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Better error message

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Anthony Scemama 2019-04-05 18:05:56 +02:00
parent 76627c5e95
commit 81edd8966d
1 changed files with 6 additions and 2 deletions
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CI/F12CI.ml
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@ -169,7 +169,11 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
) )
in in
let result = 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 = let m_HF =
gemm m_H_aux m_F_aux ~transb:`T gemm m_H_aux m_F_aux ~transb:`T
in in
@ -193,7 +197,7 @@ let dressing_vector ~frozen_core aux_basis f12_amplitudes ci =
Parallel.broadcast (lazy result) Parallel.broadcast (lazy result)
in in
Printf.printf "Done\n%!"; if Parallel.master then Printf.printf "Done\n%!";
Matrix.dense_of_mat m_HF Matrix.dense_of_mat m_HF