C2 molecule MSD test using xml wavefunction format give 'nan' for batched driver.
Open
bug
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
**Describe the bug**
C2_TZ_PP_LONG_XML_MSDJ test using xml wavefunction format with batched driver gives 'nan' value on local energy, local potential, and kinetic energy after a several VMC blocks run. Using H5 format looks fine.
**To Reproduce**
Steps to reproduce the behavior:
1. Using QMCPACK develop version with commit 4148d9f.
2. Run qmc_ref_xml_msdj.xml on attached file.
[C2_pp_xml.tar.gz](https://github.com/QMCPACK/qmcpack/files/10887476/C2_pp_xml.tar.gz)
**Expected behavior**
Run normal and give the same result with H5.
**System:**
- Polaris
**Additional context**
Add any other context about the problem here.
Contributor guide
Assessment
This issue has not been assessed yet.