qmcpack
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Spline orbital optimization tracker
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
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 ?
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.