def main( self ):
(opts, args) = self.parse()
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
a = string.atof(opts.amin)
b = string.atof(opts.bsub)
# read inputs
min_file = FileIO( opts.min_name, 'CHGCAR', "r", sysopts )
min_file.read()
sub_file = FileIO( opts.sub_name, 'CHGCAR', "r", sysopts )
sub_file.read()
min_file.command('add', { 's': sub_file, 'a' : a, 'b' : b} )
min_file.handler.path = 'diff.CHGCAR'
min_file.handler.opts = 'w+'
min_file.handler.buffer = min_file.handler.obuffer
min_file.write( { 'diff' : True } )
def main( self ):
(options, args) = self.opt_parser.parse_args()
try:
sigma = self.getoptf( 'sigma' )
except:
sigma = 0.100
# end try
try:
alpha = self.getoptf( 'alpha' )
except:
alpha = 2.000
# end try
try:
kpt = self.getoptf( 'kpt' )
except:
kpt = 1
# end try
try:
channels = self.getopti( 'channels' )
except:
channels = 2048
# end try
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
input_file = options.input_file
try:
input_ueig = FileIO( input_file, 'UEIG', "r", sysopts )
except:
if self.debug:
raise
print ' Error: ' + input_file
return 0
# end try
input_ueig.read()
# print input_ueig.handler.ibuffer.lines
avg_cl_shift = input_ueig.command( 'gendos', { 'sigma' : sigma,
'alpha' : alpha,
'kpt' : kpt,
'channels' : channels} )
def main( self ):
(options, args) = self.opt_parser.parse_args()
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
input_file = options.input_file
try:
input_dat = FileIO( input_file, 'dat', "r", sysopts )
except:
if self.debug:
raise
print ' Error: ' + input_file
return 0
# end try
input_dat.read()
avg_cl_shift = input_dat.command( 'average' )
# end if
print
print ' Average Potential (line):', avg_cl_shift
print
def main( self ):
(options, args) = self.opt_parser.parse_args()
try:
atomlist = self.getoptarri( 'atomlist' )
except:
print ' Error: no atomlist'
return 0
# end try
# print atomlist
try:
reference = self.getopt( 'reference' )
except:
reference = None
# end try
try:
origo = self.getoptarrf( 'origo' )
except:
origo = nump.zero(3)
# end try
try:
ono = self.getopti( 'ono' )
except:
ono = None
# end try
try:
lv = self.getoptarrf( 'lv' )
except:
lv = None
# end try
try:
rmin = self.getoptf( 'rmin' )
except:
rmin = None
# end try
try:
rmax = self.getoptf( 'rmax' )
except:
rmax = None
# end try
sysopts = { "verbose" : self.verbose, "debug" : self.debug }
input_file = options.input_file
try:
input_upot = FileIO( input_file, 'UPOT', "r", sysopts )
except:
if self.debug:
raise
print ' Error: ' + input_file
return 0
# end try
if reference != None :
try:
reference_upot = FileIO( reference, 'UPOT', "r", sysopts )
reference_upot.read()
except:
if self.debug:
raise
print ' Error: ' + reference
return 0
# end try
# end if
input_upot.read()
# if reference != None:
# input_upot.command( 'reference', { 'reference_upot' : reference_upot } )
# # end if
if reference != None:
ref = reference_upot.handler
else:
ref = None
# end if
avg_cl_shift = input_upot.command( 'average', { 'atomlist' : atomlist,
'lv' : lv,
'origo' : origo,
'reference' : ref,
'ono' : ono } )
# end if
print
print ' Average Potential:', avg_cl_shift
print
