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[marcel <marcel@physik.tu-berlin.de>]

Dear all,

I want to share my little python-program. It generates the q-points 
between specified 'corner'-points. This is needed in the anadbb input.
It also prints the number of generated q-points.

It needs python and the module numeric tu run.


> snip<

# This program produces a list of q-points needed for anadbb. The total 
amount of q-points is written.
# It connects the points <points> with <fineness> steps between. The first 
entry of fineness governs the steps between the 1st
# and 2nd entry of points.

from Numeric import array, Float
import sys

points=array([ [0,0,0] , [0.33333,0.33333,0] , [0.5,0.5,0], [1,0,0] ], Float)
fineness=array([19,10,19])

counter=0
# check of fineness contains points-1 entries
if fineness.shape[0] != (points.shape[0]-1):
        print ("The number of entries in fineness is wrong!")
        sys.exit()

#produce q-points
for i in range(points.shape[0]-1):
        divisor=float(fineness[i])
        for j in range(int(divisor)):
                jfloat=float(j)
                punkt=points[i]+jfloat/divisor*(points[i+1]-points[i])
                print "\t %5.5f \t %5.5f \t %5.5f \t 1.0" % 
(punkt[0],punkt[1],punkt[2])
                counter=counter+1
#last point
print "\t %5.5f \t %5.5f \t %5.5f \t 1.0" % 
(points[i+1][0],points[i+1][1],points[i+1][2])
#print number of qpoints
print counter+1

> snip<
________________________________________________________________________
Marcel Mohr                     Institut für Festkörperphysik, TU Berlin
marcel@physik.tu-berlin.de      Sekr. PN 5-4
TEL: +49-30-314 24442           Hardenbergstr. 36
FAX: +49-30-314 27705           10623 Berlin