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SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf #166

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JangidBhavnesh opened this issue Jun 12, 2024 · 0 comments
Open

SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf #166

JangidBhavnesh opened this issue Jun 12, 2024 · 0 comments

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@JangidBhavnesh
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JangidBhavnesh commented Jun 12, 2024

I am running a HF for system having the Ce, On assigning the 'def2-SVP' or even 'CC-PVDZ' to Ce atom it is throwing this error.
While the same input is working for the CPU.

/user/anaconda3/lib/python3.11/site-packages/gpu4pyscf/lib/cupy_helper.py", line 241, in block_c2s_diag
r, c = c2s_l[l].shape
~~~~~^^^
IndexError: list index out of range

@JangidBhavnesh JangidBhavnesh changed the title HF Not working for Ce Atoms SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf Jun 12, 2024
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