Molecular Orbitals

Molecular orbitals calculation using CP2K and QMFlows <https://github.com/SCM-NV/qmflows>.

API

nanoqm.schedule.components.calculate_mos(config: _data.GeneralOptions) → PromisedObject[source]

Look for the MO in the HDF5 file and compute them if they are not present.

The orbitals are computed by splitting the jobs in batches given by the restart_chunk variables. Only the first job is calculated from scratch while the rest of the batch uses as guess the wave function of the first calculation inthe batch.

The config dict contains:

  • geometries: list of molecular geometries

  • project_name: Name of the project used as root path for storing data in HDF5.

  • path_hdf5: Path to the HDF5 file that contains the numerical results.

  • folders: path to the directories containing the MO outputs

  • settings_main: Settings for the job to run.

  • calc_new_wf_guess_on_points: Calculate a new Wave function guess in each of the geometries indicated. By Default only an initial guess is computed.

  • enumerate_from: Number from where to start enumerating the folders create for each point in the MD

Return type:

paths to the datasets in the HDF5 file containging both the MO energies and MO coefficients