wien2k: update

parser/parser-wien2k/wien2k_parser.py

@@ -207,7 +207,7 @@ mainFileDescription = SM(
                       SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*(?P<x_wien2k_cutoff>[0-9.]+)\s*Ry\W\W[0-9.]+"),
                       SM(r":GAP\s*:\s*(?P<x_wien2k_ene_gap__rydberg>[-+0-9.]+)\s*Ry\s*=\s*(?P<x_wien2k_ene_gap_eV>[-+0-9.]+)\s*eV\s*.*"),
                       SM(r":NOE\s*:\s*NUMBER\sOF\sELECTRONS\s*=\s*(?P<x_wien2k_noe>[0-9.]+)"),
-                      SM(r":FER\s*:\s(\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene>[-+0-9.]+)"),
+                      SM(r":FER\s*:\s(\w*\s*)*-\s\w*\W\w*\WM\W*=\s*(?P<x_wien2k_fermi_ene__rydberg>[-+0-9.]+)"),
                       SM(r":GMA\s*:\s*POTENTIAL\sAND\sCHARGE\sCUT-OFF\s*[0-9.]+\s*Ry\W\W[0-9.]+"),
                       SM(r":CHA(?P<x_wien2k_atom_nr>[-+0-9]+):\s*TOTAL\s*\w*\s*CHARGE INSIDE SPHERE\s*(?P<x_wien2k_sphere_nr>[-+0-9]+)\s*=\s*(?P<x_wien2k_tot_val_charge_sphere>[0-9.]+)",repeats = True),
                       SM(r":CHA\s*:\s*TOTAL\s*\w*\s*CHARGE INSIDE\s*\w*\s*CELL\s=\s*(?P<x_wien2k_tot_val_charge_cell>[-+0-9.]+)"),

parser/parser-wien2k/wien2k_parser_struct.py

@@ -55,7 +55,7 @@ class Wien2kStructContext(object):
             x = eqAtoms["x_wien2k_atom_pos_x"]
             y = eqAtoms["x_wien2k_atom_pos_y"]
             z = eqAtoms["x_wien2k_atom_pos_z"]
-            #OB            logging.error("equiv_atoms: %s x %s y %s z %s",eqAtoms, x, y, z)
+            #logging.error("equiv_atoms: %s x %s y %s z %s",eqAtoms, x, y, z)
             if len(x) != len(y) or len(x) != len(z):
                 raise Exception("incorrect parsing, different number of x,y,z components")
             groupPos = [[x[i],y[i],z[i]] for i in range(len(x))]
@@ -63,8 +63,9 @@ class Wien2kStructContext(object):
             labels += [label for i in range(nAt)]
             pos += groupPos
         backend.addValue("atom_labels", labels)
-        #backend.addValue("atom_positions", np.dot(pos,unit_cell))
-        #ok#backend.addArrayValues('atom_positions', np.transpose(np.asarray(pos)))
+
+        #backend.addArrayValues("atom_positions", np.dot(pos,unit_cell))
+        #backend.addArrayValues('atom_positions', np.transpose(np.asarray(pos)))
         backend.addArrayValues('atom_positions', np.asarray(pos))