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Move nan check from DriftModifierUNR to TWF #4697

Merged
merged 4 commits into from
Aug 11, 2023
Merged

Move nan check from DriftModifierUNR to TWF #4697

merged 4 commits into from
Aug 11, 2023

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ye-luo
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@ye-luo ye-luo commented Aug 10, 2023 •
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Proposed changes

Nan checks are better places where NaN is produced and hence better suited in TWF.
On frontier

NaN check in TWF::mw_calcRatioGrad found
  particle 1484 grads[0] is NaN.
  particle 1484 grads[1] is NaN.
  particle 1484 grads[2] is NaN.

instead of

drift[0] is nan, vsq (-nan) sc (0.001)

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

  • New feature

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Frontier

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

@ye-luo
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ye-luo commented Aug 10, 2023

Test this please

prckent
prckent reviewed Aug 11, 2023
View reviewed changes
src/QMCWaveFunctions/TrialWaveFunction.h
@@ -551,6 +551,8 @@ class TrialWaveFunction
std::vector<std::reference_wrapper<NewTimer>> WFC_timers_;
std::vector<RealType> myTwist;

static void checkOneParticleGradientsNaN(int iel, const GradType& grads, const std::string_view location);
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Add a description of this function please

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Done.

@ye-luo
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ye-luo commented Aug 11, 2023

Test this please

@prckent prckent merged commit 948de59 into QMCPACK:develop Aug 11, 2023
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@prckent prckent mentioned this pull request Aug 18, 2023
Merged
@ye-luo ye-luo deleted the move-nan-check branch October 31, 2023 01:39
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@prckent prckent prckent approved these changes

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@ye-luo @prckent