tsdeSileSiesta¶
-
class
sisl.io.siesta.
tsdeSileSiesta
(filename, mode='r', *args, **kwargs)¶ Bases:
sisl.io.siesta.dmSileSiesta
Non-equilibrium density matrix and energy density matrix file
Attributes
__dict__
__doc__
__module__
__weakref__
list of weak references to the object (if defined)
_write_default
_write_default_only
File of the current Sile
File of the current Sile
Methods
_ArgumentParser_args_single
()Default arguments for the Sile
__delattr__
Implement delattr(self, name).
__dir__
Default dir() implementation.
__enter__
()Opens the output file and returns it self
__eq__
Return self==value.
__exit__
(type, value, traceback)__format__
Default object formatter.
__ge__
Return self>=value.
__getattr__
(name)Override to check the handle
__getattribute__
Return getattr(self, name).
__gt__
Return self>value.
__hash__
Return hash(self).
__init__
(filename[, mode])Initialize self.
__init_subclass__
This method is called when a class is subclassed.
__le__
Return self<=value.
__lt__
Return self<value.
__ne__
Return self!=value.
__new__
Create and return a new object.
__reduce__
Helper for pickle.
__reduce_ex__
Helper for pickle.
__repr__
Return repr(self).
__setattr__
Implement setattr(self, name, value).
__sizeof__
Size of object in memory, in bytes.
__str__
()Return a representation of the Sile
__subclasshook__
Abstract classes can override this to customize issubclass().
_base_file
(f)Make f refer to the file with the appropriate base directory
_base_setup
(*args, **kwargs)Setup the Sile after initialization
_setup
(*args, **kwargs)Setup the Sile after initialization
dir_file
([filename])File of the current Sile
exist
()Query whether the file exists
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.DM 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
-
property
base_file
¶ File of the current Sile
-
dir_file
(filename=None)¶ File of the current Sile
-
exist
()¶ Query whether the file exists
-
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)¶ Returns the density matrix from the siesta.DM file
-
read_energy_density_matrix
(**kwargs)[source]¶ Returns the energy density matrix from the siesta.DM file
-
read_fermi_level
()[source]¶ Query the Fermi-level contained in the file
- Returns
Ef
- Return type
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 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
-
property