QMCPACK / QMCPACK/qmcpack

Inconsistent parameter name in hdf written by pyscf with convert4qmc read

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#1,892 0 comments 0 reactions 1 assignee Claimed by @anbenali View on GitHub
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Description

```
[yeluo@hyperion tests]$ h5ls -d converter/test_LiH_pyscf/LiH.h5/parameters/SpinUnResticted
SpinUnResticted Dataset {1}
Data:
(0) FALSE
```
**SpinUnResticted** has typo and is not consistent with **SpinRestricted**
https://github.com/QMCPACK/qmcpack/blob/b80145e391544913bf1498d59b5d89da1ebd6bb1/src/QMCTools/LCAOHDFParser.cpp#L78
They need to be consistent.

The pyscf to h5 converter PyscfToQmcpack.py probably has been fixed already. I found
```
GroupParameter.create_dataset("SpinRestricted",(1,),dtype="b1",data=Restricted)
```
One more thing, `(1,)` writes the scalar dataset as array size 1 (see above `Dataset {1}`). To correctly write scalar to h5, we need either `()` or just not putting this argument I believe, I'm not very familiar with h5py.

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