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97 lines
3.6 KiB
OCaml
97 lines
3.6 KiB
OCaml
(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Type][Type:2]] *)
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open Common
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type t =
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{
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contracted_shell_pairs : Contracted_shell_pair.t list;
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atomic_shell_a : Atomic_shell.t;
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atomic_shell_b : Atomic_shell.t;
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}
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module Am = Angular_momentum
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module As = Atomic_shell
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module Co = Coordinate
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module Cs = Contracted_shell
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module Csp = Contracted_shell_pair
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(* Type:2 ends here *)
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(* | ~atomic_shell_a~ | Returns the first ~Atomic_shell.t~ which was used to build the atomic shell pair. |
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* | ~atomic_shell_b~ | Returns the second ~Atomic_shell.t~ which was used to build the atomic shell pair. |
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* | ~contracted_shell_pairs~ | Returns an array of ~ContractedShellPair.t~, containing all the pairs of contracted functions used to build the atomic shell pair. |
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* | ~norm_scales~ | norm_coef.(i) / norm_coef.(0) |
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* | ~ang_mom~ | Total angular Momentum |
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* | ~monocentric~ | If true, the two atomic shells have the same center. |
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* | ~a_minus_b~ | Returns $A-B$ |
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* | ~a_minus_b_sq~ | Returns $\vert A-B \vert^2$ | *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Access][Access:2]] *)
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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 =
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Csp.monocentric @@ List.hd x.contracted_shell_pairs
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let a_minus_b x =
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Csp.a_minus_b @@ List.hd x.contracted_shell_pairs
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let a_minus_b_sq x =
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Csp.a_minus_b_sq @@ List.hd x.contracted_shell_pairs
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let ang_mom x =
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Csp.ang_mom @@ List.hd x.contracted_shell_pairs
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let norm_scales x =
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Csp.norm_scales @@ List.hd x.contracted_shell_pairs
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(* Access:2 ends here *)
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(* Creates all possible atomic shell pairs from an array of atomic shells.
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* If an atomic shell pair is not significant, sets the value to ~None~. *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Creation][Creation:3]] *)
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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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|> Util.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 of_atomic_shell_array ?(cutoff=Constants.epsilon) basis =
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Array.mapi (fun i shell_a ->
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Array.map (fun 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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(* Creation:3 ends here *)
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(* [[file:~/QCaml/gaussian/atomic_shell_pair.org::*Printers][Printers:2]] *)
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let pp ppf s =
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let open Format in
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fprintf ppf "@[%a@ %a@]"
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Atomic_shell.pp s.atomic_shell_a
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Atomic_shell.pp s.atomic_shell_b
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(* Printers:2 ends here *)
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