spainn.SPAINN
Attributes for Properties
Properties per electronic state
Fundamental properties that stem directly from a single electronic states (\(j\)) and are intrinsic to that state without any interaction.
label of energies |
|
label for forces |
Properties per coupling of states
Properties that emerge from the coupling or interaction of two electronic states.
label for nonadiabatic couplings |
|
label for smoothed nonadiabatic couplings |
|
label for dipoles |
|
label for spin-orbit couplings |
Statistics for Properties
The spainn.SPAINN
class is not only used to initialize the default property names,
but further to perform statistical analysis of the training and validation data.
For further details on the statistics module for multiple electronic states refer to spainn_multidatamodule.
Statistics of multiple electronic states. |