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Introduced ShellPairCouples in ERI
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Basis/ERI.ml
53
Basis/ERI.ml
@ -12,6 +12,7 @@ module Asp = AtomicShellPair
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module Bs = Basis
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module Cs = ContractedShell
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module Csp = ContractedShellPair
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module Cspc = ContractedShellPairCouple
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module Fis = FourIdxStorage
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@ -23,6 +24,7 @@ let set_phys = Fis.set_phys
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let to_file = Fis.to_file
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let cutoff = integrals_cutoff
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(** (00|00)^m : Fundamental electron repulsion integral
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@ -56,9 +58,12 @@ let zero_m ~maxm ~expo_pq_inv ~norm_pq_sq =
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let class_of_contracted_shell_pairs shell_p shell_q =
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let class_of_contracted_shell_pair_couple shell_pair_couple =
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let shell_p = Cspc.shell_pair_p shell_pair_couple
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and shell_q = Cspc.shell_pair_q shell_pair_couple
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in
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if Array.length (Csp.shell_pairs shell_p) + (Array.length (Csp.shell_pairs shell_q)) < 4 then
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TwoElectronRR.contracted_class_shell_pairs ~zero_m shell_p shell_q
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TwoElectronRR.contracted_class_shell_pair_couple ~zero_m shell_pair_couple
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else
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TwoElectronRRVectorized.contracted_class_shell_pairs ~zero_m shell_p shell_q
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@ -67,6 +72,19 @@ let class_of_contracted_shell_pairs shell_p shell_q =
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let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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List.map (fun pair ->
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match Cspc.make ~cutoff pair pair with
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| Some cspc ->
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let cls = class_of_contracted_shell_pair_couple cspc in
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(pair, Zmap.fold (fun key value accu -> max (abs_float value) accu) cls 0. )
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| None -> (pair, -1.)
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) shell_pairs
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|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
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|> List.map fst
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(* TODO
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let filter_contracted_shell_pair_couples ?(cutoff=integrals_cutoff) shell_pair_couples =
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List.map (fun pair ->
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let cls =
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class_of_contracted_shell_pairs pair pair
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@ -76,10 +94,10 @@ let filter_contracted_shell_pairs ?(cutoff=integrals_cutoff) shell_pairs =
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|> List.filter (fun (_, schwartz_p_max) -> schwartz_p_max >= cutoff)
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|> List.map fst
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*)
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let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
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let store_class ?(cutoff=integrals_cutoff) data contracted_shell_pair_couple cls =
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let to_powers x =
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let open Zkey in
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match to_powers x with
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@ -87,6 +105,10 @@ let store_class ?(cutoff=integrals_cutoff) data cls shell_p shell_q =
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| _ -> assert false
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in
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let shell_p = Cspc.shell_pair_p contracted_shell_pair_couple
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and shell_q = Cspc.shell_pair_q contracted_shell_pair_couple
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in
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Array.iteri (fun i_c powers_i ->
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let i_c = Cs.index (Csp.shell_a shell_p) + i_c + 1 in
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let xi = to_powers powers_i in
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@ -129,7 +151,7 @@ let of_basis basis =
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let shell_pairs =
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Csp.of_contracted_shell_array shell
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|> filter_contracted_shell_pairs ~cutoff:integrals_cutoff
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|> filter_contracted_shell_pairs ~cutoff
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in
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Printf.printf "%d significant shell pairs computed in %f seconds\n"
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@ -156,19 +178,18 @@ let of_basis basis =
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Cs.index (Csp.shell_a shell_p) then
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raise Exit
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in
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let sq =
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Csp.shell_pairs shell_q
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let sq = Csp.shell_pairs shell_q in
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let cspc =
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if Array.length sp < Array.length sq then
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Cspc.make ~cutoff shell_p shell_q
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else
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Cspc.make ~cutoff shell_q shell_p
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in
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let f p q =
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let cls = class_of_contracted_shell_pairs p q in
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store_class ~cutoff:integrals_cutoff eri_array cls p q
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in
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if Array.length sp > Array.length sq then
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f shell_q shell_p
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else
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f shell_p shell_q
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match cspc with
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| Some cspc -> let cls = class_of_contracted_shell_pair_couple cspc in
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store_class ~cutoff eri_array cspc cls
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| None -> ()
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) shell_pairs
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with Exit -> ()
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) shell_pairs ;
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@ -10,8 +10,8 @@ val filter_atomic_shell_pairs : ?cutoff:float -> AtomicShellPair.t list -> Atomi
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val filter_contracted_shell_pairs : ?cutoff:float -> ContractedShellPair.t list -> ContractedShellPair.t list
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(** Uses Schwartz screening on contracted shell pairs. *)
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val class_of_contracted_shell_pairs : ContractedShellPair.t -> ContractedShellPair.t -> float Zmap.t
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(** Computes all the ERI of the class built from th combination of two contracted shell pairs. *)
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val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float Zmap.t
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(** Computes all the ERI of the class built from a couple of contracted shell pairs. *)
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val get_chem : t -> int -> int -> int -> int -> float
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@ -14,7 +14,6 @@ module Ps = PrimitiveShell
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let cutoff = Constants.integrals_cutoff
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let cutoff2 = cutoff *. cutoff
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let empty = Zmap.create 0
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exception NullQuartet
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@ -278,11 +277,7 @@ let rec hvrr_two_e
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let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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match Cspc.make ~cutoff shell_p shell_q with
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| None -> empty
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| Some shell_pair_couple ->
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let contracted_class_shell_pair_couple ~zero_m shell_pair_couple : float Zmap.t =
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let maxm = Am.to_int (Cspc.ang_mom shell_pair_couple) in
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@ -299,6 +294,10 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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(* Compute all integrals in the shell for each pair of significant shell pairs *)
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let shell_p = Cspc.shell_pair_p shell_pair_couple
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and shell_q = Cspc.shell_pair_q shell_pair_couple
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in
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let center_ab = Csp.a_minus_b shell_p
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and center_cd = Csp.a_minus_b shell_q
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in
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@ -357,32 +356,6 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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raise NullQuartet
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end;
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(* Schwartz screening *)
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(*
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if (maxm > 8) then
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(
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let schwartz_p =
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let key =
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Zkey.of_powers_twelve angMom_a angMom_b angMom_a angMom_b
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in
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match schwartz_p with
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| None -> 1.
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| Some schwartz_p -> Zmap.find schwartz_p key
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in
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if schwartz_p < cutoff then raise NullQuartet;
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let schwartz_q =
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let key =
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Zkey.of_powers_twelve angMom_c angMom_d angMom_c angMom_d
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in
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match schwartz_q with
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| None -> 1.
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| Some schwartz_q -> Zmap.find schwartz_q key
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in
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if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
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);
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*)
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let norm = norm_scales.(i) in
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let coef_prod = coef_prod *. norm in
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@ -415,11 +388,7 @@ let contracted_class_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q
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let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p shell_q : float Zmap.t =
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match Aspc.make shell_p shell_q with
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| None -> empty
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| Some atomic_shell_pair_couple ->
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let contracted_class_atomic_shell_pair_couple ~zero_m atomic_shell_pair_couple : float Zmap.t =
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let maxm = Am.to_int (Aspc.ang_mom atomic_shell_pair_couple) in
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@ -434,6 +403,10 @@ let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p
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Aspc.monocentric atomic_shell_pair_couple
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in
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let shell_p = Aspc.atomic_shell_pair_p atomic_shell_pair_couple
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and shell_q = Aspc.atomic_shell_pair_q atomic_shell_pair_couple
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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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let center_ab = Asp.a_minus_b shell_p
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@ -495,32 +468,6 @@ let contracted_class_atomic_shell_pairs ~zero_m ?schwartz_p ?schwartz_q shell_p
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raise NullQuartet
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end;
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(* Schwartz screening *)
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(*
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if (maxm > 8) then
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(
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let schwartz_p =
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let key =
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Zkey.of_powers_twelve angMom_a angMom_b angMom_a angMom_b
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in
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match schwartz_p with
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| None -> 1.
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| Some schwartz_p -> Zmap.find schwartz_p key
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in
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if schwartz_p < cutoff then raise NullQuartet;
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let schwartz_q =
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let key =
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Zkey.of_powers_twelve angMom_c angMom_d angMom_c angMom_d
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in
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match schwartz_q with
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| None -> 1.
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| Some schwartz_q -> Zmap.find schwartz_q key
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in
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if schwartz_p *. schwartz_q < cutoff2 then raise NullQuartet;
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);
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*)
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let norm = norm_scales.(i) in
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let coef_prod = coef_prod *. norm in
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