QMCPACK / QMCPACK/qmcpack

H4 orb opt dmc test crashes

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#4,476 0 comments 0 reactions 1 assignee Claimed by @mdewing View on GitHub
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C++
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Description

**Describe the bug**

https://cdash.qmcpack.org/CDash/testSummary.php?project=1&name=short-H4-orb-opt-dmc-16-1&date=2023-02-21

This has been broken for some time. There is a crash on starting DMC. This should be investigated to see if there is some missing plumbing or more simply if the input needs updating. Since this uses the old drivers we could decide what to do once the problem is diagnosed.

**To Reproduce**
Current development version, CPU build. No special requirements.

**Expected behavior**

Execution completes.

**System:**

Nightly test config, sulfur.

**Additional context**

I ran `ctest -j 48 --output-on-failure -R ".*H4.*"`
only this dmc test crashed. Several failed energy checks.

```
The following tests FAILED:
731 - short-H4-RHF-orb-opt-16-1-totenergy (Failed)
735 - short-H4-orb-opt-1-16-totenergy (Failed)
736 - short-H4-orb-opt-dmc-16-1 (Failed)
737 - short-H4-orb-opt-dmc-16-1-totenergy (Failed)
755 - short-H4-batched-hybrid-16-1-totenergy (Failed)
757 - short-H4-batched-hybrid-1-16-totenergy (Failed)
771 - short-H4-optbatch-OneShiftOnly-multistep-1-16-totenergy (Failed)
774 - short-H4-msd-orb-opt-16-1-totenergy (Failed)
Errors while running CTest
```

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