qxmt.hamiltonians.energy_data module

qxmt.hamiltonians.energy_data module#

Energy data structures for quantum chemistry calculations.

class qxmt.hamiltonians.energy_data.ReferenceEnergies(*, hf_energy=None, casci_energy=None, casscf_energy=None, fci_energy=None)

Bases: BaseModel

Data structure for storing reference energies from quantum chemistry calculations.

This class encapsulates all the reference energies computed during quantum chemistry calculations, providing a clean interface for accessing and managing energy values.

Parameters:

  • hf_energy (float | None)

  • casci_energy (float | None)

  • casscf_energy (float | None)

  • fci_energy (float | None)

hf_energy

Hartree-Fock energy (mean-field ground state).

Type:

float | None

casci_energy

Complete Active Space Configuration Interaction energy.

Type:

float | None

casscf_energy

Complete Active Space Self-Consistent Field energy.

Type:

float | None

fci_energy

Full Configuration Interaction energy (exact ground state).

Type:

float | None

casci_energy: float | None
casscf_energy: float | None
fci_energy: float | None
hf_energy: float | None
model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

to_dict()
Return type:

dict[str, float | None]