qrunch.chemistry.ground_state_problem.calculators.tools.excitations.excitation_gate_pool

Generate a gate pool from particle-hole excitations for VQE.

Classes

ExcitationGatePool

Class defining the excitation gate pool.

class ExcitationGatePool

Bases: ExcitationGatePoolProtocol

Class defining the excitation gate pool.

__init__(excitations: Excitations) → None

Initialize the ExcitationGatePool.

The gate pool will contain excitation gate pool operators corresponding to the provided excitations.

Parameters:

excitations (Excitations) – Excitations to use in the creation of the gate pool.

Return type:

None

get_excitation_config() → ExcitationPoolConfiguration

Return the electron configuration parameters for the combined Rust pipeline.

Return type:

ExcitationPoolConfiguration

iter_batched_indices_fast(batch_size: int, excluded_indices: set[tuple[int, ...]] | None = None) → Generator[dict[SingleExcitationGatePoolOperator | DoubleExcitationGatePoolOperator, tuple[int, ...]], None, None]

Iterate through excitation indices in batches using fast Rust generation.

This method generates indices using Rust and yields pre-built dictionaries of gate pool operators mapped to their index tuples. Batching is done in a tight loop, avoiding per-item overhead in the caller.

Parameters:

• batch_size (int) – Maximum number of operators per yielded batch.

• excluded_indices (set[tuple[int, ...]] | None) – Set of index tuples to exclude from iteration.

Yields:

Dictionary mapping gate pool operators to their index tuples, with at most batch_size entries per yielded dict.

Return type:

Generator[dict[SingleExcitationGatePoolOperator | DoubleExcitationGatePoolOperator, tuple[int, …]], None, None]

supports_fast_index_generation() → bool

Check if fast Rust-based index generation is supported for this gate pool.

Return type:

bool