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Better error message
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@ -169,7 +169,11 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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)
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in
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let result =
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let m_H_aux, m_F_aux = make_h_and_f [(Stream.next out_dets_stream)] in
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let x =
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try [ Stream.next out_dets_stream ]
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with Stream.Failure -> failwith "Auxiliary basis set does not produce any excited determinant"
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in
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let m_H_aux, m_F_aux = make_h_and_f x in
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let m_HF =
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gemm m_H_aux m_F_aux ~transb:`T
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in
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@ -193,7 +197,7 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
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Parallel.broadcast (lazy result)
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in
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Printf.printf "Done\n%!";
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if Parallel.master then Printf.printf "Done\n%!";
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Matrix.dense_of_mat m_HF
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