz) - 2;
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let v3 =
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vrr angMom_a cmm totAngMom_a (totAngMom_c-2)
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in
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@ -157,9 +126,11 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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)
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in
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let result =
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if axyz < 1 || cxyz < 1 then result else
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let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
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am.(xyz) <- am.(xyz) - 1;
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if am.(xyz) lor cm.(xyz) < 0 then result else
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let f5 =
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(float_of_int axyz) *. expo_inv_p *. expo_inv_q *. 0.5
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(float_of_int angMom_a.(xyz)) *. expo_inv_p *. expo_inv_q *. 0.5
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in
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if (abs_float f5 < cutoff) then result else
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let v5 =
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@ -181,29 +152,13 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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totAngMom_a totAngMom_b totAngMom_c =
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(* 8_448_486 *)
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if debug then
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begin
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_bx, angMom_by, angMom_bz = angMom_b
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and angMom_cx, angMom_cy, angMom_cz = angMom_c in
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Printf.printf "hrr0: %d %d %d : %d %d %d %d %d %d %d %d %d\n"
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totAngMom_a totAngMom_b totAngMom_c
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angMom_ax angMom_ay angMom_az
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angMom_bx angMom_by angMom_bz
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angMom_cx angMom_cy angMom_cz
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end;
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match totAngMom_b with
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| 0 -> (* 0 *) (vrr angMom_a angMom_c totAngMom_a totAngMom_c).(0)
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| 1 ->
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let angMom_ax, angMom_ay, angMom_az = angMom_a in
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(* 5_045_008 *)
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let ap, xyz =
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match angMom_b with
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| (1,_,_) -> (angMom_ax+1,angMom_ay,angMom_az), 0
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| (_,1,_) -> (angMom_ax,angMom_ay+1,angMom_az), 1
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| (_,_,_) -> (angMom_ax,angMom_ay,angMom_az+1), 2
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in
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(* 5_045_008 *) let xyz = if angMom_b.(0) = 1 then 0 else if angMom_b.(1) = 1 then 1 else 2 in
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let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |] in
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ap.(xyz) <- ap.(xyz) + 1;
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let v1 =
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vrr ap angMom_c (totAngMom_a+1) totAngMom_c
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in
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@ -216,22 +171,17 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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in
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v1.(0) +. f2 *. v2.(0)
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| _ ->
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let angMom_ax, angMom_ay, angMom_az = angMom_a
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and angMom_bx, angMom_by, angMom_bz = angMom_b in
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(* 3_403_478 *)
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let bxyz, xyz =
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match angMom_b with
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| (1,_,_) -> angMom_bx, 0
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| (_,1,_) -> angMom_by, 1
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| (_,_,_) -> angMom_bz, 2
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(* 3_403_478 *) let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
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and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
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and xyz =
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match angMom_b with
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| [|_;0;0|] -> (* 677_315 *) 0
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| [|_;_;0|] -> (* 1_136_646 *) 1
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| _ -> (* 1_589_517 *) 2
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in
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if (bxyz < 1) then 0. else
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let ap, bm =
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match xyz with
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| 0 -> (angMom_ax+1,angMom_ay,angMom_az),(angMom_bx-1,angMom_by,angMom_bz)
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| 1 -> (angMom_ax,angMom_ay+1,angMom_az),(angMom_bx,angMom_by-1,angMom_bz)
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| _ -> (angMom_ax,angMom_ay,angMom_az+1),(angMom_bx,angMom_by,angMom_bz-1)
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in
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ap.(xyz) <- ap.(xyz) + 1;
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bm.(xyz) <- bm.(xyz) - 1;
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if (bm.(xyz) < 0) then 0. else
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let h1 =
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hrr0 ap bm angMom_c (totAngMom_a+1) (totAngMom_b-1) totAngMom_c
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in
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@ -248,19 +198,6 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d =
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(* 7_738_602 *)
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if debug then
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begin
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let angMom_ax, angMom_ay, angMom_az = angMom_a in
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let angMom_bx, angMom_by, angMom_bz = angMom_b in
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let angMom_cx, angMom_cy, angMom_cz = angMom_c in
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let angMom_dx, angMom_dy, angMom_dz = angMom_d in
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Printf.printf "hrr : %d %d %d %d : %d %d %d %d %d %d %d %d %d %d %d %d\n"
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totAngMom_a totAngMom_b totAngMom_c totAngMom_d
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angMom_ax angMom_ay angMom_az
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angMom_bx angMom_by angMom_bz
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angMom_cx angMom_cy angMom_cz
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angMom_dx angMom_dy angMom_dz
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end;
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match (totAngMom_b, totAngMom_d) with
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| (_,0) -> (* 3_608_781 *) if (totAngMom_b = 0) then
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@ -268,15 +205,16 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
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else
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hrr0 angMom_a angMom_b angMom_c totAngMom_a totAngMom_b totAngMom_c
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| (_,_) ->
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(* 4_130_325 *)
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let (angMom_cx, angMom_cy, angMom_cz) = angMom_c
|
||||
and (angMom_dx, angMom_dy, angMom_dz) = angMom_d in
|
||||
let cp, dm, xyz =
|
||||
(* 4_130_325 *) let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
|
||||
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
|
||||
and xyz =
|
||||
match angMom_d with
|
||||
| (_,0,0) -> (* 1_524_451 *) (angMom_cx+1, angMom_cy, angMom_cz), (angMom_dx-1, angMom_dy, angMom_dz), 0
|
||||
| (_,_,0) -> (* 1_302_937 *) (angMom_cx, angMom_cy+1, angMom_cz), (angMom_dx, angMom_dy-1, angMom_dz), 1
|
||||
| _ -> (* 1_302_937 *) (angMom_cx, angMom_cy, angMom_cz+1), (angMom_dx, angMom_dy, angMom_dz-1), 2
|
||||
| [|_;0;0|] -> (* 1_524_451 *) 0
|
||||
| [|_;_;0|] -> (* 1_302_937 *) 1
|
||||
| _ -> (* 1_302_937 *) 2
|
||||
in
|
||||
cp.(xyz) <- cp.(xyz) + 1;
|
||||
dm.(xyz) <- dm.(xyz) - 1;
|
||||
let h1 =
|
||||
hrr angMom_a angMom_b cp dm totAngMom_a totAngMom_b (totAngMom_c+1) (totAngMom_d-1)
|
||||
in
|
||||
@ -288,12 +226,7 @@ let hvrr_two_e (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
h1 +. f2 *. h2
|
||||
|
||||
in
|
||||
hrr
|
||||
(angMom_a.(0),angMom_a.(1),angMom_a.(2))
|
||||
(angMom_b.(0),angMom_b.(1),angMom_b.(2))
|
||||
(angMom_c.(0),angMom_c.(1),angMom_c.(2))
|
||||
(angMom_d.(0),angMom_d.(1),angMom_d.(2))
|
||||
totAngMom_a totAngMom_b totAngMom_c totAngMom_d
|
||||
hrr angMom_a angMom_b angMom_c angMom_d totAngMom_a totAngMom_b totAngMom_c totAngMom_d
|
||||
|
||||
|
||||
|
||||
|
||||
@ -53,10 +53,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
let am = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
||||
and amm = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
||||
and xyz =
|
||||
match (angMom_a.(0),angMom_a.(1),angMom_a.(2)) with
|
||||
| (0,0,_) -> 2
|
||||
| (0,_,_) -> 1
|
||||
| _ -> 0
|
||||
match angMom_a with
|
||||
| [|0;0;_|] -> 2
|
||||
| [|0;_;_|] -> 1
|
||||
| _ -> 0
|
||||
in
|
||||
am.(xyz) <- am.(xyz) - 1;
|
||||
amm.(xyz) <- amm.(xyz) - 2;
|
||||
@ -112,10 +112,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
and cm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
|
||||
and cmm = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
|
||||
and xyz =
|
||||
match (angMom_c.(0),angMom_c.(1),angMom_c.(2)) with
|
||||
| (0,0,_) -> 2
|
||||
| (0,_,_) -> 1
|
||||
| _ -> 0
|
||||
match angMom_c with
|
||||
| [|0;0;_|] -> 2
|
||||
| [|0;_;_|] -> 1
|
||||
| _ -> 0
|
||||
in
|
||||
am.(xyz) <- am.(xyz) - 1;
|
||||
cm.(xyz) <- cm.(xyz) - 1;
|
||||
@ -217,10 +217,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
let ap = [| angMom_a.(0) ; angMom_a.(1) ; angMom_a.(2) |]
|
||||
and bm = [| angMom_b.(0) ; angMom_b.(1) ; angMom_b.(2) |]
|
||||
and xyz =
|
||||
match (angMom_b.(0),angMom_b.(1),angMom_b.(2)) with
|
||||
| (0,0,_) -> 2
|
||||
| (0,_,_) -> 1
|
||||
| _ -> 0
|
||||
match angMom_b with
|
||||
| [|0;0;_|] -> 2
|
||||
| [|0;_;_|] -> 1
|
||||
| _ -> 0
|
||||
in
|
||||
ap.(xyz) <- ap.(xyz) + 1;
|
||||
bm.(xyz) <- bm.(xyz) - 1;
|
||||
@ -244,10 +244,10 @@ let hvrr_two_e_vector (angMom_a, angMom_b, angMom_c, angMom_d)
|
||||
let cp = [| angMom_c.(0) ; angMom_c.(1) ; angMom_c.(2) |]
|
||||
and dm = [| angMom_d.(0) ; angMom_d.(1) ; angMom_d.(2) |]
|
||||
and xyz =
|
||||
match (angMom_d.(0),angMom_d.(1),angMom_d.(2)) with
|
||||
| (0,0,_) -> 2
|
||||
| (0,_,_) -> 1
|
||||
| _ -> 0
|
||||
match angMom_d with
|
||||
| [|0;0;_|] -> 2
|
||||
| [|0;_;_|] -> 1
|
||||
| _ -> 0
|
||||
in
|
||||
cp.(xyz) <- cp.(xyz) + 1;
|
||||
dm.(xyz) <- dm.(xyz) - 1;
|
||||
|
||||
Loading…
Reference in New Issue
Block a user