pydft_qmmm.calculators.calculatorΒΆ

Base classes for calculators and related classes.

This module contains the base classes for calculators and calculator plugins, as well as the results class and the components type.

Classes

Calculator(system)

The abstract calculator base class.

CalculatorPlugin()

The abstract base class for modifying calculator routines.

Results([energy, forces, components])

Store the results of a calculation.