Dryrun with estimation of memory need for calculation

Is it possible to make a sort dryrun of the input file to get an estimate of the memory needed for a full memory run without the use of DiskDFJK and Disk-DF for instance


No such capability at present. Anticipated memory usage is printed in MEM_DF, so about the only thing a dryrun would do differently is stop after memory estimate. Is that useful?

There is such a capability planned for SAPT. But even there, the JK object is allowed to init.

Not really, that is what I do already…

A rule of thumb for required memory would be ‘nbf *nbf *naux/0.8’. It isn’t really possible to get an accurate measure without a fair amount of computing.

You can toy with the DFHelper object itself, but computing the initialization step to get a memory bound will take 10-15% of a full run. It is possible to reduce that, but not technology we built out for: https://github.com/psi4/psi4/blob/master/tests/python/3-index-transforms/input.py