mirror of https://gitlab.com/scemama/QCaml.git
72 lines
1.9 KiB
OCaml
72 lines
1.9 KiB
OCaml
type t =
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{
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size : int;
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contracted_shells : Contracted_shell.t array;
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}
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let size b = b.size
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let contracted_shells b = b.contracted_shells
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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 ~index: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) <- Contracted_shell.with_index x (
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(Contracted_shell.index result.(i-1)) +
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(Array.length (Contracted_shell.powers result.(i-1))))
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) result ;
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let size =
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let n = ref 0 in
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for i=0 to (Array.length result) - 1 do
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n := !n + (Array.length (Contracted_shell.powers (result.(i))))
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done; !n
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in
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{ contracted_shells = result ; size }
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let to_string b =
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let b = b.contracted_shells in
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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 of_nuclei_and_basis_filename ~nuclei ~filename =
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let general_basis =
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Gamess_reader.read ~filename
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in
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of_nuclei_and_general_basis nuclei general_basis
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