ofdft_initializer

Tools for initializing a (ML)-DFT trajectory with OF-DFT.

class OFDFTInitializer(parameters, atoms)[source]

Bases: object

Initializes a trajectory using OF-DFT.

Parameters:

  • parameters (mala.common.parameters.Parameters) – Parameters object used to create this instance.

  • atoms (ase.Atoms) – Initial atomic configuration for which an equilibrated configuration is to be created.

get_equilibrated_configuration(logging_period=None)[source]

Calculate the (OF-DFT-MD) equilibrated atomic configuration.

Parameters:

logging_period (int) – If not None, a .log and .traj file will be filled with snapshot information every logging_period steps.