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

Open JangidBhavnesh opened this issue 1 year ago • 0 comments

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 avatar Jun 12 '24 05:06 JangidBhavnesh