Workflows
The following workflows are available:
- nanoqm.workflows.workflow_coop.workflow_crystal_orbital_overlap_population(config: _data.COOP) NDArray[f8][source]
Compute the Crystal Orbital Overlap Population.
- nanoqm.workflows.workflow_coupling.workflow_derivative_couplings(config: _data.DerivativeCoupling) ResultPaths | tuple[ResultPaths, ResultPaths][source]
Compute the derivative couplings for a molecular dynamic trajectory.
- Parameters:
config – Dictionary with the configuration to run the workflows
- Return type:
Folders where the Hamiltonians are stored.
- nanoqm.workflows.workflow_ipr.workflow_ipr(config: _data.IPR) np.ndarray[source]
Compute the Inverse Participation Ratio main function.
- nanoqm.workflows.workflow_single_points.workflow_single_points(config: _data.SinglePoints) tuple[list[tuple[str, str, str]], list[str]][source]
Perform single point calculations for a given trajectory.
- Parameters:
config – Input to run the workflow.
- Return type:
List with the node path to the molecular orbitals in the HDF5.