sisl.io.dftb.hamrealSileDFTB

class sisl.io.dftb.hamrealSileDFTB(filename, *args, **kwargs)

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

Attributes

base_file	File of the current Sile
file	File of the current Sile

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

close()

dir_file(filename=None, filename_base='')

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

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 – 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.

read_overlap(geometry: Geometry | None = None) → Overlap

Parse the overlap matrix from the overreal.dat file

Parameters:

geometry – 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.

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.

property base_file

File of the current Sile

property file

File of the current Sile