qrunch.chemistry.molecule.molecular_energy_contributions

Protocols for ground state problem builders.

Classes

AuxiliaryEnergyContributions	Energy values stored for reference only — not included in sum_of_contributions.
MolecularEnergyContributions	Class containing all energy contributions for ground state problems.

class AuxiliaryEnergyContributions

Bases: object

Energy values stored for reference only — not included in sum_of_contributions.

These are additional energy values that provide context about how the main energy contributions were determined, but should not be summed into the total energy.

__init__(*, projective_embedding_embedded_sub_system_mean_field_energy: float = 0.0, projective_embedding_full_system_mean_field_energy: float = 0.0, projective_embedding_embedded_mo_calculator_energy: float = 0.0) → None

Parameters:

• projective_embedding_embedded_sub_system_mean_field_energy (float)

• projective_embedding_full_system_mean_field_energy (float)

• projective_embedding_embedded_mo_calculator_energy (float)

Return type:

None

projective_embedding_embedded_mo_calculator_energy: float = 0.0

projective_embedding_embedded_sub_system_mean_field_energy: float = 0.0

projective_embedding_full_system_mean_field_energy: float = 0.0

class MolecularEnergyContributions

Bases: HasCustomEncoding

Class containing all energy contributions for ground state problems.

__init__(*, nuclear_repulsion_energy: float = 0.0, inactive_electrons_energy: float = 0.0, environment_electrons_energy: float = 0.0, auxiliary_energies: AuxiliaryEnergyContributions = <factory>) → None

Parameters:

• nuclear_repulsion_energy (float)

• inactive_electrons_energy (float)

• environment_electrons_energy (float)

• auxiliary_energies (AuxiliaryEnergyContributions)

Return type:

None

auxiliary_energies: AuxiliaryEnergyContributions

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.

Parameters:

self – The MolecularEnergyContributions instance.

Return type:

dict[str, Any]

environment_electrons_energy: float = 0.0

inactive_electrons_energy: float = 0.0

nuclear_repulsion() → float

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

Return type:

float

nuclear_repulsion_energy: float = 0.0

sum_of_contributions() → float

Calculate sum of all energy contributions.

Return type:

float

sum_of_electronic_contributions() → float

Calculate sum of all electronic energy contributions.

Return type:

float