qdk_chemistry.algorithms.population_analysis module

Public entry point for population analysis algorithms.

class qdk_chemistry.algorithms.population_analysis.PopulationAnalyzer

Bases: pybind11_object

Base class for particle population analysis algorithms.

Population analyzers take a Wavefunction and return a list of per-center populations in center order.

__init__(self: qdk_chemistry.algorithms.PopulationAnalyzer) → None

Create a population analyzer.

aliases(self: qdk_chemistry.algorithms.PopulationAnalyzer) → list[str]

Return all registered names for the implementation.

hash(self: qdk_chemistry.algorithms.PopulationAnalyzer, input: qdk_chemistry.data.Wavefunction) → str

Compute a deterministic content hash for a population analysis run.

name(self: qdk_chemistry.algorithms.PopulationAnalyzer) → str

Return the implementation name.

run(self: qdk_chemistry.algorithms.PopulationAnalyzer, input: qdk_chemistry.data.Wavefunction) → list[float]

Compute per-center populations.

Parameters:

input – Wavefunction to analyze.

Returns:

Per-center populations in center order.

Return type:

list[float]

settings(self: qdk_chemistry.algorithms.PopulationAnalyzer) → qdk_chemistry.data.Settings

Return the analyzer settings.

type_name(self: qdk_chemistry.algorithms.PopulationAnalyzer) → str

Return the algorithm type name.

class qdk_chemistry.algorithms.population_analysis.QdkPopulationAnalyzer

Bases: PopulationAnalyzer

Internal QDK population analyzer.

__init__(self: qdk_chemistry.algorithms.QdkPopulationAnalyzer) → None

Create a QDK population analyzer.

run(self: qdk_chemistry.algorithms.PopulationAnalyzer, input: qdk_chemistry.data.Wavefunction) → list[float]

Compute per-center populations.

Parameters:

input – Wavefunction to analyze.

Returns:

Per-center populations in center order.

Return type:

list[float]