def avgchrg(self, inpfname):
"""
Read charge from PW output file, compute the average z-charge
The most cost routine in the Class
"""
chrgdata = PlotIORead(inpfname, "ang")
slabchrg = ChrgAvgZ(chrgdata.ary3d, chrgdata.cell)
avgchrg = slabchrg.xyavg() # *slabchrg.xyarea()
return avgchrg
def __init__(self, slabdict):
"""
Example input `slabdict` structure:
{ 'elem':'Au', 'ort':'111', 'bands':[60,35], 'flds':[0.0, 0.1] },
"""
self.elem = slabdict["elem"]
self.ort = slabdict["ort"]
self.bands = slabdict["bands"]
self.flds = slabdict["flds"]
self.shift = slabdict["shift"]
self.slablmt = slabdict["slablmt"]
# get info from 0-field charge output
inpf = self.inpfname(self.bands[0], 0.0)
slabinit = PlotIORead(inpf, "ang")
self.cell = slabinit.cell
slabinfo = ChrgAvgZ(slabinit.ary3d, slabinit.cell)
atom_coord = slabinit.atom_coord
self.xyarea = slabinfo.xyarea()
# z-shift dependent variables
self.zatom = slabinfo.zatompos(atom_coord)
self.zaxis = slabinfo.zgrid()
# get 0-field averaged z-charge densities
self.chrgz = [self.get_chrgz(0.0)]