Greetings @crawdad, @sherrill, @deprince, @bozkaya,
I understand this forum category is to replace the mailing list and that all developers should “watch” it (dropdown next to “+ New Topic”).
In the course of driver renovations in the wavefunction_pass branch, I realized the extent of the problem of overlapping capabilities (e.g., TDC does ccsd, AEP does ccsd, UB does ccsd) and the contrived means by which they are accessed when not default (e.g., ccsd2, ri-ccsd, _ccsd). Also, there were variations in how conventional vs. density-fitted vs. Cholesky decomposed calculations were being accessed that could use smoothing over. Therefore, I have introduced “managed methods”, which you should read about
http://psicode.org/psi4manual/master/proc_py.html#managed-methods once they’ve built tomorrow (if the group fileserver is up to it; otherwise, https://github.com/psi4/psi4/commit/5450afa54b4f5861c0470c440bc85935145a0d2f for text and http://psicode.org/psi4manual/master/sowreap.html#id1 for table).
As authors of the managed methods, I need your answers to a few things (or we can discuss them Wednesday, just don’t go and start fixing things up in (either) master, as wavefunction_pass branch is where changes are at present.
- @bozkaya Should your non-OO code be able to take RKS/UKS references?
- everyone, that table in the docs above, look over your part (the blank (unavailable) vs. Y/D (available) marks and see if anything is inaccurate.
- everyone, be prepared to debate any changes to D (default) marks in that table.
- everyone, please certify to me whether your code is symmetry enabled or symmetry-tolerant (latter needs switching to c1 before running module and restoring symmetry after). I think it’s
- detci and ccenergy (& co.): symmetry enabled
- fnocc: symmetry tolerant (but run_fnocc seems to be using symmetry)
- occ: symmetry enabled while fnocc symmetry tolerant?
ccsdlreally belong in the energy() list as separate methods when they’re just running the lambda eqs after a normal method? are they ammenable to CD?
@crawdad I’d like to rename
CONVfor consistency with
MP2_TYPEthat has had
DFvalues for a while.
- @bozkaya should ROHF DF MP2 gradients be there? get an error
@bozkaya I had to add
psi4.set_local_option('DFOCC', 'CC_LAMBDA', 'TRUE’) to df-ccd gradient, as it seemed to need it
@deprince I don’t think you’re ever computing
cidmethod. There’s nothing to distinguish it from
- @deprince need symmetry c1 handling for run_cepa?
- doing DF <=MP2 and CONV >MP2. are these the proper defaults for calc type
- @crawdad should ‘ccsd’ be in this list? https://github.com/psi4/psi4/blob/wavefunction_pass/lib/python/proc.py#L1836
Perusing the changes to the test cases https://github.com/psi4/psi4/commit/34054833235bd49d9f4b9f4d3917099805923ef9 may help to see the practice of using the new scheme.