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
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