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
- 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)