QCaml/Basis/Basis.ml

type t

(** Returns an array of the basis set per atom *)
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 =
  let line ="
-----------------------------------------------------------------------
" in 
  "
                          Atomic Basis set
                          ----------------

-----------------------------------------------------------------------
Angular     Coordinates (Bohr)           Exponents       Coefficients
Momentum  X         Y          Z
-----------------------------------------------------------------------
"
  ^( Array.mapi (fun atom_id basis ->
      Array.map (fun i -> 
          Contracted_shell.to_string i) basis
      |> Array.to_list
      |> String.concat line
    ) b
    |> Array.to_list
    |> String.concat line)
    ^ line