sisl.io.orca.stdoutSileORCA

class sisl.io.orca.stdoutSileORCA(filename, *args, **kwargs)

Output file from ORCA

Methods

`base_directory`([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
`close`()
`completed`()	True if the full file has been read and "ORCA TERMINATED NORMALLY" was found.
`dir_file`([filename, filename_base])	File of the current Sile
`read`(args, *kwargs)	Generic read method which should be overloaded in child-classes
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`base_file`	File of the current Sile
`file`	File of the current Sile
`na`	Number of atoms
`no`	Number of orbitals (basis functions)
`read_charge`
`read_electrons`
`read_energy`
`read_orbital_energies`

__init__(filename, mode='r', *args, **kwargs): Just to pass away the args and kwargs

base_directory(relative_to='.'): Retrieve the base directory of the file, relative to the path relative_to

completed()[source]: True if the full file has been read and “ORCA TERMINATED NORMALLY” was found.

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters:: kwargs – keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_energy = <sisl.io._multiple.SileBound object>[source]

read_orbital_energies = <sisl.io._multiple.SileBound object>[source]

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters:: **kwargs – keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.