pydft_qmmm.hamiltonians.hamiltonian.PotentialHamiltonian

class pydft_qmmm.hamiltonians.hamiltonian.PotentialHamiltonian[source]

Bases: StandaloneHamiltonian

A base class for Hamiltonians that build potential calculators.

atoms

Indices corresponding to the atoms for which the Hamiltonian is applicable.

theory_level

The level of theory of the Hamiltonian.

interface

The name of the software that implements the desired level of theory described by the Hamiltonian.

Methods

build_calculator(system)

Build the calculator corresponding to the Hamiltonian.
abstractmethod build_calculator(system)

Build the calculator corresponding to the Hamiltonian.

Parameters:

system (System) – The system that will be used in calculations.

Return type:

Calculator

Returns:

The calculator which is defined by the system and the Hamiltonian.