qrunch.chemistry.molecule.molecular_energy_contributions

Protocols for ground state problem builders.

Classes

`MolecularEnergyContribution`	Enum for all the different energy contributions added to ground state problems.
`MolecularEnergyContributions`	Class containing all energy contributions for ground state problems.

class MolecularEnergyContribution

Bases: Enum

Enum for all the different energy contributions added to ground state problems.

class MolecularEnergyContributions

Bases: HasCustomEncoding

Class containing all energy contributions for ground state problems.

__init__(energy_contributions: dict[MolecularEnergyContribution, float]) → None

Initialize an instance of energy contributions.

Parameters:: energy_contributions (dict[MolecularEnergyContribution, float])
Return type:: None

classmethod decode(data: dict[str, Any]) → MolecularEnergyContributions

Decode a dictionary to an instance of MolecularEnergyContributions.

Parameters:: data (dict[str, Any]) – The dictionary representation of a MolecularEnergyContributions instance.
Return type:: MolecularEnergyContributions

encode() → dict[str, Any]

Encode the instance into a dictionary.

Get energy contribution for the given key.

If the energy contribution is not present; 0.0 is returned.

Parameters:: key (MolecularEnergyContribution | str) – Energy contribution to return value of.
Raises:: KeyError – If a given string does not correspond to an energy contribution.
Return type:: float

items() → Iterable[tuple[MolecularEnergyContribution, float]]

Get iterator over energy contribution type and value.

nuclear_repulsion() → float

Get sum of all nuclear energy contributions, i.e., nuclear repulsion.

sum_of_contributions() → float

Calculate sum of all energy contributions.

sum_of_electronic_contributions() → float

Calculate sum of all electronic energy contributions.