From e1663db5db89c0caef7ffe982c24f5bf8d5bb4b8 Mon Sep 17 00:00:00 2001
From: Basil Ibrahim <basil.ibrahim@kcl.ac.uk>
Date: Mon, 15 Apr 2024 22:06:07 +0100
Subject: [PATCH] Revert "Change nuclear energy"

This reverts commit 51ba7c34ce1614025fff279abf72aef12a0cedf5.
---
 vayesta/core/qemb/qemb.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/vayesta/core/qemb/qemb.py b/vayesta/core/qemb/qemb.py
index 2b320caa..3fb5c911 100644
--- 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):