From e82507fe511ff789c8ceeb3490599c9dd238bfef Mon Sep 17 00:00:00 2001
From: Heejune Park <heepark@ucdavis.edu>
Date: Thu, 21 Sep 2023 16:52:11 -0700
Subject: [PATCH] optimize.py modified to return converged status when
 Converge_maxiter provided

---
 geometric/optimize.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/geometric/optimize.py b/geometric/optimize.py
index 94c2a119..60b37464 100644
--- a/geometric/optimize.py
+++ b/geometric/optimize.py
@@ -853,10 +853,14 @@ def reset_irc():
                 self.state = OPT_STATE.CONVERGED
                 return
 
-            if self.Iteration > params.maxiter:
+            if self.Iteration >= params.maxiter:
                 self.SortedEigenvalues(self.H)
                 logger.info("Maximum iterations reached (%i); increase --maxiter for more\n" % params.maxiter)
-                self.state = OPT_STATE.FAILED
+                if params.Converge_maxiter:
+                    logger.info("Exiting normally because --converge maxiter was set.\n")
+                    self.state = OPT_STATE.CONVERGED
+                else:
+                    self.state = OPT_STATE.FAILED
                 return
 
             if params.qccnv and Converged_grms and (Converged_drms or Converged_energy) and self.conSatisfied: