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[WIP] Make SimulationCell lattice in full precision. #5350

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@ye-luo ye-luo commented Mar 1, 2025

Proposed changes

This is a prototype not ready for merge. Unit tests were not fixed. QMCPACK can compile and run.

Consider there is little performance impact if we keep our use of CrystalLattice in full precision, we can just make the lattice of SimulationCell in full precision.

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

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  • Bugfix
  • New feature
  • Code style update (formatting, renaming)
  • Refactoring (no functional changes, no api changes)
  • Build related changes
  • Testing changes (e.g. new unit/integration/performance tests)
  • Documentation or build script changes
  • Other (please describe):

Does this introduce a breaking change?

  • Yes
  • No

What systems has this change been tested on?

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes/No. 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
  • Yes/No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • Yes/No. Documentation has been added (if appropriate)

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ye-luo commented Mar 1, 2025

In order to make the actual changes review friendly. I'm thinking of deprecating the ParticleLayout in PtclOnLatticeTraits and make a Lattice = CrystalLattice<OHMMS_PRECISION, OHMMS_DIM> in Configuration.h. Once we redirect all tests to use Lattice, we can make the change from this PR. So no need of bloated PR.

@ye-luo ye-luo force-pushed the FullPrecLattice branch from 02ba044 to 647e00a Compare March 2, 2025 05:07
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ye-luo commented Mar 2, 2025

This PR combines #5351 and #5352 and the last commit contains one-line change to enforce full precision.

@PDoakORNL I don't plan to get this PR merged because it fails ionion tests and I feel it better to leave that one line precision change to you as I saw you already worked on updating reference values #5327.

@ye-luo ye-luo closed this Mar 3, 2025
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