QCaml/ao/lib/basis.ml

type t =
  { ao_basis : Basis_poly.t  ;
    cartesian : bool
  }

type ao = Ao_dim.t

open Linear_algebra
open Common



let not_implemented () =
  Util.not_implemented "Only Gaussian is implemented"


let of_nuclei_and_basis_string ?(kind=`Gaussian) ?operators ?(cartesian=false)
    ~nuclei filename =
  match kind with
  | `Gaussian ->
      let basis =
        Gaussian.Basis.of_nuclei_and_basis_string ~nuclei filename
      in
      let ao_basis =
        Basis_poly.Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
      in
      { ao_basis ; cartesian }
  | _ -> not_implemented ()


let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
    ~nuclei filename =
  match kind with
  | `Gaussian ->
      let basis =
        Gaussian.Basis.of_nuclei_and_basis_filename  ~nuclei filename
      in
      let ao_basis =
        Basis_poly.Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
      in
      { ao_basis ; cartesian }
  | _ -> not_implemented ()




let ao_basis t = t.ao_basis

let size t =
  match t.ao_basis with
  | Basis_poly.Gaussian b -> Basis_gaussian.size b
  | _ -> not_implemented ()

let overlap t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.overlap b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel

let multipole t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b ->
        let m = Basis_gaussian.multipole b in
        fun s ->
          Gaussian_integrals.Multipole.matrix m s
          |> Matrix.relabel
    | _ -> not_implemented ()
  end

let ortho t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.ortho b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel

let eN_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.eN_ints b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel

let kin_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.kin_ints b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel

let ee_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.ee_ints b
    | _ -> not_implemented ()
  end
  |> Four_idx_storage.relabel

let ee_lr_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.ee_lr_ints b
    | _ -> not_implemented ()
  end
  |> Four_idx_storage.relabel

let f12_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.f12_ints b
    | _ -> not_implemented ()
  end
  |> Four_idx_storage.relabel

let f12_over_r12_ints t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.f12_over_r12_ints b
    | _ -> not_implemented ()
  end
  |> Four_idx_storage.relabel

let cartesian t = t.cartesian


let values t point =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.values b point
    | _ -> not_implemented ()
  end
  |> Vector.relabel


(*
let of_trexio f =

  match Trexio.read_basis_type f with
  | "G"
  | "Gaussian"
  | "gaussian" ->
      let basis =
        Gaussian.Basis.of_trexio f
      in
      let ao_basis =
        Basis_poly.Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
      in
      { ao_basis ; cartesian }
  | _ -> not_implemented ()



let to_trexio f t =

  match t.ao_basis with
  | Basis_poly.Gaussian b -> Gaussian.Basis.to_trexio f (Basis_gaussian.basis b))
  | _ -> not_implemented ()

*)



let pp ppf t =
  begin
    match t.ao_basis with
    | Basis_poly.Gaussian b -> Basis_gaussian.pp ppf b
    | _ -> not_implemented ()
  end