QMCPACK / QMCPACK/qmcpack

Better Guards Needed for Bad SPOSet Construction.

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#4,576 2 comments 0 reactions 0 assignees View on GitHub
Dominant language
C++
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154
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1d 13h
Merged PRs (30d)
90

Description

**Describe the bug**

**To Reproduce**
We'll use QMCPACK/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/ system as test.
1.) Replace C_diamond-twist-third.wfj.xml with the attached XML

```
















```

2.) Run. Should see that QMCPACK makes it all the way to VMC before segfaulting.

**Expected behavior**
Referencing a non-registered SPOSet should be detected at parse time and the code should abort. Instead, it gives no errors and actually makes it through a few SPOSet evaluate calls before segfaulting. The numbers coming out are also wrong.

**System:**
- Intel Xeon, RHEL 7.9
- gcc/9.2.0, openmpi/1.10.1, cmake/3.19.1, hdf5/1.10.4, git/2.10.1

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