QCaml/ao/lib/basis.ml

open Linear_algebra
    
type basis =
  | Unknown
  | Gaussian of Basis_gaussian.t

type t =
  { ao_basis : basis  ;
    cartesian : bool
  }

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 = 
        Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
      in
      { ao_basis ; cartesian }
  | _ -> failwith "of_nuclei_and_basis_filename needs to be called with `Gaussian"

let not_implemented () =
  failwith "Not implemented"
  
let ao_basis t = t.ao_basis
                    
let size t = 
  match t.ao_basis with
  | Gaussian b -> Basis_gaussian.size b
  | _ -> not_implemented ()

let overlap t =
  begin
    match t.ao_basis with
    | Gaussian b -> Basis_gaussian.overlap b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel
       
let multipole t =
  begin
    match t.ao_basis with
    | Gaussian b -> Basis_gaussian.multipole b
    | _ -> not_implemented ()
  end
  |> Array.map Matrix.relabel
       
let ortho t =
  begin
    match t.ao_basis with
    | Gaussian b -> Basis_gaussian.ortho b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel
       
let eN_ints t =
  begin
    match t.ao_basis with
    | Gaussian b -> Basis_gaussian.eN_ints b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel
       
let kin_ints t =
  begin
    match t.ao_basis with
    | Gaussian b -> Basis_gaussian.kin_ints b
    | _ -> not_implemented ()
  end
  |> Matrix.relabel
       
let ee_ints t =
  begin
    match t.ao_basis with
    | 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
    | 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
    | 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
    | 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
    | Gaussian b -> Basis_gaussian.values b point
    | _ -> not_implemented ()
  end
  |> Vector.relabel