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savetoqmcpack is not working for unresticted HF of KS in Pyscf #3958

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romanfanta4 opened this issue Apr 20, 2022 · 2 comments · Fixed by #4089
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savetoqmcpack is not working for unresticted HF of KS in Pyscf #3958

romanfanta4 opened this issue Apr 20, 2022 · 2 comments · Fixed by #4089

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@romanfanta4
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I encountered a problem with conversion from Pyscf to QMC for UHF/UKS.

File "/apps/all/QMCPACK/3.13.0-intel-2020b-Python-3.8.6/QMCTools/PyscfToQmcpack.py", line 505, in savetoqmcpack
NbAO, NbMO =mo_coeff.shape
AttributeError: 'tuple' object has no attribute 'shape'

For the same settings the ROHF/ROKS calculations the conversion was fine. My input and output files are attached. I am using PySCF version 2.0.1.

C-UKS.zip
@prckent
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prckent commented Apr 22, 2022

@anbenali Any ideas? Did UHF support change?

@anbenali
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This is either a pyscf change or something missing from python2 to python3. Will provide a fix later today or early morning.

@aannabe aannabe mentioned this issue Jul 1, 2022
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Add UHF/UKS support in Pyscf converter
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@prckent @anbenali @romanfanta4