pydft_qmmm.interfaces.interface.QMInterface¶

class pydft_qmmm.interfaces.interface.QMInterface(system)[source]¶

The abstract QM interface base class.

Parameters:: system (System) – The system that will inform the interface to the external software.

theory_level¶: The level of theory that the software applies in energy and force calculations.

Methods

Add an electronic potential to apply before calculations.

abstractmethod add_electronic_potential(potential)[source]¶

Add an electronic potential to apply before calculations.

Parameters:: potential (ElectronicPotential) – The electronic potential to incorporate into QM calculations.
Return type:: None