Closed vvp-nsk closed 3 weeks ago
An increase of PYSCF_MAX_MEMORY to a pretty large value does the trick, and everything starts working.
This is because we only allow incore PySCF integrals. I didn't automatically convert PySCF mean-fields with out-of-core integrals to ebcc
incore integrals, because if you can't store your mean-field on RAM then you have no chance with coupled cluster.
Having said that, I'll reopen this as a valid bug because there should be an actual warning or error message.
Hej!
Just caught a new problem:
%pip list | egrep "(pyscf|ebcc)" ebcc 1.4.3 pyscf 2.3.0
Problem size: ((49o, 549v), (49o, 549v)) Available RAM: 2TB
With best regards, Victor