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