nlsave

nlsave(filename, nl_object, object_id='', labels=None, comment=None)

Function for saving the given object to a NetCDF or HDF5 file. This function is collective over all MPI processes.

Parameters:
  • filename (string) – The full or relative filename path that the QuantumATK object should be saved to. If no extension is given, then ”.hdf5” will be appended to the filename.
  • nl_object (A QuantumATK object) – The QuantumATK object that should be saved to file.
  • object_id (string) – A unique identifier that should be attached to the saved object. If the object_id already exists in the file, the old data will be automatically deleted prior to saving the new object.
    Default: '' (an empty string)
  • labels

    Deprecated since version 2017.0.

  • comment

    Deprecated since version 2017.0.

Usage Examples

Save the self-consistent state of a calculation:

# Set up configuration
molecule_configuration = MoleculeConfiguration(
    elements = [Nitrogen, Hydrogen, Hydrogen, Hydrogen],
    cartesian_coordinates = [[ 0.     ,  0.      ,  0.124001],
                             [ 0.     ,  0.941173, -0.289336],
                             [ 0.81508, -0.470587, -0.289336],
                             [-0.81508, -0.470587, -0.289336]]*Angstrom
    )

calculator = HuckelCalculator()
molecule_configuration.setCalculator(calculator)

# Perform SCF loop
molecule_configuration.update()

# Save state
nlsave('nh3_scf.hdf5', molecule_configuration)

nh3_save.py

Restore the self-consistent state from a saved file, calculate the MolecularEnergySpectrum, and save it to the file spectrum.hdf5 with object_id = 'id0'. This will overwrite any data in the file spectrum.hdf5 associated with this object_id.

# Read self-consistent calculation
molecule_configurations = nlread(
    'nh3_scf.hdf5',
    MoleculeConfiguration
    )
molecule_configuration = molecule_configurations[0]

# Calculate the molecular energy spectrum
spectrum = MolecularEnergySpectrum(molecule_configuration)

# Save the molecular energy spectrum
nlsave('spectrum.hdf5', spectrum, 'id0')

nh3_spectrum.py

More details regarding file IO in QuantumATK can be found here.