qrunch.chemistry.calculators.tools.initial_ansatz.initial_ansatz_sub_creator

Sub-creator for choosing an initial ansatz builder on a parent creator.

Classes

InitialAnsatzBuilderSubCreator

Creator for setting an initial ansatz builder on a parent creator.
class InitialAnsatzBuilderSubCreator

Bases: Generic[T]

Creator for setting an initial ansatz builder on a parent creator.

__init__(parent: T, field_name: str) → None

Initialize the initial ansatz builder sub-creator.

Parameters:

  • parent (T) – The parent creator to which the initial ansatz builder will be assigned.

  • field_name (str) – The name of the field in the parent creator.

Return type:

None

hartree_fock() → T

Use the Hartree-Fock ansatz as the initial state.

Return type:

T

moller_plesset_2(mp2_options: MollerPlesset2GroundStateProblemCalculatorOptions | None = None, beam_search_options: FixedParticleNumberStatePrepBeamSearchOptions | None = None, amplitude_threshold: float = 1e-08) → T

Use the Møller-Plesset 2nd order (MP2) ansatz as the initial state.

Parameters:

  • mp2_options (MollerPlesset2GroundStateProblemCalculatorOptions | None) – Options forwarded to the MP2 calculator used for computing t2 amplitudes. None uses default options.

  • beam_search_options (FixedParticleNumberStatePrepBeamSearchOptions | None) – Options controlling the beam search circuit synthesis. None uses default options.

  • amplitude_threshold (float) – Amplitudes with absolute value below this are ignored when constructing the MP2 wavefunction from t2 amplitudes.

Return type:

T