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Fix zero down spin #2148

Merged
merged 7 commits into from
Dec 14, 2019
Merged

Fix zero down spin #2148

merged 7 commits into from
Dec 14, 2019

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ye-luo
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@ye-luo ye-luo commented Dec 12, 2019

Closes #945
If zero particle count is spotted in a particleset, the code now instructs users to clean up the input.
In the #945 Na atom case, both particle set and SPO check zeros and stop the code before hitting a segfault.

A lot of changes in this PR are fixing unit tests which contain particleset with one set of subparticles but specifying two species (u and d).

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@prckent prckent left a comment

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It will be good for people to no longer be tripped up by this in tutorials etc.

@prckent prckent merged commit c41728e into QMCPACK:develop Dec 14, 2019
@ye-luo ye-luo deleted the fix-zero-down-spin branch December 14, 2019 20:45
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LCAO Calculation with 0 down-spin electron - Seg fault
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