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Fix hybridrep complex #4939

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merged 3 commits into from
Mar 8, 2024
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ye-luo
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@ye-luo ye-luo commented Mar 7, 2024

Proposed changes

Noticed a missing safety check in the complex code path of hybridrep.

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

  • Bugfix

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Polaris

Checklist

  • Yes. This PR is up to date with current the current state of 'develop'

@prckent
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prckent commented Mar 7, 2024

Test this please

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Surely a fix to both complex and real? Or is the real path protected elsewhere? If so, where/how?

@@ -128,7 +128,7 @@ class HybridRepReal : public SPLINEBASE, private HybridRepCenterOrbitals<typenam
const ValueVector& psiinv,
std::vector<ValueType>& ratios) override
{
if (VP.isOnSphere() && HYBRIDBASE::is_batched_safe(VP))
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The real case has the safety check already.

@prckent prckent merged commit ab366c0 into QMCPACK:develop Mar 8, 2024
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2 participants