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Merge pull request #175 from BoothGroup/callback_solver
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Fix DMET corr energy bug
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basilib committed Sep 12, 2024
2 parents e721212 + 5ba54ad commit 1870622
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion vayesta/ewf/ewf.py
Original file line number Diff line number Diff line change
Expand Up @@ -320,7 +320,7 @@ def get_e_corr(self, functional=None, **kwargs):
return self.get_dm_corr_energy(**kwargs)
if functional == 'dmet':
# Uses projected density matrices
return self.get_dmet_energy(**kwargs)
return self.get_dmet_energy(**kwargs) - self.e_mf
raise ValueError("Unknown energy functional: '%s'" % functional)

@mpi.with_allreduce()
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