ProjectedLocalDensityOfStates¶
- class ProjectedLocalDensityOfStates(configuration, method=None, energies=None, kpoints=None, contributions=None, self_energy_calculator=None, energy_zero_parameter=None, infinitesimal=None, density_mesh_cutoff=None, processes_per_energy=None)¶
Class for representing the projected local density of states.
- Parameters:
configuration (
DeviceConfiguration
.) – The configuration to calculate the projected local DOS of.method (
LocalDeviceDensityOfStates
|DeviceDensityOfStates
) – The method used for calculating the projected local DOS. Either the class ofLocalDeviceDensityOfStates
orDeviceConfiguration
should be supplied, not instances of those classes. Default:LocalDeviceDensityOfStates
energies (PhysicalQuantity of type energy) – The energies for which the density of states should be calculated. Default:
numpy.linspace(-2.0, 2.0, 200) * eV
kpoints (sequence (size 3) of int |
MonkhorstPackGrid
|KpointDensity
) – The k-points for which the projected local DOS should be calculated. Note that the k-points must be in the xy-plane. Default:MonkhorstPackGrid(na, nb)
where(na, nb)
is the sampling used for the self-consistent calculation.contributions (
Left
|Right
|All
) – The density contributions to include in the projected local DOS. Default:All
self_energy_calculator (
DirectSelfEnergy
|RecursionSelfEnergy
|SparseRecursionSelfEnergy
|KrylovSelfEnergy
) – The self energy calculator to use. Default:RecursionSelfEnergy(storage_strategy=NoStorage())
energy_zero_parameter (
AverageFermiLevel
|AbsoluteEnergy
) – Specifies the choice for the energy zero. Default:AverageFermiLevel
infinitesimal (PhysicalQuantity of type energy) – Small energy, used to move the calculation away from the real axis. This is only relevant for recursion-style self-energy calculators. Default:
1.0e-6 * eV
density_mesh_cutoff (PhysicalQuantity of type energy |
GridSampling
|OptimizedFFTGridSampling
) – The mesh cutoff to be used to determine the density grid sampling. The mesh cutoff must be a positive energy or aGridSampling
object. Default: The density mesh cutoff set on the calculator.processes_per_energy (int |
All
|Automatic
) – The number of processes to use for each energy point. If the number of processes is larger than the number of k-points, it is highly recommended to set this to a value between the number of k-points and the total number of processes (All
). This option is only used ifmethod
isLocalDeviceDensityOfStates
. Default: All processes calculate each energy point collaboratively.
- contributions()¶
- Returns:
The contributions.
- Return type:
Left
|Right
|All
- electrodeVoltages()¶
- Returns:
The electrode voltages.
- Return type:
PhysicalQuantity of type electrical potential
- energies()¶
- Returns:
The energies.
- Return type:
PhysicalQuantity of type energy
- evaluate(spin=None)¶
Return the projected local DOS for the specified spin.
- Parameters:
spin (
Spin.All
|Spin.Sum
|Spin.X
|Spin.Y
|Spin.Z
|Spin.Up
|Spin.Down
|Spin.RealUpDown
|Spin.ImagUpDown
) – The spin to select. Default:Spin.Sum
- infinitesimal()¶
- Returns:
The infinitesimal.
- Return type:
PhysicalQuantity of type energy
- metatext()¶
- Returns:
The metatext of the object or None if no metatext is present.
- Return type:
str | None
- method()¶
- Returns:
The method used for calculating the projected local DOS.
- Return type:
LocalDeviceDensityOfStates
|DeviceDensityOfStates
- nlprint(stream=None)¶
Print a string containing an ASCII table useful for plotting the AnalysisSpin object.
- Parameters:
stream (python stream) – The stream the table should be written to. Default:
NLPrintLogger()
- setMetatext(metatext)¶
Set a given metatext string on the object.
- Parameters:
metatext (str | None) – The metatext string that should be set. A value of “None” can be given to remove the current metatext.
- uniqueString()¶
Return a unique string representing the state of the object.
- zSlicing()¶
- Returns:
The z-slicing of the cell.
- Return type:
PhysicalQuantity of type length
Usage Examples¶
Notes¶