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MatthewRHermes / mrh

MRH's research code
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Potential bug in LASSI rdm calculation #127

Closed JangidBhavnesh closed 3 days ago

JangidBhavnesh commented 4 days ago

I am doing LASSI-PDFT, for which I need RDMs from LASSI wavefunction. During that, I am getting this error. /home/jangidbhavnesh/bin/mrh/lib/lassi/rdm.c:214: LASSIRDMdputSD2: Assertion `sidx < SDsrc_size'

I am using commit 538e93a8cc7d8bc070057c0651427d7c3da89d45 Input file: https://github.com/MatthewRHermes/mrh/blob/master/examples/laspdft/c2h4n4_si_laspdft.py

MatthewRHermes commented 4 days ago

I'm not getting that error on that commit. Do you need to recompile the mrh C libraries?

JangidBhavnesh commented 4 days ago

Yes. It's working fine now.

I have updated the PySCF but didn't updated the mrh that's why I was facing this issue.

Thanks

JangidBhavnesh commented 4 days ago

This function /home/jangidbhavnesh/bin/mrh/lib/lassi/rdm.c:214: LASSIRDMdputSD2: Assertion `sidx < SDsrc_size' failed.

doesn't work if I have more than 32 threads.

JangidBhavnesh commented 3 days ago

It's working now.

Thanks.