mirror of https://gitlab.com/scemama/QCaml.git
70 lines
1.8 KiB
OCaml
70 lines
1.8 KiB
OCaml
open Util
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open Constants
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exception Null_contribution
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type t =
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{
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contracted_shell_pairs : ContractedShellPair.t list;
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atomic_shell_a : AtomicShell.t;
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atomic_shell_b : AtomicShell.t;
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}
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module Am = AngularMomentum
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module As = AtomicShell
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module Co = Coordinate
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module Cs = ContractedShell
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module Csp = ContractedShellPair
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(** Creates an atomic shell pair : an array of pairs of contracted shells.
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*)
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let make ?(cutoff=Constants.epsilon) atomic_shell_a atomic_shell_b =
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let l_a = Array.to_list (As.contracted_shells atomic_shell_a)
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and l_b = Array.to_list (As.contracted_shells atomic_shell_b)
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in
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let contracted_shell_pairs =
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List.concat_map (fun s_a ->
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List.map (fun s_b ->
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if Cs.index s_b <= Cs.index s_a then
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Csp.make ~cutoff s_a s_b
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else
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None
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) l_b
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) l_a
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|> list_some
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in
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match contracted_shell_pairs with
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| [] -> None
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| _ -> Some { atomic_shell_a ; atomic_shell_b ; contracted_shell_pairs }
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let atomic_shell_a x = x.atomic_shell_a
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let atomic_shell_b x = x.atomic_shell_b
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let contracted_shell_pairs x = x.contracted_shell_pairs
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let monocentric x = Csp.monocentric @@ List.hd x.contracted_shell_pairs
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let a_minus_b x = Csp.a_minus_b @@ List.hd x.contracted_shell_pairs
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let a_minus_b_sq x = Csp.a_minus_b_sq @@ List.hd x.contracted_shell_pairs
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let ang_mom x = Csp.ang_mom @@ List.hd x.contracted_shell_pairs
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let norm_scales x = Csp.norm_scales @@ List.hd x.contracted_shell_pairs
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(** The array of all shell pairs with their correspondance in the list
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of contracted shells.
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*)
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let of_atomic_shell_array ?(cutoff=Constants.epsilon) basis =
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Array.mapi (fun i shell_a ->
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Array.mapi (fun j shell_b ->
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make ~cutoff shell_a shell_b)
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(Array.sub basis 0 (i+1))
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) basis
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