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prckent
marked this pull request as draft
August 29, 2026 15:37
prckent
changed the title
Keep the plane-wave tiling and Hessian tests alongside the incoming batch tests. Update the diamond batch regression values, adapt Communicate reference handling without losing the mutable ParticleSet, and retain the 7200 timeout and MPI launcher for the PW converter. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
Set the global test timeout to 3600 and the PW converter timeout to 120. Retain the MPI launcher configuration unchanged. Co-authored-by: Copilot <223556219+Copilot@users.noreply.github.com>
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Test this please |
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Proposed changes
Note: This draft PR will need further refinement e.g. adjusting the added short tests for speed, updated nomenclature, further checks. Documentation also needs to be added. Comments welcome at any time. Current to do list below.
Add tiling support for plane-wave wave functions. Expand the capabilities to reproduce the common spline input parameters. e.g. Diamond C 2x1x1, bcc H 2x2x2, and bccH 3x3x3 work with this addition using the same check values as for the existing spline tests.
Hessian support is added enabling plane-wave backflow to run and possibly even optimize. Correctness of that optimization is a backflow topic and is not addressed here.
Flux estimator is removed from some existing spline short tests since it was unchecked due to poor statistics. Removing it speeds the tests.
This is a new niche capability aimed mainly at providing a missing cross-check on the spline implementation. We currently only have plane-wave checks in primitive cells/without tiling. The implementation could be significantly sped up with some careful BLAS and blocking, but unless we receive feedback on their potential utility, I do not suggest we spend time since splines will always be faster. Splines require a fixed number of a basis evaluations independent of system size and mesh spacing (64) while plane waves scale with system size and plane-wave cutoff.
Interestingly, this spo-set type has no documentation at all https://qmcpack.readthedocs.io/en/develop/intro_wavefunction.html#plane-wave-basis-sets .
Tiling implementation and band filling added by GitHub Copilot and GPT 5.6 Sol. Stochastic tests curated by hand.
To do:
What type(s) of changes does this code introduce?
Does this introduce a breaking change?
What systems has this change been tested on?
ubuntu 24, gcc13, openmpi.
Checklist