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
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
Attributes
File of the current Sile
File of the current Sile
- base_directory(relative_to='.')
Retrieve the base directory of the file, relative to the path relative_to
- 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_density_matrix(**kwargs) DensityMatrix
Returns the density matrix from the siesta.DM file
- Parameters:
geometry (
Geometry
, optional) – attach a geometry object to the sparse matrixoverlap (
SparseMatrix
, optional) – attach the overlap matrix to the sparse matrix
- read_energy_density_matrix(**kwargs) EnergyDensityMatrix [source]
Returns the energy density matrix from the siesta.TSDE file
- Parameters:
geometry (
Geometry
, optional) – attach a geometry object to the sparse matrixoverlap (
SparseMatrix
, optional) – attach the overlap matrix to the sparse matrix
- read_fermi_level() float [source]
Query the Fermi-level contained in the file
- Returns:
float
– fermi-level of the system
- 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)[source]
Writes the density matrix to a siesta.DM file
- Parameters:
DM (
DensityMatrix
) – density matrix to write to the fileEDM (
EnergyDensityMatrix
) – energy density matrix to write to the fileEf (
float
, optional) – fermi-level to be contained
- write_density_matrix(DM, **kwargs)
Writes the density matrix to a siesta.DM file
- property base_file
File of the current Sile
- property file
File of the current Sile