wien2k: parsing total interstitial charge

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.]+)")
                   ]
               )
            ]