pydft_qmmm.wrappers.optimization.Optimization

class pydft_qmmm.wrappers.optimization.Optimization(query, system, hamiltonian=None, calculator=None, plugins=None, constraints=None, **kwargs)[source]

Bases: Loggable

Organizes and performs optimizations.

Parameters:

  • query (str) – A VMD-like selection query describing the atoms to optimize.

  • system (System) – The system containing the atoms to optimize.

  • hamiltonian (StandaloneHamiltonian | None, default: None) – The Hamiltonian describing how calculations are performed.

  • calculator (Calculator | None, default: None) – A user-defined energy and force calculator, which may be provided in place of a Hamiltonian object.

  • plugins (list[CalculatorPlugin] | None, default: None) – A list of plugins to apply to the calculator object before optimization.

  • kwargs (Any) – Additional options to provide to the logging functionality, see pydft_qmmm.utils.logging.Loggable for a list of options.

  • constraints (str | None)

_frame

The current frame of the optimization, defaults to zero upon instantiation.

Methods

calculate_energy_forces()

Update total system energy and forces on atoms in the system.

optimize()

Perform the optimization using geomeTRIC.
calculate_energy_forces()[source]

Update total system energy and forces on atoms in the system.

Return type:

None

optimize()[source]

Perform the optimization using geomeTRIC.

Return type:

None