From 5ba54ade662dd05b80b3d3b1dce10602607e08ad Mon Sep 17 00:00:00 2001 From: Basil Ibrahim Date: Thu, 12 Sep 2024 07:28:50 +0100 Subject: [PATCH] Fix DMET corr energyy bug --- vayesta/ewf/ewf.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/vayesta/ewf/ewf.py b/vayesta/ewf/ewf.py index 74b18818..c9ca6c7a 100644 --- a/vayesta/ewf/ewf.py +++ b/vayesta/ewf/ewf.py @@ -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()