diff --git a/CI/F12CI.ml b/CI/F12CI.ml index 69384ee..f76f8d2 100644 --- a/CI/F12CI.ml +++ b/CI/F12CI.ml @@ -169,7 +169,11 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci = ) in let result = - let m_H_aux, m_F_aux = make_h_and_f [(Stream.next out_dets_stream)] in + let x = + try [ Stream.next out_dets_stream ] + with Stream.Failure -> failwith "Auxiliary basis set does not produce any excited determinant" + in + let m_H_aux, m_F_aux = make_h_and_f x in let m_HF = gemm m_H_aux m_F_aux ~transb:`T in @@ -193,7 +197,7 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci = Parallel.broadcast (lazy result) in - Printf.printf "Done\n%!"; + if Parallel.master then Printf.printf "Done\n%!"; Matrix.dense_of_mat m_HF