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118 lines
2.5 KiB
OCaml
118 lines
2.5 KiB
OCaml
open Linear_algebra
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type basis =
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| Unknown
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| Gaussian of Basis_gaussian.t
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type t =
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{ ao_basis : basis ;
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cartesian : bool
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}
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let of_nuclei_and_basis_filename ?(kind=`Gaussian) ?operators ?(cartesian=false)
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~nuclei filename =
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match kind with
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| `Gaussian ->
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let basis =
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Gaussian_basis.Basis.of_nuclei_and_basis_filename ~nuclei filename
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in
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let ao_basis =
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Gaussian (Basis_gaussian.make ~basis ?operators ~cartesian nuclei )
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in
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{ ao_basis ; cartesian }
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| _ -> failwith "of_nuclei_and_basis_filename needs to be called with `Gaussian"
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let not_implemented () =
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failwith "Not implemented"
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let ao_basis t = t.ao_basis
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let size t =
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.size b
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| _ -> not_implemented ()
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let overlap t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.overlap b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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let multipole t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.multipole b
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| _ -> not_implemented ()
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end
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|> Array.map Matrix.relabel
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let ortho t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.ortho b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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let eN_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.eN_ints b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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let kin_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.kin_ints b
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| _ -> not_implemented ()
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end
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|> Matrix.relabel
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let ee_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.ee_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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let ee_lr_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.ee_lr_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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let f12_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.f12_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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let f12_over_r12_ints t =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.f12_over_r12_ints b
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| _ -> not_implemented ()
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end
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|> Four_idx_storage.relabel
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let cartesian t = t.cartesian
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let values t point =
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begin
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match t.ao_basis with
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| Gaussian b -> Basis_gaussian.values b point
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| _ -> not_implemented ()
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end
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|> Vector.relabel
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