pyprocar.qeparser package

Submodules

pyprocar.qeparser.qeparser module

Created on Sunday, May 24th @author: Logan Lang

class pyprocar.qeparser.qeparser.QEParser(bandsin='bands.in', kpdosin='kpdos.in', outfile='scf.out', kdirect=True)[source]

Bases: object

Attributes
fermi

Returns the fermi energy read from .out

reclat

Returns the reciprocal lattice read from .out

property fermi

Returns the fermi energy read from .out

property reclat

Returns the reciprocal lattice read from .out

spd
for l=1:

1 pz (m=0) 2 px (real combination of m=+/-1 with cosine) 3 py (real combination of m=+/-1 with sine)

for l=2:

1 dz2 (m=0) 2 dzx (real combination of m=+/-1 with cosine) 3 dzy (real combination of m=+/-1 with sine) 4 dx2-y2 (real combination of m=+/-2 with cosine) 5 dxy (real combination of m=+/-2 with sine)

Module contents