From 222fac77a3a4999a6e7f0b9d550c62f51b0b07c7 Mon Sep 17 00:00:00 2001 From: Daria Tomecka <zarvok79@yahoo.com> Date: Tue, 9 Aug 2016 18:05:21 +0200 Subject: [PATCH] wien2k: parsing total interstitial charge --- 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 e3e2ce2..2cc2f47 100644 --- a/parser/parser-wien2k/wien2k_parser.py +++ b/parser/parser-wien2k/wien2k_parser.py @@ -80,7 +80,8 @@ mainFileDescription = SM( 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":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) + 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), + SM(r":CTO\s*:\s*\sTOTAL\s*INTERSTITIAL\s*CHARGE=\s*(?P<x_wien2k_tot_int_charge>[-+0-9.]+)") ] ) ] -- GitLab