conventional REMP2 and OREMP2 #2653

loriab · 2022-08-01T05:58:03Z

Description

REMP methods added to occ and attendant testing and routing.

This is PR 1/? in the mega-dfocc-remp series.

PR Background (not of general interest)

There was https://github.com/loriab/psi4/tree/dfocc2 by @bozkaya and @yavuzalagoz that added to dfocc (1) non-oo uhf ccsd-level E & G, (2) oo ccd-level E & G, and (3) fno everything. Then, there was #2354 that added remp2 E & G to occ and dfocc and made extensive improvements to dfocc in the matter of combined DIIS (vital for convergence) and int overflows. All based on pre-DIIS overhaul #2369 . To untangle this, I started from master, cherry-picked the dfocc2 commits, cherry-picked the #2354 commits, modernized the DIIS calls, then added the neglected stdsuite testing and attendant qcvar fixups for existing occ/dfocc methods and new methods remp2 and categories (1) and (2) from dfocc2 branch. That mega-changeset lives at #2633 for now. This PR breaks off the occ portion for review.

Todos

@behnle added REMP2 and OREMP2 hybrid perturbation theories (https://doi.org/10.1063/1.5086168) with conventional integrals added to occ module, as originally proposed in [Feature addition] Add the REMP and OO-REMP hybrid perturbation theories to OCC/DFOCC #2354
note that this uses a specialty QCEngine for reference values. stdsuite testing remp2, oo, dfcc MolSSI/QCEngine#375 It'll build by itself. I'll need to mint a QCEngine patch release before building conda packages with this PR in master.
docs-wise, I picked off a bit and included it in this PR. on the whole, let's defer docs edits until the dfocc PR
reworked the run_occ* driver functions a bit so that method defs are localized and there's less risk of missing an internal setting when adding new methods.
added stdsuite testing for new methods remp2 energy and oremp2 energy and gradient. added stdsuite testing for existing E & G for omp2, omp2.5, omp3, oremp2, olccd and filled in some gaps for ccsd, ccsd(t), a-ccsd(t). all conventional ints. fixed up some mis-set byproducts uncovered by stdsuite testing: OO ROHF was printing and setting wrong plain MP2 energies, OMP3 & OMP2.5 wasn't setting right Wfn.energy_, stop setting ROHF MP3 and MP2.5 out of caution.
tightened the min rms_mograd_convergence from 6.0 to 6.5 so that stdsuite (3 mol/basis sets) could reliably compute energies, gradients, and findif gradients to 1e-6.

Questions

sometimes the non-OO value (e.g., MP2, LCCD) is available as an early byproduct of the OO calc (e.g., OMP2, OLCCD). this wasn't the case with REMP, and some QCVariables that stored a purported non-OO REMP had to be removed. @behnle, please confirm that this sounds right.
@behnle, sorry for the long delay and scrambling of your PR. please feel free to comment and PR to this to modify.
@bozkaya, this adds pretty cleanly onto your occ code, but do look it over if you want.

Checklist

Tests added for any new features
All or relevant fraction of full tests run

Status

Ready for review
Ready for merge

behnle · 2022-08-01T08:53:17Z

Excellent, thanks for your tremendous effort.
Given that my test cases were not modified and still seem to work, i do not have any complaints.

sometimes the non-OO value (e.g., MP2, LCCD) is available as an early byproduct of the OO calc (e.g., OMP2, OLCCD). this wasn't the case with REMP, and some QCVariables that stored a purported non-OO REMP had to be removed.

MP2 should also be available from the guess. But it is of course better to not print/store something than to print something wrong. I might be mistaken, but given that occ does coupled DIIS for amplitudes and orbitals, the canonical LCCD enery should not be available from an OLCCD calculation (lccd is never iterated on canonical orbitals). The same holds for REMP2. So yes, if there are variables pretending to be canonical results from an orbital-optimized calculation, these should probably be removed.
No problem, it was mostly my fault to put way too many changes into a single pull request based on an ancient master branch.

JonathonMisiewicz · 2022-08-01T12:28:16Z

sometimes the non-OO value (e.g., MP2, LCCD) is available as an early byproduct of the OO calc (e.g., OMP2, OLCCD). this wasn't the case with REMP, and some QCVariables that stored a purported non-OO REMP had to be removed.

MP2 should also be available from the guess. But it is of course better to not print/store something than to print something wrong. I might be mistaken, but given that occ does coupled DIIS for amplitudes and orbitals, the canonical LCCD enery should not be available from an OLCCD calculation (lccd is never iterated on canonical orbitals). The same holds for REMP2. So yes, if there are variables pretending to be canonical results from an orbital-optimized calculation, these should probably be removed. No problem, it was mostly my fault to put way too many changes into a single pull request based on an ancient master branch.

This is completely correct. The lone OLCCD algorithm in occ does not compute LCCD with the input orbitals.

loriab · 2022-08-01T14:09:54Z

sometimes the non-OO value (e.g., MP2, LCCD) is available as an early byproduct of the OO calc (e.g., OMP2, OLCCD). this wasn't the case with REMP, and some QCVariables that stored a purported non-OO REMP had to be removed.

MP2 should also be available from the guess. But it is of course better to not print/store something than to print something wrong. I might be mistaken, but given that occ does coupled DIIS for amplitudes and orbitals, the canonical LCCD enery should not be available from an OLCCD calculation (lccd is never iterated on canonical orbitals). The same holds for REMP2. So yes, if there are variables pretending to be canonical results from an orbital-optimized calculation, these should probably be removed. No problem, it was mostly my fault to put way too many changes into a single pull request based on an ancient master branch.

This is completely correct. The lone OLCCD algorithm in occ does not compute LCCD with the input orbitals.

Great, thanks. oremp2 is in good shape, then, and I'll add negative assertions for olccd. Here's the summary of what gets checked (details are at QCEngine): https://github.com/psi4/psi4/pull/2653/files#diff-e2cf14f98c8e885f5abc7385ca737bfeba9f2f62caead630129e6d7cd9678e71R193-R203

JonathonMisiewicz

Overall, I'm happy with this. Huge thanks to both @loriab and @behnle.

.github/workflows/docs-pr.yml

doc/sphinxman/source/glossary_psivariables.rst

doc/sphinxman/source/occ.rst

psi4/src/psi4/occ/cepa_iterations.cc

JonathonMisiewicz · 2022-08-01T14:21:47Z

psi4/src/psi4/occ/cepa_iterations.cc

+ t2_amps_remp(); // <- the only actual modification compared to regular CEPA(0)/D
+ timer_off("T2");
+ timer_on("CEPA Energy");
+ cepa_energy();
+ cepa_diis(t2_diis); // <- CEPA diis can be reused without modifications
+ cepa_chemist();


This is a good rationale for renaming functions, so that things labeled cepa are actually cepa only. I'd be thrilled if we could condense this and the CEPA code into a single function that just passes a flag around.

for the future ...

psi4/src/psi4/occ/coord_grad.cc

psi4/src/psi4/occ/manager.cc

loriab · 2022-08-02T19:11:39Z

@behnle, were there any changes from the review that you wanted to PR into this PR? Otherwise, I'll force push my accumulated responses.

behnle · 2022-08-02T21:08:01Z

As far as i can see, this is fine as is.

loriab · 2022-08-03T01:43:41Z

Jonathon's comments all addressed.

JonathonMisiewicz

🍺

hokru · 2022-08-09T08:39:43Z

tests/pytests/standard_suite_runner.py

@@ -107,6 +109,8 @@ def runner_asserter(inp, subject, method, basis, tnm):
 # _recorder(qcprog, qc_module_in, driver, method, reference, fcae, scf_type, corl_type, "error", "nyi: " + reason)
 return

+ psi4.set_output_file("asdf")


"asdf" intentional or placeholder?

Right now it's a hack solution to a mystery. Each job is supposed to produce a .out and a .log file. The log file shows up, but the out file doesn't even though I cancel deletions in conftest.py. If I change the base to asdf, both files show up, so I can debug. So, intentional but temporary.

hokru · 2022-08-09T09:01:34Z

psi4/src/psi4/occ/cepa_iterations.cc

 global_dpd_->buf4_init(&Taa, PSIF_OCC_DPD, 0, ID("[O,O]"), ID("[V,V]"), ID("[O,O]"), ID("[V,V]"), 0,
 "T2 <OO|VV>");
 global_dpd_->buf4_init(&Tbb, PSIF_OCC_DPD, 0, ID("[o,o]"), ID("[v,v]"), ID("[o,o]"), ID("[v,v]"), 0,
 "T2 <oo|vv>");
 global_dpd_->buf4_init(&Tab, PSIF_OCC_DPD, 0, ID("[O,o]"), ID("[V,v]"), ID("[O,o]"), ID("[V,v]"), 0,
 "T2 <Oo|Vv>");
+ t2_diis = DIISManager(maxdiis_, "CEPA DIIS T2 Amps", DIISManager::RemovalPolicy::LargestError, DIISManager::StoragePolicy::InCore);


Is there a reason for the different the StoragePolicy's for RHF and UHF?

No... Should probably be both OnDisk. I also propose that the initialization of t2_diis is taken out of the

if (reference_ == "RESTRICTED") { ... } else if (reference_ == "UNRESTRICTED") { ... }

block. It seems redundant to me.

I think the different policies is what Ugur had. But makes sense to unify them. I'll do it in PR 3, though, which will go up today.

For context, during my previous changes in the occ module, I unified them as behnle suggested. This was an unintended behavior change. Lori is changing back to how Ugur had it before my interventions.

JonathonMisiewicz · 2022-08-09T14:43:20Z

Three cheers for three approvals. I'm deferring merge to Lori on a PR like this.

behnle · 2022-08-09T16:26:44Z

Thank you all very mch guys, if i ever meet you, i definitely owe you a 🍺 .

loriab · 2022-08-09T16:35:35Z

Thank you all very mch guys, if i ever meet you, i definitely owe you a 🍺 .

You're very welcome. Thanks for (1) the new methods, (2) the additional motivation to address the technical debt in occ/dfocc, and (3) your fixes to dfocc convergence to make (2) possible :-) . I owe you a return 🍺 and certainly a Psi mug. We'll have to coordinate addresses/conferences on the latter.

loriab added enhancement feature Extends an existing Psi feature or develops a new one. occ For issues involving OCC, orbital-optimization and more. labels Aug 1, 2022

loriab added this to the Psi4 1.7 milestone Aug 1, 2022

JonathonMisiewicz reviewed Aug 1, 2022

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conventional REMP2 and OREMP2

74d0e7a

loriab force-pushed the occ_only branch from 23071d4 to 74d0e7a Compare August 3, 2022 01:28

JonathonMisiewicz approved these changes Aug 4, 2022

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jturney approved these changes Aug 5, 2022

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This was referenced Aug 6, 2022

REMP2 in dfocc #2662

Closed

dfocc tensor syntax update #2663

Merged

[Feature addition] Add the REMP and OO-REMP hybrid perturbation theories to OCC/DFOCC #2354

Closed

hokru approved these changes Aug 9, 2022

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loriab merged commit d3d403a into psi4:master Aug 9, 2022

loriab deleted the occ_only branch August 9, 2022 16:23

loriab mentioned this pull request Sep 12, 2022

PR template and dlpno test fix #2718

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conventional REMP2 and OREMP2 #2653

conventional REMP2 and OREMP2 #2653

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conventional REMP2 and OREMP2 #2653

conventional REMP2 and OREMP2 #2653

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loriab commented Aug 1, 2022 • edited Loading

Description

PR Background (not of general interest)

Todos

Questions

Checklist

Status

behnle commented Aug 1, 2022

JonathonMisiewicz commented Aug 1, 2022

loriab commented Aug 1, 2022

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JonathonMisiewicz commented Aug 9, 2022

behnle commented Aug 9, 2022

loriab commented Aug 9, 2022

loriab commented Aug 1, 2022 •

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