Missing field from convertpw4qmc output triggers ion checkup
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
**Describe the bug**
QMCPACK crashes with
`ERROR Primitive cell ion 0 vs supercell ion 0 atomic number not matching: 0 vs 74`
because `atomic_number` cannot be read from an orbital file created by `convertpw4qmc`.
The source of `convertpw4qmc` contains comments regarding future implementation of the field, but it is currently needed in `src/QMCWaveFunctions/EinsplineSetBuilderESHDF.fft.cpp`. It seems possible to override abortion by hardcoding `skipChecks=True`, but I haven't tried it.
**To Reproduce**
The problem occurs e.g. in a simulation of W atom with a noncollinear QE trial using QMCPACK 3.10.0. Input files to reproduce are attached, but convert4qmc needs to be executed after QE.
**Expected behavior**
Convertpw4qmc is expected to provide `atomic_number`, so that the QMCPACK checks pass.
**System:**
Cades batch node
[converter_problem.zip](https://github.com/QMCPACK/qmcpack/files/5681102/converter_problem.zip)
Contributor guide
Assessment
This issue has not been assessed yet.