mirror of https://gitlab.com/scemama/QCaml.git
73 lines
2.4 KiB
OCaml
73 lines
2.4 KiB
OCaml
open Util
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type t =
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{
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contracted_shell_pair_couples : ContractedShellPairCouple.t list ;
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atomic_shell_pair_p: AtomicShellPair.t ;
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atomic_shell_pair_q: AtomicShellPair.t ;
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atomic_shell_a : AtomicShell.t ;
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atomic_shell_b : AtomicShell.t ;
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atomic_shell_c : AtomicShell.t ;
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atomic_shell_d : AtomicShell.t ;
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ang_mom : AngularMomentum.t ;
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}
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module Am = AngularMomentum
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module Co = Coordinate
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module As = AtomicShell
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module Asp = AtomicShellPair
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module Cspc = ContractedShellPairCouple
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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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ContractedShellPairCouple.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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|> 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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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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