You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
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
The text was updated successfully, but these errors were encountered:
JangidBhavnesh
changed the title
HF Not working for Ce Atoms
SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf
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
The text was updated successfully, but these errors were encountered: