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Print ao symmetries
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@ -142,6 +142,22 @@ end = struct
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;;
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let to_rst b =
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let print_sym =
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let l = List.init (Array.length b.ao_power) ~f:(
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fun i -> ( (i+1),b.ao_nucl.(i),b.ao_power.(i) ) ) in
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let rec do_work count = function
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| [] -> []
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| (i,n,x)::tail ->
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if (count < 2) then
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(Printf.sprintf " (%4d) %d:%-8s" i (Nucl_number.to_int n) (Symmetry.Xyz.to_string x))::
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(do_work (count+1) tail)
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else
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(Printf.sprintf " (%4d) %d:%-8s\n" i (Nucl_number.to_int n) (Symmetry.Xyz.to_string x))::
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(do_work 0 tail)
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in do_work 0 l
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|> String.concat
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in
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let short_basis = to_basis b in
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Printf.sprintf "
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Name of the AO basis ::
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@ -152,12 +168,16 @@ Basis set ::
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%s
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Symmetries ::
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%s
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" b.ao_basis
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(Basis.to_string short_basis
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|> String.split ~on:'\n'
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|> List.map ~f:(fun x-> " "^x)
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|> String.concat ~sep:"\n"
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)
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) print_sym
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|> Rst_string.of_string
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;;
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@ -131,4 +131,4 @@ test_bielec_intergals ();;
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test_electrons();
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*)
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test_fci();
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test_ao();
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