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SCFWithSolvent.get_fock no longer requires specifying dm as keywo…
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…rd argument
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kvkarandashev authored and sunqm committed Nov 2, 2024
1 parent b519c3d commit e66bb81
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2 changes: 2 additions & 0 deletions pyscf/solvent/_attach_solvent.py
Original file line number Diff line number Diff line change
Expand Up @@ -93,6 +93,8 @@ def get_veff(self, mol=None, dm=None, *args, **kwargs):
def get_fock(self, h1e=None, s1e=None, vhf=None, dm=None, cycle=-1,
diis=None, diis_start_cycle=None,
level_shift_factor=None, damp_factor=None, fock_last=None):
if dm is None: dm = self.make_rdm1()

# DIIS was called inside super().get_fock. v_solvent, as a function of
# dm, should be extrapolated as well. To enable it, v_solvent has to be
# added to the fock matrix before DIIS was called.
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