pyprocar.procarparser package

Submodules

pyprocar.procarparser.procarparser module

class pyprocar.procarparser.procarparser.ProcarParser(loglevel=30)[source]

Bases: object

Parses a PROCAR file and store it in memory. It only deals with PROCAR files, that means no Fermi energy (UtilsProcar.FermiOutcar can help), and the reciprocal vectors should be supplied (if used, see UtilsProcar class).

Members:

__init__(self, loglevel): The setup the variables internally, loglevel

sets the verbosity level ie: loglevel=logging.DEBUG for debugging. Its default is logging.WARNING

readFile(self, procar=None, permissive=False, recLattice=None):

The only method of the API it load the file completely.

Arguments:

procar=None: name of the PROCAR file, can be a gzipped file (the

extension is no required). The default covers a wide range of obvious alternatives.

permissive=False: Set to True if the PROCAR file has problems reading
the Kpoints (stupid Fortran), but in that case the

Kpoints mesh will be discarded. Future updates could allow it to handle other formating/corruption issues.

`recLattice`=None: Reciprical Vectors, you want to provide them since not

all the paths on the BZ are the same.

Don’t use the other methods beggining with underscores “_”

Example: To read a PROCAR or PROCAR.gz file: >>> foo = ProcarParser() >>> foo.readFile()

To include the reciprocal vectors, and file name MyFirstPROCAR >>> outcarparser = UtilsProcar() >>> recLat = outcarparser.RecLatOutcar(args.outcar) >>> foo = ProcarParser() >>> foo.readFile(“MyFirstPROCAR”, recLat=recLat)

Attributes
nspin

number of spin, default is 1.

spd_orb

Methods

readFile([procar, phase, permissive, recLattice])

Reads and parses the whole PROCAR file.

readFile2([procar, phase, permissive, …])

Read file in a line by line manner.

property nspin

number of spin, default is 1.

readFile(procar=None, phase=False, permissive=False, recLattice=None)[source]

Reads and parses the whole PROCAR file. This method is a sort of metamethod: it opens the file, reads the meta data and call the respective functions for parsing kpoints, bands, and projected data.

Args:

-procar: The file name, if None or a directory, a suitable set

of defaults will be used. Default=None

-permissive: turn on (or off) some features to deal with badly

written PROCAR files (stupid fortran), up to now just ignores the kpoints coordinates, which -as side effect- prevent he rigth space between kpoints. Default=False (off)

-recLattice: a 3x3 array containing the reciprocal vectors, to

change the Kpoints from rec. coordinates to cartesians. Rarely given by hand, see UtilsProcar.RecLatProcar. If given, the kpoints will be converted from direct coordinates to cartesian ones. Default=None

readFile2(procar=None, phase=False, permissive=False, recLattice=None, ispin=None)[source]

Read file in a line by line manner. Only used when the phase factor is in procar. (for vasp, lorbit=12)

property spd_orb

Module contents