Spline orbital optimization tracker

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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Spline orbital optimization tracker #4865

Open camelto2 opened 7 months ago

camelto2 commented 7 months ago

Issue to track all the variations of splines and whether or not they support orbital rotation

Normal Splines

[x] SplineR2R (#3907, #4710)
[ ] SplineC2R
[x] SplineC2C (#4505, #4710)
[ ] SplineC2ROMPTarget
[ ] SplineC2COMPTarget (almost ready, see splc2comp_applyRotation)

Hybrid Representation

[x] Hybrid SplineR2R (#4862)
[ ] Hybrid SplineC2R
[x] Hybrid SplineC2C (#4862)
[ ] Hybrid SplineC2ROMPTarget
[ ] Hybrid SplineC2COMPTarget

jptowns commented 7 months ago

I have an idea: Let's get rid of C2R entirely. It's an edge case. And, while I don't know for certain, i suspect it is very rarely used in production. Perhaps we can try deprecating it and see if anyone complains. If, in 6 months, say, no one has noticed we can just remove entirely. Thoughts @ye-luo ? @prckent ?

prckent commented 7 months ago

This is a good suggestion. The question I have is how often the c2r path is used in practice (vs in theory )? Something to discuss in the new year.