Energy
containers.atomistic.energy.Energy(parent)
¶
Bases: AtomeaContainer
Information that characterizes various energies of a microstates.
cadence = Cadence.MICROSTATE
instance-attribute
¶
electronic = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='9e4bdf45-0150-4605-9528-e23aed0be9f2', description='Electronic energy')
class-attribute
instance-attribute
¶
Electronic energy is the quantum-mechanical expectation value of the electronic Hamiltonian. It encompasses all kinetic and potential contributions from the Coulombic interactions of the electrons.
id = 'energy'
instance-attribute
¶
kinetic = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='0095592c-587d-4a65-a7f0-d85b588bf2dc', description='Total kinetic energy')
class-attribute
instance-attribute
¶
The total kinetic energy of the atomistic system associated with the translational, rotational, and vibrational motion of its particles.
potential_mm = Data[adt.DataFrame](store_kind=StoreKind.TABLE, uuid='399ff4fb-1b3d-41a4-a87a-8143c1646b28', description='Classical potential energy')
class-attribute
instance-attribute
¶
Classical (i.e., molecular mechanics) potential energy including the sum of bonded and non-bonded terms.