Skip to content

Commit

Permalink
UHF interface uses the orbital symmetries of the alpha orbitals. I'm …
Browse files Browse the repository at this point in the history
…assuming that alpha and beta orbitals have the same spatial symmetries.
  • Loading branch information
kgururangan committed Nov 13, 2024
1 parent e29a52d commit 973b569
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions ccpy/models/system.py
Original file line number Diff line number Diff line change
Expand Up @@ -166,8 +166,9 @@ def __init__(
self.reference_symmetry = self.point_group_number_to_irrep[sym]

# once we've found the reference irrep, we don't need the frozen orbital irreps anymore.
self.orbital_symmetries = {"a": self.orbital_symmetries_all["a"][self.nfrozen:],
"b": self.orbital_symmetries_all["b"][self.nfrozen:]}
#self.orbital_symmetries = {"a": self.orbital_symmetries_all["a"][self.nfrozen:],
# "b": self.orbital_symmetries_all["b"][self.nfrozen:]}
self.orbital_symmetries = self.orbital_symmetries_all["a"][self.nfrozen:]

def set_active_space(self, nact_occupied, nact_unoccupied):
self.num_act_occupied_alpha = min(self.noccupied_alpha, (self.multiplicity - 1) + nact_occupied)
Expand Down

0 comments on commit 973b569

Please sign in to comment.