mirror of https://gitlab.com/scemama/QCaml.git
41 lines
1.1 KiB
OCaml
41 lines
1.1 KiB
OCaml
type t = Contracted_shell.t array
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(** Returns an array of the basis set per atom *)
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let of_nuclei_and_general_basis n b =
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Array.map (fun (e, center) ->
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List.assoc e b
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|> Array.map (fun (totAngMom, shell) ->
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let expo = Array.map (fun General_basis.{exponent ; coefficient} ->
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exponent) shell
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and coef = Array.map (fun General_basis.{exponent ; coefficient} ->
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coefficient) shell
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in
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Contracted_shell.create ~expo ~coef ~totAngMom ~center)
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) n
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|> Array.to_list
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|> Array.concat
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let to_string b =
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let line ="
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-----------------------------------------------------------------------
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" in
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"
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Atomic Basis set
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----------------
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-----------------------------------------------------------------------
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Angular Coordinates (Bohr) Exponents Coefficients
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Momentum X Y Z
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-----------------------------------------------------------------------
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"
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^
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( Array.map (fun i ->
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Contracted_shell.to_string i) b
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|> Array.to_list
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|> String.concat line
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)
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^ line
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