def main( self ):
(options, args) = self.par()
try:
atomlist = self.cfgarri( 'atomlist' )
except:
print ' Error: no atomlist'
return 0
# end try
try:
reference = self.cfg( 'reference' )
except:
reference = None
# end try
try:
origo_vec = self.cfgarrf( 'origo_vec' )
except:
origo_vec = numpy.zeros(3)
# end try
try:
vacancy = self.cfgarri( 'vacancy' )
except:
vacancy = None
# end try
try:
lat_vec = self.cfgarrf( 'lat_vec' )
except:
lat_vec = None
# end try
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
input_file = options.input_name
input_upot = IO( input_file, 'UPOT', "r", sysopts )
input_upot.read()
ref = None
if reference != None :
reference_upot = FIO( reference, 'UPOT', "r", sysopts )
reference_upot.read()
ref = reference_upot.handler
# end if
avg_cl_shift = input_upot.command( 'average', { 'atomlist' : atomlist,
'lat_vec' : lat_vec,
'origo_vec' : origo_vec,
'vacancy' : vacancy,
'reference' : ref } )
# end if
print
print ' Average Potential:', avg_cl_shift
print
