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[WIP] More templates for the classes derived from `SPOSetT<T>`

Open ylee88 opened this issue 10 months ago • 4 comments

Proposed changes

Introducing templates for the classes derived from SPOSetT<T>. This is the following change towards a unified build for real, complex, and mixed-precision, starting from #5306.

What type(s) of changes does this code introduce?

  • Code style update (formatting, renaming)
  • Refactoring (no functional changes, no api changes)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes/No. Code added or changed in the PR has been clang-formatted
  • No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • No. Documentation has been added (if appropriate)

ylee88 avatar Mar 04 '25 18:03 ylee88

Could you make a new PR by cherry-picking ConstantSPOSet, CompositeSPOSet and DummySPOSetWithMW changes. DummySPOSetWithoutMW was removed earlier. Basically leaving out RotatedSPO.

ye-luo avatar Mar 10 '25 20:03 ye-luo

@ye-luo I still see DummySPOSetWithoutMW in the develop branch:

https://github.com/QMCPACK/qmcpack/blob/094b0c813a1ec0a70093e023997f14a2e5850c4d/src/QMCWaveFunctions/tests/test_RotatedSPOs.cpp#L839

Is there a pending PR removing that?

ylee88 avatar Mar 11 '25 20:03 ylee88

A subset of this PR superseded in #5373.

ylee88 avatar Mar 11 '25 21:03 ylee88

This PR is stalled due to the need of clean up ParticleSet, it should not carry wavefunction related objects like P.G/P.L.

ye-luo avatar Nov 14 '25 00:11 ye-luo