QCaml/Basis/Basis.ml

type t

let of_nuclei_and_general_basis n b =
  Array.map (fun (e, center) ->
    List.assoc e b
    |> Array.map (fun (totAngMom, shell) ->
      let expo = Array.map (fun General_basis.{exponent ; coefficient} ->
        exponent) shell
      and coef = Array.map (fun General_basis.{exponent ; coefficient} ->
        coefficient) shell
      in
      Contracted_shell.create ~expo ~coef ~totAngMom ~center)
  ) n


let to_string b =
  Array.map (fun i -> Contracted_shell.to_string i) b
  |> Array.to_list
  |> String.concat "\n"