pyprocar.qeparser package¶
Submodules¶
pyprocar.qeparser.qeparser module¶
Created on Sunday, May 24th @author: Logan Lang
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class
pyprocar.qeparser.qeparser.
QEParser
(bandsin='bands.in', kpdosin='kpdos.in', outfile='scf.out', kdirect=True)[source]¶ Bases:
object
- Attributes
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property
fermi
¶ Returns the fermi energy read from .out
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property
reclat
¶ Returns the reciprocal lattice read from .out
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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)