Revert "Change nuclear energy"

This reverts commit 51ba7c3.
BoothGroup · Apr 15, 2024 · e1663db · e1663db
1 parent 6e44033
commit e1663db
Showing 1 changed file with 2 additions and 3 deletions.
diff --git a/vayesta/core/qemb/qemb.py b/vayesta/core/qemb/qemb.py
@@ -570,9 +570,8 @@ def e_mf(self):
         """
         h1e = self.get_hcore_for_energy()
         vhf = self.get_veff_for_energy()
-        e_elec = self.mf.energy_elec(h1e=h1e, vhf=vhf)[0]
-        e_nuc = self.mf.energy_nuc() 
-        return e_elec / self.ncells + e_nuc #* self.ncells
+        e_mf = self.mf.energy_tot(h1e=h1e, vhf=vhf)
+        return e_mf / self.ncells
 
     @property
     def e_nuc(self):