mirror of https://gitlab.com/scemama/QCaml.git
90 lines
2.7 KiB
OCaml
90 lines
2.7 KiB
OCaml
(** Atomic shell pair couple *)
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open Common
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(** Type *)
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type t =
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{
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contracted_shell_pair_couples : Contracted_shell_pair_couple.t list ;
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atomic_shell_pair_p: Atomic_shell_pair.t ;
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atomic_shell_pair_q: Atomic_shell_pair.t ;
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atomic_shell_a : Atomic_shell.t ;
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atomic_shell_b : Atomic_shell.t ;
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atomic_shell_c : Atomic_shell.t ;
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atomic_shell_d : Atomic_shell.t ;
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ang_mom : Angular_momentum.t ;
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}
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module Am = Angular_momentum
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module Co = Coordinate
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module As = Atomic_shell
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module Asp = Atomic_shell_pair
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module Cspc = Contracted_shell_pair_couple
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(** Access *)
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let contracted_shell_pair_couples t = t.contracted_shell_pair_couples
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let monocentric t =
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Asp.monocentric t.atomic_shell_pair_p && Asp.monocentric t.atomic_shell_pair_q &&
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As.center (Asp.atomic_shell_a t.atomic_shell_pair_p) = As.center (Asp.atomic_shell_a t.atomic_shell_pair_q)
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let ang_mom t = t.ang_mom
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let atomic_shell_pair_p t = t.atomic_shell_pair_p
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let atomic_shell_pair_q t = t.atomic_shell_pair_q
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let atomic_shell_a t = t.atomic_shell_a
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let atomic_shell_b t = t.atomic_shell_b
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let atomic_shell_c t = t.atomic_shell_c
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let atomic_shell_d t = t.atomic_shell_d
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let zkey_array t =
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match t.contracted_shell_pair_couples with
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| f::_ -> Cspc.zkey_array f
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| _ -> invalid_arg "AtomicShellPairCouple.zkey_array"
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let norm_scales t =
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match t.contracted_shell_pair_couples with
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| f::_ -> Cspc.norm_scales f
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| _ -> invalid_arg "AtomicShellPairCouple.norm_scales"
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(** Creation *)
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let make ?(cutoff=Constants.epsilon) atomic_shell_pair_p atomic_shell_pair_q =
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let ang_mom =
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Am.(Asp.ang_mom atomic_shell_pair_p + Asp.ang_mom atomic_shell_pair_q)
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in
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let atomic_shell_a = Asp.atomic_shell_a atomic_shell_pair_p
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and atomic_shell_b = Asp.atomic_shell_b atomic_shell_pair_p
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and atomic_shell_c = Asp.atomic_shell_a atomic_shell_pair_q
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and atomic_shell_d = Asp.atomic_shell_b atomic_shell_pair_q
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in
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let contracted_shell_pair_couples =
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List.concat_map (fun ap_ab ->
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List.map (fun ap_cd ->
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Cspc.make ~cutoff ap_ab ap_cd
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) (Asp.contracted_shell_pairs atomic_shell_pair_q)
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) (Asp.contracted_shell_pairs atomic_shell_pair_p)
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|> Util.list_some
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in
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match contracted_shell_pair_couples with
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| [] -> None
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| _ -> Some { atomic_shell_pair_p ; atomic_shell_pair_q ; ang_mom ;
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atomic_shell_a ; atomic_shell_b ; atomic_shell_c ; atomic_shell_d ;
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contracted_shell_pair_couples ;
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}
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(** Printers *)
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let pp ppf t =
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Format.fprintf ppf "[(%d,%d),(%d,%d)]"
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(Atomic_shell.index t.atomic_shell_a)
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(Atomic_shell.index t.atomic_shell_b)
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(Atomic_shell.index t.atomic_shell_c)
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(Atomic_shell.index t.atomic_shell_d)
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