#NEWLINE# def __init__( self , opts = None , calcroot = None , fn_in = None , fn_out = None ) : #NEWLINE# #INDENT# if ( opts is None ) : #NEWLINE# #INDENT# self . opts = dict ( creator = 'FDMNES toolbox' , today = date . today ( ) , calcroot = calcroot , fn_in = fn_in , fn_out = fn_out , fn_ext = 'txt' , estart_sel = '' , estart = '-20.' , efermi_sel = '' , efermi = '-5.36' , spin = '' , core_sel = '!' , core = '!' , hole_sel = '' , hole = '0.5' , conv_const = '!' , conv_sel = '' , ecent = '25.0' , elarg = '20.0' , gamma_max = '10.0' , gamma_type = 'Gamma_fix' , gauss_sel = '' , gaussian = '0.9' ) #NEWLINE# #UNINDENT# else : #NEWLINE# #INDENT# self . opts = calcroot #NEWLINE# #UNINDENT# if ( calcroot is not None ) : #NEWLINE# #INDENT# self . opts [ 'calcroot' ] = calcroot #NEWLINE# self . opts [ 'fn_in' ] = '{}.{}' . format ( calcroot , self . opts [ 'fn_ext' ] ) #NEWLINE# self . opts [ 'fn_out' ] = '{}_conv{}.{}' . format ( calcroot , self . opts [ 'spin' ] , self . opts [ 'fn_ext' ] ) #NEWLINE# #UNINDENT# if ( fn_in is not None ) : #NEWLINE# #INDENT# self . opts [ 'calcroot' ] = fn_in [ : ( - 4 ) ] #NEWLINE# self . opts [ 'fn_in' ] = fn_in #NEWLINE# self . opts [ 'fn_out' ] = '{}_conv{}.{}' . format ( fn_in [ : ( - 4 ) ] , self . opts [ 'spin' ] , self . opts [ 'fn_ext' ] ) #NEWLINE# #UNINDENT# if ( fn_out is not None ) : #NEWLINE# #INDENT# self . opts [ 'fn_out' ] = fn_out #NEWLINE# #UNINDENT# self . checkopts ( )