Cp2kAllElectronInputGenerator

class atomate2.cp2k.sets.base.Cp2kAllElectronInputGenerator(user_input_settings=<factory>, user_kpoints_settings=<factory>, auto_kspacing=True, use_structure_charge=False, sort_structure=True, symprec=0.1, force_gamma=False, config_dict=<factory>)

Bases: Cp2kInputGenerator

A class to generate Cp2k input sets for all electron calculations.

Parameters:

• user_input_settings (dict) – Updates to the inputs in the base config dict.

• sort_structure (bool) – Whether to sort the structure (using the default sort order of electronegativity) before generating input files. Defaults to True, the behavior you would want most of the time. This ensures that similar atomic species are grouped together.

• symprec (float) – Tolerance for symmetry finding, used for line mode band structure k-points.

• config_dict (dict) – The config dictionary to use containing the base input set settings.

• user_kpoints_settings (dict | Kpoints)

• auto_kspacing (bool)

• use_structure_charge (bool)

• force_gamma (bool)