From 3e55a9a5d69298a0c48c5d1ac0c84116d9dd9cf1 Mon Sep 17 00:00:00 2001
From: eric bylaska <eric.bylaska@pnnl.gov>
Date: Tue, 19 Nov 2024 14:44:41 -0800
Subject: [PATCH] ...EJB

---
 Nwpw/pspw/lib/molecule/Molecule.cpp | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/Nwpw/pspw/lib/molecule/Molecule.cpp b/Nwpw/pspw/lib/molecule/Molecule.cpp
index 748262c2..a20b3385 100644
--- a/Nwpw/pspw/lib/molecule/Molecule.cpp
+++ b/Nwpw/pspw/lib/molecule/Molecule.cpp
@@ -423,6 +423,9 @@ double Molecule::psi_KS_update(const int maxit_orb, const double maxerror,
       int ishift = ms*neq[0]*2*mygrid->PGrid::npack(1);
       for (auto i=neq[ms]-1; i>=0; --i)
       {
+         double total_energy0 = this->energy();
+         std::cout << "TOTAL ENERGY=" << total_energy0 << std::endl;
+
          int indx = 2*mygrid->PGrid::npack(1)*i + ishift;
          double *orb = psi + indx;