sisl.io.dftb.hamrealSileDFTB

class sisl.io.dftb.hamrealSileDFTB(filename, *args, **kwargs)[source]

Bases: _realSileDFTB

Methods

`base_directory`([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
`close`()
`dir_file`([filename, filename_base])	File of the current Sile
`read`(args, *kwargs)	Generic read method which should be overloaded in child-classes
`read_hamiltonian`([geometry])	Parse the output Hamiltonian created by DFTB+
`read_overlap`([geometry])	Parse the overlap matrix from the `overreal.dat` file
`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

__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

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_hamiltonian(geometry: Geometry | None = None) → Hamiltonian[source]

Parse the output Hamiltonian created by DFTB+

This will automatically try to discover the hamreal[1-4].dat and overreal.dat files in the current directory. As such the single file read is not really done.

Parameters:: geometry (Geometry | None) – define the geometry of the Hamiltonian. The data files does not contain the geometry information. Hence it can be very useful to retrieve the geometry from somewhere else.
Return type:: Hamiltonian

read_overlap(geometry: Geometry | None = None) → Overlap[source]

Parse the overlap matrix from the overreal.dat file

Parameters:: geometry (Geometry | None) – define the geometry of the Hamiltonian. The data files does not contain the geometry information. Hence it can be very useful to retrieve the geometry from somewhere else.
Return type:: Overlap

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.