MP2 cleaned up #186
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MP2 cleaned up #186
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The old PQ has a bunch of merge conflicts with MERZ/master. I fixed them locally but didn't see the updates on the remote end. So please switch to this one. I'm sorry for any inconvenience.
On ICER HPCC, I did:
module purgemodule load GCC/9.3.0 CUDA/11.0.207./configure --serial --cuda --arch volta gnu
updates on 04/28/2021:
To turn on the frozen core mode, please use the keyword
FROZENC. For instance:MP2 FROZENC BASIS=6-31G* cutoff=1.0e-9 denserms=1.0e-8 ncyc=1000 zmake ENERGY