From b344fbf9e4996ddde4c5349fa680993bcc47b9e5 Mon Sep 17 00:00:00 2001
From: Daria Tomecka <zarvok79@yahoo.com>
Date: Tue, 9 Aug 2016 16:57:05 +0200
Subject: [PATCH] wien2k: parsing forces on atoms in mRy/bohr (in the local
(for each atom) cartesian coordinate system)
---
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 442b979..2f0f0e7 100644
--- a/parser/parser-wien2k/wien2k_parser.py
+++ b/parser/parser-wien2k/wien2k_parser.py
@@ -77,7 +77,8 @@ mainFileDescription = SM(
SM(r":RKM : MATRIX SIZE (?P<x_wien2k_matrix_size>[0-9]+)\s*LOs:\s*(?P<x_wien2k_LOs>[0-9.]+)\s*RKM=\s*(?P<x_wien2k_rkm>[0-9.]+)\s*WEIGHT=\s*[0-9.]*\s*\w*:"),
SM(r":MMTOT: TOTAL MAGNETIC MOMENT IN CELL =\s*(?P<x_wien2k_mmtot>[-+0-9.]+)"),
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":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")
]
)
]
--
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