qrunch.chemistry.molecular_orbital_calculators.mean_field.mean_field_protocols

Contains the interface for the mean-field chemistry calculators.

Classes

MeanFieldCalculator

Protocol class for a mean-field calculator.

class MeanFieldCalculator

Bases: MolecularOrbitalCalculator, HasMetadataHashMethod, Protocol

Protocol class for a mean-field calculator.

__init__(*args, **kwargs)

effective_potential(molecular_configuration: MolecularConfiguration, density_operator: UnrestrictedDensityOperator) → UnrestrictedElectronPotential

effective_potential(molecular_configuration: MolecularConfiguration, density_operator: RestrictedDensityOperator) → RestrictedElectronPotential

Calculate the effective potential.

Parameters:

• molecular_configuration (MolecularConfiguration) – Molecular configuration to calculate the effective potential from.

• density_operator (UnrestrictedDensityOperator | RestrictedDensityOperator) – Density operator to calculate the effective potential from.

Return type:

UnrestrictedElectronPotential | RestrictedElectronPotential

solve_restricted(molecular_configuration: MolecularConfiguration, initial_guess: RestrictedDensityOperator | None = None, additional_potential: RestrictedElectronPotential | None = None) → RestrictedMolecularOrbitalCalculatorResult

Run the mean-field problem in the restricted version.

Parameters:

• molecular_configuration (MolecularConfiguration) – Input molecule configuration.

• initial_guess (RestrictedDensityOperator | None) – Initial guess for the density matrix. The number of electrons is inferred from this guess.

• additional_potential (RestrictedElectronPotential | None) – Additional potential which will be added to the single electron hamiltonian.

Return type:

RestrictedMolecularOrbitalCalculatorResult

solve_unrestricted(molecular_configuration: MolecularConfiguration, initial_guess: UnrestrictedDensityOperator | None = None, additional_potential: UnrestrictedElectronPotential | None = None) → UnrestrictedMolecularOrbitalCalculatorResult

Run the mean-field problem in the unrestricted version.

Parameters:

• molecular_configuration (MolecularConfiguration) – Input molecule configuration.

• initial_guess (UnrestrictedDensityOperator | None) – Initial guess for the density matrix. The number of electrons is inferred from this guess.

• additional_potential (UnrestrictedElectronPotential | None) – Additional potential which will be added to the single electron hamiltonian.

Return type:

UnrestrictedMolecularOrbitalCalculatorResult

total_energy(molecular_configuration: MolecularConfiguration, density_operator: UnrestrictedDensityOperator, additional_potential: UnrestrictedElectronPotential | None = None) → float

total_energy(molecular_configuration: MolecularConfiguration, density_operator: RestrictedDensityOperator, additional_potential: RestrictedElectronPotential | None = None) → float

Calculate the total energy.

Parameters:

• molecular_configuration (MolecularConfiguration) – Molecular configuration to calculate the total energy from.

• density_operator (UnrestrictedDensityOperator | RestrictedDensityOperator) – Density operator to calculate the total energy from.

• additional_potential (UnrestrictedElectronPotential | RestrictedElectronPotential | None) – Additional potential which will be added to the single electron hamiltonian.

Return type:

float