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Call cheaper TrialWaveFunction::mw_evaluateParameterDerivativesWF in SR #5163

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merged 4 commits into from
Sep 13, 2024

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ye-luo
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@ye-luo ye-luo commented Sep 12, 2024

Proposed changes

SR doesn't need derivatives from KE. so introduce and call TrialWaveFunction::mw_evaluateParameterDerivativesWF.
WFC::mw_evaluateParameterDerivativesWF exists, I just need to expose it at the TWF level.

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

  • New feature
  • Refactoring (no functional changes, no api changes)

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

laptop

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'
  • Yes. Code added or changed in the PR has been clang-formatted

camelto2
camelto2 previously approved these changes Sep 12, 2024
@prckent prckent self-requested a review September 12, 2024 23:40
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More documentation around the function definition please. The WFC API needs to be very clearly documented otherwise it impedes implementing any new wavefunction component.

@prckent
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prckent commented Sep 13, 2024

Test this please

@prckent prckent merged commit 280db25 into QMCPACK:develop Sep 13, 2024
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3 participants