Converters need updating for Multideterminant wavefunctions with empty spin channel / only some formats work
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- C++
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Description
**Describe the bug**
Report that multideterminant wavefunctions do not work with empty spin channel. This is an important case that in principle should work, but I assume the original protection logic is overly cautious. Has anyone hit this, investigated, or have an alternative route that does work with the current code?
[Full report by Matej on Google Groups including reproducer files](https://groups.google.com/g/qmcpack/c/GctowBQwGj8)
```
I am trying to run a multidet CSF WF for the H_2 triplet, where N_el_down=0
First, for the single-det case, I used the default output from the converter:
-1
-1
This produced the following error:
Fatal Error. Aborting at Some 'group' XML element node doesn't contain a 'size' attribute! 'size = 0' is not allowed in the input. Make appropriate adjustments to the input or converter.
I was able to work around this by simply removing
-1
and
After that, the calculation runs correctly.
However, when I try the multidet version:
........................
I get the following error:
Fatal Error. Aborting at In SlaterDetBuilder: SPOSet "" is not found. Expected for MultiSlaterDeterminant.
I tried:
-removing spo_dn="spo_ud"
-removing ncb="0" and neb="0"
-removing all beta="..."
-using the old WF format
Is there a way to run this, or is the multidet WF not implemented for an empty spin channel?
I attached a complete example reproducing the error. The h2.wfj.xml file also contains a commented-out single-det version.
```
**To Reproduce**
File on google groups.
**Expected behavior**
Runs correctly.
**System:**
N/A
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