diff --git a/parser/parser-exciting/parser_exciting.py b/parser/parser-exciting/parser_exciting.py index e2d2a718b7b7096f5f6f30f694041cc9ff139c5c..13c0af2595ba37f5c4b87c0a54c484c4fa699d9d 100644 --- a/parser/parser-exciting/parser_exciting.py +++ b/parser/parser-exciting/parser_exciting.py @@ -54,8 +54,8 @@ class ExcitingParserContext(object): dirPath = os.path.dirname(self.parser.fIn.name) dosFile = os.path.join(dirPath, "dos.xml") bandFile = os.path.join(dirPath, "bandstructure.xml") - eigvalFile = os.path.join(dirPath, "SEIGVAL.OUT") - fermiSurfFile = os.path.join(dirPath, "SFERMISURF.bxsf") + eigvalFile = os.path.join(dirPath, "EIGVAL.OUT") + fermiSurfFile = os.path.join(dirPath, "FERMISURF.bxsf") if os.path.exists(dosFile): with open(dosFile) as f: exciting_parser_dos.parseDos(f, backend) @@ -94,6 +94,8 @@ class ExcitingParserContext(object): backend.addArrayValues("eigenvalues_kpoints", np.asarray(eigvalKpoint)) backend.addArrayValues("eigenvalues_values", np.asarray(eigvalVal)) backend.addArrayValues("eigenvalues_occupation", np.asarray(eigvalOcc)) + print ("values= ", eigvalVal) + print ("kpoints= ", eigvalKpoint) ##########################Parsing Fermi surface################## @@ -205,14 +207,15 @@ mainFileDescription = \ SM(startReStr = r"\s*atomic positions\s*\(lattice\)\s*:\s*", subMatchers = [ SM(r"\s*(?P<x_exciting_geometry_atom_number>[+0-9]+)\s*:\s*(?P<x_exciting_geometry_atom_positions_x__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_y__bohr>[-+0-9.]+)\s*(?P<x_exciting_geometry_atom_positions_z__bohr>[-+0-9.]+)", repeats = True) - ]), - SM(r"\s*Total number of atoms per unit cell\s*:\s*(?P<x_exciting_number_of_atoms>[-0-9.]+)") + ]) ]), + SM(r"\s*Total number of atoms per unit cell\s*:\s*(?P<x_exciting_number_of_atoms>[-0-9.]+)"), + SM(r"\s*Spin treatment\s*:\s*(?P<x_exciting_spin_treatment>[-a-zA-Z\s*]+)"), SM(r"\s*k-point grid\s*:\s*(?P<x_exciting_number_kpoint_x>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_y>[-0-9.]+)\s+(?P<x_exciting_number_kpoint_z>[-0-9.]+)"), SM(r"\s*k-point offset\s*:\s*(?P<x_exciting_kpoint_offset_x>[-0-9.]+)\s+(?P<x_exciting_kpoint_offset_y>[-0-9.]+)\s+(?P<x_exciting_kpoint_offset_z>[-0-9.]+)"), SM(r"\s*Total number of k-points\s*:\s*(?P<x_exciting_number_kpoints>[-0-9.]+)"), SM(r"\s*R\^MT_min \* \|G\+k\|_max \(rgkmax\)\s*:\s*(?P<x_exciting_rgkmax__bohr>[-0-9.]+)"), - SM(r"\s*Maximum \|G+k\| for APW functions\s*:\s*(?P<x_exciting_gkmax__bohr_1>[-0-9.]+)"), + SM(r"\s*Maximum \|G\+k\| for APW functions\s*:\s*(?P<x_exciting_gkmax__bohr_1>[-0-9.]+)"), SM(r"\s*Maximum \|G\| for potential and density\s*:\s*(?P<x_exciting_gmaxvr__bohr_1>[-0-9.]+)"), SM(r"\s*G-vector grid sizes\s*:\s*(?P<x_exciting_gvector_size_x>[-0-9.]+)\s+(?P<x_exciting_gvector_size_y>[-0-9.]+)\s+(?P<x_exciting_gvector_size_z>[-0-9.]+)"), SM(r"\s*Total number of G-vectors\s*:\s*(?P<x_exciting_gvector_total>[-0-9.]+)"), @@ -230,11 +233,11 @@ mainFileDescription = \ SM(r"\s*Maximum Hamiltonian size\s*:\s*(?P<x_exciting_hamiltonian_size>[-0-9.]+)"), SM(r"\s*Maximum number of plane-waves\s*:\s*(?P<x_exciting_pw>[-0-9.]+)"), SM(r"\s*Total number of local-orbitals\s*:\s*(?P<x_exciting_lo>[-0-9.]+)"), + SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<x_exciting_xc_functional>[-0-9.]+)", + sections = ['x_exciting_section_xc']), SM(r"\s*Smearing scheme\s*:\s*(?P<x_exciting_smearing_type>[-a-zA-Z0-9]+)"), SM(r"\s*Smearing width\s*:\s*(?P<x_exciting_smearing_width__hartree>[-0-9.]+)"), - SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing"), - SM(startReStr = r"\s*Exchange-correlation type\s*:\s*(?P<x_exciting_xc_functional>[-0-9.]+)", - sections = ['x_exciting_section_xc']) + SM(r"\s*Using\s*(?P<x_exciting_potential_mixing>[-a-zA-Z\s*]+)\s*potential mixing") ]), SM(name = "single configuration iteration", startReStr = r"\|\s*Self-consistent loop started\s*\+",