From 1a2632c280bc74eca95912fc7eec4e4b9d1f8587 Mon Sep 17 00:00:00 2001
From: eginer <giner.emmanuel@gmail.com>
Date: Wed, 9 Aug 2023 16:59:47 +0200
Subject: [PATCH] added condition in lccsd

---
 src/cisd/lccsd_prov.irp.f | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/cisd/lccsd_prov.irp.f b/src/cisd/lccsd_prov.irp.f
index b071a8f8..38149ac9 100644
--- a/src/cisd/lccsd_prov.irp.f
+++ b/src/cisd/lccsd_prov.irp.f
@@ -31,7 +31,9 @@
   print*,'ecorr = ',ecorr
   Dress_jj(1) = 0.d0
   do i = 2, N_det
-    Dress_jj(i) = ecorr
+    if(ecorr + H_jj(i) .gt. H_jj(1))then
+     Dress_jj(i) = ecorr
+    endif
   enddo
   eafter = lccsd_energies(1)
   converged = (dabs(eafter - ebefore).lt.thresh)