Commit 97315bd0 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
Browse files

added spin metadata

parent f914770f
......@@ -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*\+",
......
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