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Update create_ezfio_fom_xyz to add basis set name
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@ -88,6 +88,7 @@ let run ?o b c m xyz_file =
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let long_basis = Long_basis.of_basis basis in
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let ao_num = List.length long_basis in
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Ezfio.set_ao_basis_ao_num ao_num;
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Ezfio.set_ao_basis_ao_basis b;
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let ao_prim_num = List.map long_basis ~f:(fun (_,g,_) -> List.length g.Gto.lc)
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and ao_nucl = List.map long_basis ~f:(fun (_,_,n) -> Atom_number.to_int n)
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and ao_power=
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