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Fix last bit of #2330 #2377

Merged
merged 3 commits into from
Apr 13, 2020
Merged

Fix last bit of #2330 #2377

merged 3 commits into from
Apr 13, 2020

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ye-luo
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@ye-luo ye-luo commented Apr 12, 2020

Proposed changes

complete fix of #2330
#2177 changed from

W.setActive(iat);
if (rr > m_r2max)
{
  ++nRejectTemp;
  continue;
}
W.makeMoveAndCheck(iat, dr)

to

if (rr > m_r2max)
{
  ++nRejectTemp;
  continue;
}
W.makeMoveAndCheck(iat, dr)

by shifting all the computation in setActive into makeMoveAndCheck.
So the early continue caused problem. The fix moves (rr > m_r2max) check after makeMoveAndCheck.
Now the failing deterministic test passes in real build.
The complex build still fails due to diverging behaviour between fix node and fix phase approximation. I have some thoughts but not fully hammered, so I will leave the resolution later.

This bug should only affect systems with very small cell (a few atoms <10) and very large time step.

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?

Bora workstation.

Checklist

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

src/QMCDrivers/DMC/DMCUpdatePbyPFast.cpp Outdated Show resolved Hide resolved
src/QMCDrivers/DMC/SODMCUpdatePbyPFast.cpp Outdated Show resolved Hide resolved
src/QMCDrivers/RMC/RMCUpdatePbyP.cpp Outdated Show resolved Hide resolved
src/QMCDrivers/RMC/RMCUpdatePbyP.cpp Outdated Show resolved Hide resolved
@prckent prckent merged commit 6c2f302 into QMCPACK:develop Apr 13, 2020
@ye-luo ye-luo deleted the fix-early-return branch April 16, 2020 16:13
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2 participants