qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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Intel MKL ERROR when starting construction of dimer Hamiltonian using ASD method #226

Closed WANGBO428 closed 3 years ago

WANGBO428 commented 3 years ago

Dear developers, When I use ASD method to calculate model Hamiltonians, the following error message appears, “Intel MKL ERROR: Parameter 9 was incorrect on entry to cblas_dgemm. Intel MKL ERROR: Parameter 5 was incorrect on entry to DSYEV. ERROR: EXCEPTION RAISED: dsyev/pdsyevd failed in Matrix”.

The input file and output file are as follows 1.json.txt 1.out.txt

The strange thing is that I ran the calculation example (benzene_sto3g_asd-ras_stack.json) in the bagel package on the server without any problems.

I don't know the cause of the problem,I sincerely ask for your help. Thank you!