From 538497f8325a10584eb52eae12a55c166e09bc28 Mon Sep 17 00:00:00 2001
From: Juerg Hutter <hutter@chem.uzh.ch>
Date: Mon, 7 Sep 2020 14:23:10 +0200
Subject: [PATCH] Density fit returns best possible values even if not
 converged. Is needed for Hirshfeld charges using density shape function.

---
 src/atom_fit.F | 1 +
 1 file changed, 1 insertion(+)

diff --git a/src/atom_fit.F b/src/atom_fit.F
index bec9d8bd4c..40b66c0d56 100644
--- a/src/atom_fit.F
+++ b/src/atom_fit.F
@@ -139,6 +139,7 @@ CONTAINS
 
       ostate%state = 8
       CALL powell_optimize(ostate%nvar, x, ostate)
+      CALL density_fit(density, atom, num_gto, x(1), x(2), co, ostate%f)
 
       CALL release_opgrid(density)