Error in dmrginit.py with high symmetry

qcscine / qcmaquis

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

BSD 3-Clause "New" or "Revised" License

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Error in dmrginit.py with high symmetry #29

Open i-gianni opened 3 months ago

i-gianni commented 3 months ago

Dear developers,

As the title suggests. When I try to use the dmrginit.py tool on a molecule with a high degree of symmetry (D2h) an error occurs right at the end of the execution. Specifically, the det2mps_su2u1pg executable crashes. Are you aware of this problem or do you thinks this might be a problem in my input? Thanks in advance for any answer. Best,

Ivan Giannì

weymutht commented 3 months ago

Could you maybe share your exact input and also the error message which you got?

i-gianni commented 2 months ago

debug_det2mps.zip Yes, here attached is a zipped directory with the Input File, the FCIDUMP file, the resulting files from the command dmrginit.py <input file> and the log of the command. The error seems a simple traceback. The input is a Naftalene molecule, that is D2h simmetry group

kszenes commented 2 months ago

Hi Ivan,

These are legacy scripts that we have not used in a while. I can look into resolving this issue, but it will take a bit longer to debug.

Thank you for your patience, Kalman