From 48df59ca0b8434202f1623db334dc6a695c9caa4 Mon Sep 17 00:00:00 2001 From: Daria Tomecka <zarvok79@yahoo.com> Date: Tue, 9 Aug 2016 17:27:02 +0200 Subject: [PATCH] wien2k: parsing forces on atoms (in the global coordinate system of the unit cell) --- 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 2f0f0e7..550a48c 100644 --- a/parser/parser-wien2k/wien2k_parser.py +++ b/parser/parser-wien2k/wien2k_parser.py @@ -78,7 +78,8 @@ mainFileDescription = SM( 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":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") + 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) ] ) ] -- GitLab