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Fix g(r) for SoA #2035

Merged
merged 2 commits into from
Oct 24, 2019
Merged

Fix g(r) for SoA #2035

merged 2 commits into from
Oct 24, 2019

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markdewing
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@markdewing markdewing commented Oct 23, 2019

The SoA version is missing the +1 offset for the pair_id index to the normalization factor.

Closes #1699

The SoA version is missing the +1 offset for the pair_id index to the normalization factor.
@prckent
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prckent commented Oct 24, 2019

Thanks Mark. By chance, have you thought of a way to test this? Perhaps a deterministic or short run and check of the normalization (large r limit), which should be very robust?

@markdewing
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I emailed Josh a couple of days ago and he said he was working on a test.

@prckent prckent mentioned this pull request Oct 24, 2019
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prckent commented Oct 24, 2019

I made an issue so that we don't lose track of needing the test. We can revisit when the test is added if needed.

@ye-luo ye-luo merged commit 4a3d2da into QMCPACK:develop Oct 24, 2019
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gofr estimator gives incorrect results for SoA
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