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
ffsim currently cannot support more than 63 orbitals, even with only one or two electrons, due to the way PySCF represents electronic configurations with integers. For example:
importffsimvec=ffsim.slater_determinant(64, [0])
Traceback (most recent call last):
File "/home/kevinsung/projects/ffsim/scratch/large_norb.py", line 3, in <module>
vec = ffsim.slater_determinant(64, [0])
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/kevinsung/projects/ffsim/python/ffsim/states/slater.py", line 96, in slater_determinant
alpha_index = cistring.str2addr(norb, n_alpha, alpha_string)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "/home/kevinsung/.pyenv/versions/ffsim/lib/python3.12/site-packages/pyscf/fci/cistring.py", line 385, in str2addr
raise NotImplementedError('norb >= 64')
NotImplementedError: norb >= 64
This would likely be a significant undertaking.
The text was updated successfully, but these errors were encountered:
ffsim currently cannot support more than 63 orbitals, even with only one or two electrons, due to the way PySCF represents electronic configurations with integers. For example:
This would likely be a significant undertaking.
The text was updated successfully, but these errors were encountered: