From b00eabc3bd5cc92791f1f96cbcfd1512fcb9e708 Mon Sep 17 00:00:00 2001
From: Daria Tomecka <zarvok79@yahoo.com>
Date: Tue, 9 Aug 2016 17:50:41 +0200
Subject: [PATCH] wien2k: parsing total difference charge density for atom xx
 between last 2 iterations

---
 parser/parser-wien2k/wien2k_parser.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py
index 550a48c..e3e2ce2 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser.py
@@ -79,7 +79,8 @@ mainFileDescription = SM(
                       SM(r":MMINT: MAGNETIC MOMENT IN INTERSTITIAL =\s*(?P<x_wien2k_mmint>[-+0-9.]+)"),
                       SM(r":MMI001: MAGNETIC MOMENT IN SPHERE 1 =\s*(?P<x_wien2k_mmi001>[-+0-9.]+)"),
                       SM(r":FOR[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_abs>[0-9.]+)\s*(?P<x_wien2k_for_x>[-++0-9.]+)\s*(?P<x_wien2k_for_y>[-++0-9.]+)\s*(?P<x_wien2k_for_z>[-++0-9.]+)\s*partial\sforces", repeats = True),
-                      SM(r":FGL[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_x_gl>[-++0-9.]+)\s*(?P<x_wien2k_for_y_gl>[-++0-9.]+)\s*(?P<x_wien2k_for_z_gl>[-++0-9.]+)\s*partial\sforces", repeats = True)
+                      SM(r":FGL[0-9]*:\s*(?P<x_wien2k_atom_nr>[0-9]+).ATOM\s*(?P<x_wien2k_for_x_gl>[-++0-9.]+)\s*(?P<x_wien2k_for_y_gl>[-++0-9.]+)\s*(?P<x_wien2k_for_z_gl>[-++0-9.]+)\s*partial\sforces", repeats = True),
+                      SM(r":DTO(?P<x_wien2k_atom_nr>[-+0-9]+)[0-9]*:\sTOTAL\s*DIFFERENCE\s*CHARGE\W*\w*\s*IN\s*SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_diff_charge>[-+0-9.]+)", repeats = True)
                   ]
               )
            ]
-- 
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