mirror of https://gitlab.com/scemama/QCaml.git
66 lines
1.7 KiB
OCaml
66 lines
1.7 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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let result =
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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 ~indice:0)
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) n
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|> Array.to_list
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|> Array.concat
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in
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Array.iteri (fun i x ->
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if (i > 0) then
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result.(i) <- {x with Contracted_shell.indice= (
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result.(i-1).Contracted_shell.indice + (Array.length result.(i-1).Contracted_shell.powers)) }
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) result ;
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result
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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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let file : string option ref = ref None
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let set_file f =
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file := Some f
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let general_basis = lazy(
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match !file with
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| None -> failwith "basis set file not defined"
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| Some filename -> Gamess_reader.read ~filename
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)
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let basis = lazy (
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of_nuclei_and_general_basis
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(Lazy.force Nuclei.nuclei) (Lazy.force general_basis)
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)
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