diff --git a/parser/parser-wien2k/wien2k_parser.py b/parser/parser-wien2k/wien2k_parser.py index 3011f5043557919f1967a112a522be814941306b..96d7027cd7b8afd2bc499907b4755d38cb801358 100644 --- a/parser/parser-wien2k/wien2k_parser.py +++ b/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.]+)"), diff --git a/parser/parser-wien2k/wien2k_parser_struct.py b/parser/parser-wien2k/wien2k_parser_struct.py index 35d8cd62955042ef351078cf718143387f28e6a0..2403de4acb15dabd5fb1d431a4d01e133edf1b7f 100644 --- a/parser/parser-wien2k/wien2k_parser_struct.py +++ b/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))