示例#1
0
 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