sisl.io.orca.stdoutSileORCA
- class sisl.io.orca.stdoutSileORCA(filename, *args, **kwargs)
Bases:
SileORCA
Output file from ORCA
Methods
base_directory
([relative_to])Retrieve the base directory of the file, relative to the path relative_to
close
()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
File of the current Sile
File of the current Sile
Number of atoms
Number of orbitals (basis functions)
- __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
- property base_file
File of the current Sile
- close()
- dir_file(filename=None, filename_base='')
File of the current Sile
- property file
File of the current Sile
- property na
Number of atoms
- property no
Number of orbitals (basis functions)
- 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]
- Parameters:
units (sisl.typing.UnitsVar)
- read_orbital_energies = <sisl.io._multiple.SileBound object>[source]
- Parameters:
units (sisl.typing.UnitsVar)
- 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.