open Util type t = { contracted_shell_pair_couples : ContractedShellPairCouple.t list ; atomic_shell_pair_p: AtomicShellPair.t ; atomic_shell_pair_q: AtomicShellPair.t ; atomic_shell_a : AtomicShell.t ; atomic_shell_b : AtomicShell.t ; atomic_shell_c : AtomicShell.t ; atomic_shell_d : AtomicShell.t ; ang_mom : AngularMomentum.t ; } module Am = AngularMomentum module Co = Coordinate module As = AtomicShell module Asp = AtomicShellPair module Cspc = ContractedShellPairCouple let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q = let ang_mom = Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q) in let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q in let contracted_shell_pair_couples = List.map (fun ap_ab -> List.map (fun ap_cd -> ContractedShellPairCouple.make ~cutoff ap_ab ap_cd ) (Asp.contracted_shell_pairs atomic_shell_pair_q) ) (Asp.contracted_shell_pairs atomic_shell_pair_p) |> List.concat |> list_some in match contracted_shell_pair_couples with | [] -> None | _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ; atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ; contracted_shell_pair_couples ; } let contracted_shell_pair_couples t = t.contracted_shell_pair_couples let monocentric t = Asp.monocentric t.atomic_shell_pair_p && Asp.monocentric t.atomic_shell_pair_q && As.center (Asp.atomic_shell_a t.atomic_shell_pair_p) = As.center (Asp.atomic_shell_a t.atomic_shell_pair_q) let ang_mom t = t.ang_mom let atomic_shell_pair_p t = t.atomic_shell_pair_p let atomic_shell_pair_q t = t.atomic_shell_pair_q let atomic_shell_a t = t.atomic_shell_a let atomic_shell_b t = t.atomic_shell_b let atomic_shell_c t = t.atomic_shell_c let atomic_shell_d t = t.atomic_shell_d let zkey_array t = match t.contracted_shell_pair_couples with | f::_ -> Cspc.zkey_array f | _ -> invalid_arg "AtomicShellPairCouple.zkey_array" let norm_scales t = match t.contracted_shell_pair_couples with | f::_ -> Cspc.norm_scales f | _ -> invalid_arg "AtomicShellPairCouple.norm_scales"