sisl.io.siesta.tsdeSileSiesta

class sisl.io.siesta.tsdeSileSiesta(filename, mode='r', *args, **kwargs)

Bases: dmSileSiesta

Non-equilibrium density matrix and energy density matrix file

Methods

base_directory([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
dir_file([filename, filename_base])	File of the current Sile
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_density_matrix(**kwargs)	Returns the density matrix from the siesta.DM file
read_energy_density_matrix(**kwargs)	Returns the energy density matrix from the siesta.TSDE file
read_fermi_level()	Query the Fermi-level contained in the file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_density_matrices(DM, EDM[, Ef])	Writes the density matrix to a siesta.DM file
write_density_matrix(DM, **kwargs)	Writes the density matrix to a siesta.DM file
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

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_density_matrix(**kwargs) → DensityMatrix

Returns the density matrix from the siesta.DM file

Parameters:

• geometry (Geometry, optional) – attach a geometry object to the sparse matrix

• overlap (SparseMatrix, optional) – attach the overlap matrix to the sparse matrix

Return type:

DensityMatrix

read_energy_density_matrix(**kwargs) → EnergyDensityMatrix

Returns the energy density matrix from the siesta.TSDE file

Parameters:

• geometry (Geometry, optional) – attach a geometry object to the sparse matrix

• overlap (SparseMatrix, optional) – attach the overlap matrix to the sparse matrix

Return type:

EnergyDensityMatrix

read_fermi_level() → float

Query the Fermi-level contained in the file

Returns:

fermi-level of the system

Return type:

float

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.

write_density_matrices(DM, EDM, Ef=0.0, **kwargs)

Writes the density matrix to a siesta.DM file

Parameters:

• DM (DensityMatrix) – density matrix to write to the file

• EDM (EnergyDensityMatrix) – energy density matrix to write to the file

• Ef (float, optional) – fermi-level to be contained

write_density_matrix(DM, **kwargs)

Writes the density matrix to a siesta.DM file