mirror of https://gitlab.com/scemama/QCaml.git
75 lines
1.8 KiB
OCaml
75 lines
1.8 KiB
OCaml
type t =
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{
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size : int;
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contracted_shells : ContractedShell.t array;
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}
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module Cs = ContractedShell
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module Gb = GeneralBasis
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module Ps = PrimitiveShell
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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 lc =
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Array.map (fun Gb.{exponent ; coefficient} ->
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coefficient, Ps.make totAngMom center exponent) shell
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in
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Cs.make lc)
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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) <- Cs.with_index x (
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Cs.index result.(i-1) +
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Cs.size_of_shell 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 + Cs.size_of_shell 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 p -> Format.(fprintf str_formatter "%a" Cs.pp p;
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flush_str_formatter ())) 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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GeneralBasis.read filename
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in
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of_nuclei_and_general_basis nuclei general_basis
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