qdk_chemistry.data.symmetry module

Single-particle symmetry types and symmetry-blocked storage primitives.

This module exposes the single-particle symmetry types used to block quantum-chemistry tensors (orbital coefficients, energies, integrals, reduced density matrices) by conserved single-particle quantum numbers, together with the symmetry-blocked tensor storage primitives (the rank/scalar variants listed below) and their index-set companion SymmetryBlockedIndexSet.

In this release only the spin axis (\(S_z\)) is populated, supporting restricted (RHF/ROHF) and unrestricted (UHF) references.

Exposed symmetry types are:

AxisName: Enumeration of single-particle symmetry axes.
axis_name_to_string(): Human-readable name for an AxisName.
SymmetryAxisValue: Abstract value carried by a single symmetry axis.
SpinValue: Concrete spin-1/2 axis value (stored as \(2 M_s\)).
SymmetryAxis: One named symmetry partition with its admissible labels.
SymmetryProduct: An ordered set of axes a basis is blocked under.
SymmetryLabel: A composite addressing key, one value per axis.

Exposed storage types are:

SymmetryBlockedScalarCount: One scalar count per symmetry sector.
SymmetryBlockedTensorRank1 / SymmetryBlockedTensorRank1Complex
SymmetryBlockedTensorRank2 / SymmetryBlockedTensorRank2Complex
SymmetryBlockedTensorRank3 / SymmetryBlockedTensorRank3Complex
SymmetryBlockedTensorRank4 / SymmetryBlockedTensorRank4Complex
SymmetryBlockedSparseMapRank4
SymmetryBlockedIndexSet

Errors are surfaced as standard Python exceptions mapped from the underlying C++ standard-library exceptions.

class qdk_chemistry.data.symmetry.AxisName

Bases: pybind11_object

Symmetry axis identifier.

Members:

Spin

Spin = <AxisName.Spin: 0>

__init__(self: qdk_chemistry.data.symmetry.AxisName, value: SupportsInt | SupportsIndex) → None

AxisName.name -> str

property value

class qdk_chemistry.data.symmetry.SpinValue

Bases: SymmetryAxisValue

Concrete spin-1/2 axis value. The stored value is 2*Ms: +1 for an alpha label, -1 for a beta label.

__init__(self: qdk_chemistry.data.symmetry.SpinValue, two_ms: SupportsInt | SupportsIndex) → None: Construct from 2*Ms (e.g. +1 for alpha, -1 for beta).

value(self: qdk_chemistry.data.symmetry.SpinValue) → int: The stored 2*Ms value.

class qdk_chemistry.data.symmetry.SymmetryAxis

Bases: DataClass

One named symmetry partition the basis is blocked under.

__init__(self: qdk_chemistry.data.symmetry.SymmetryAxis, name: qdk_chemistry.data.symmetry.AxisName, labels: collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryAxisValue], equivalent: bool) → None

admits(self: qdk_chemistry.data.symmetry.SymmetryAxis, value: qdk_chemistry.data.symmetry.SymmetryAxisValue) → bool: True iff value is one of this axis’s admissible labels.

equivalent(self: qdk_chemistry.data.symmetry.SymmetryAxis) → bool

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryAxis

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryAxis

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryAxis

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryAxis) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryAxis) → str

labels(self: qdk_chemistry.data.symmetry.SymmetryAxis) → list[qdk_chemistry.data.symmetry.SymmetryAxisValue]

name(self: qdk_chemistry.data.symmetry.SymmetryAxis) → qdk_chemistry.data.symmetry.AxisName

to_file(self: qdk_chemistry.data.symmetry.SymmetryAxis, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryAxis, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryAxis, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryAxisValue

Bases: pybind11_object

Abstract value carried by a single symmetry axis.

__init__(*args, **kwargs)

axis(self: qdk_chemistry.data.symmetry.SymmetryAxisValue) → qdk_chemistry.data.symmetry.AxisName: The axis this value belongs to.

class qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet

Bases: DataClass

Immutable set of symmetry-blocked, sorted-unique integer indices, one list per admissible SymmetryLabel of a single SymmetryProduct.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, symmetries: qdk_chemistry.data.symmetry.SymmetryProduct, extents: collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex], indices: collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, collections.abc.Sequence[SupportsInt | SupportsIndex]]) → None: Construct from a SymmetryProduct, per-label extents, and per-label index lists (each must be sorted, unique, and in range).

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet) → dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]: Per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet) → str

has(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, label: qdk_chemistry.data.symmetry.SymmetryLabel) → bool: True iff indices are stored for the given label.

indices(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, label: qdk_chemistry.data.symmetry.SymmetryLabel) → tuple: The sorted, unique indices stored for the given label, as an immutable tuple.

labels(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet) → list[qdk_chemistry.data.symmetry.SymmetryLabel]: The labels for which indices are stored.

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet) → qdk_chemistry.data.symmetry.SymmetryProduct: The SymmetryProduct this index set is blocked under.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedIndexSet, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount

Bases: DataClass

Immutable symmetry-blocked scalar. Stores one scalar value per symmetry sector as a map from a per-slot SymmetryLabel to a scalar (e.g. an electron count per spin channel).

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(1)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)'], SupportsInt | SupportsIndex]]) → None: Construct from the per-slot symmetry and a list of (labels, value) pairs. A scalar block is a single number, so no extents are required.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(1)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, filename: object) → None

value(self: qdk_chemistry.data.symmetry.SymmetryBlockedScalarCount, label: qdk_chemistry.data.symmetry.SymmetryLabel) → int: The scalar value stored for the given symmetry label.

class qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4

Bases: DataClass

Immutable rank-4 symmetry-blocked sparse map (double-valued). Each block is a dict-like map from a per-slot local-index tuple to a scalar value.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(4)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(4)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)'], collections.abc.Mapping[Annotated[collections.abc.Sequence[SupportsInt | SupportsIndex], 'FixedSize(4)'], SupportsFloat | SupportsIndex]]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs, where each block is a dict[tuple[int,int,int,int], float]. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → dict: The sparse block stored for the given per-slot labels, as a dict[tuple[int,int,int,int], float].

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(4)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4

get(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)'], idx: Annotated[collections.abc.Sequence[SupportsInt | SupportsIndex], 'FixedSize(4)']) → float: Single-entry lookup; returns 0.0 if the entry is absent.

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → int: Total number of stored blocks (including aliases).

num_entries(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → int: Total number of stored sparse entries across all blocks.

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedSparseMapRank4, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(1)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(1)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)'], Annotated[numpy.typing.ArrayLike, numpy.float64, '[m, 1]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)']) → Annotated[numpy.typing.NDArray[numpy.float64], '[m, 1]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(1)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(1)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(1)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)'], Annotated[numpy.typing.ArrayLike, numpy.complex128, '[m, 1]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)']) → Annotated[numpy.typing.NDArray[numpy.complex128], '[m, 1]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(1)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(1)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank1Complex, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(2)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(2)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)'], Annotated[numpy.typing.ArrayLike, numpy.float64, '[m, n]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)']) → Annotated[numpy.typing.NDArray[numpy.float64], '[m, n]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(2)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(2)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(2)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)'], Annotated[numpy.typing.ArrayLike, numpy.complex128, '[m, n]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)']) → Annotated[numpy.typing.NDArray[numpy.complex128], '[m, n]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(2)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(2)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank2Complex, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(3)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(3)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)'], Annotated[numpy.typing.ArrayLike, numpy.float64, '[m, n]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)']) → Annotated[numpy.typing.NDArray[numpy.float64], '[m, n]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(3)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(3)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(3)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)'], Annotated[numpy.typing.ArrayLike, numpy.complex128, '[m, n]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)']) → Annotated[numpy.typing.NDArray[numpy.complex128], '[m, n]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(3)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(3)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank3Complex, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(4)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(4)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)'], Annotated[numpy.typing.ArrayLike, numpy.float64, '[m, 1]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → Annotated[numpy.typing.NDArray[numpy.float64], '[m, 1]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(4)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex

Bases: DataClass

Immutable symmetry-blocked dense tensor. Stores the non-zero symmetry sectors of a tensor as a map from per-slot SymmetryLabel tuples to dense numpy blocks.

__init__(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, symmetries: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryProduct], 'FixedSize(4)'], extents: Annotated[collections.abc.Sequence[collections.abc.Mapping[qdk_chemistry.data.symmetry.SymmetryLabel, SupportsInt | SupportsIndex]], 'FixedSize(4)'], blocks: collections.abc.Sequence[tuple[Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)'], Annotated[numpy.typing.ArrayLike, numpy.complex128, '[m, 1]']]]) → None: Construct from per-slot symmetries, per-slot extents, and a list of (labels, block) pairs. Orbit-equivalent sectors that share the same supplied block are auto-aliased.

block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → Annotated[numpy.typing.NDArray[numpy.complex128], '[m, 1]']: The dense numpy block stored for the given per-slot labels.

extents(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex) → Annotated[list[dict[qdk_chemistry.data.symmetry.SymmetryLabel, int]], 'FixedSize(4)']: Per-slot per-label extents.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex) → str

has_block(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, labels: Annotated[collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryLabel], 'FixedSize(4)']) → bool: True iff a block is stored for the given per-slot labels.

num_blocks(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex) → int: Total number of stored blocks (including aliases).

symmetries(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex) → list[qdk_chemistry.data.symmetry.SymmetryProduct]: Per-slot SymmetryProduct instances.

to_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryBlockedTensorRank4Complex, filename: object) → None

class qdk_chemistry.data.symmetry.SymmetryLabel

Bases: pybind11_object

A composite addressing key: one SymmetryAxisValue per axis.

__init__(self: qdk_chemistry.data.symmetry.SymmetryLabel, values: collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryAxisValue]) → None

get(self: qdk_chemistry.data.symmetry.SymmetryLabel, axis: qdk_chemistry.data.symmetry.AxisName) → qdk_chemistry.data.symmetry.SymmetryAxisValue: The value carried for the given axis.

has(self: qdk_chemistry.data.symmetry.SymmetryLabel, axis: qdk_chemistry.data.symmetry.AxisName) → bool: True iff this label carries a value for the given axis.

class qdk_chemistry.data.symmetry.SymmetryProduct

Bases: DataClass

A SymmetryProduct: the ordered set of axes a basis is blocked under, together with their admissible labels and equivalence flags.

__init__(self: qdk_chemistry.data.symmetry.SymmetryProduct, axes: collections.abc.Sequence[qdk_chemistry.data.symmetry.SymmetryAxis]) → None

axes(self: qdk_chemistry.data.symmetry.SymmetryProduct) → list[qdk_chemistry.data.symmetry.SymmetryAxis]

axis(self: qdk_chemistry.data.symmetry.SymmetryProduct, name: qdk_chemistry.data.symmetry.AxisName) → qdk_chemistry.data.symmetry.SymmetryAxis: Access the axis with the given name.

static from_file(filename: object, type: str) → qdk_chemistry.data.symmetry.SymmetryProduct

static from_hdf5_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryProduct

static from_json_file(filename: object) → qdk_chemistry.data.symmetry.SymmetryProduct

get_data_type_name(self: qdk_chemistry.data.symmetry.SymmetryProduct) → str

get_summary(self: qdk_chemistry.data.symmetry.SymmetryProduct) → str

has_axis(self: qdk_chemistry.data.symmetry.SymmetryProduct, name: qdk_chemistry.data.symmetry.AxisName) → bool: True iff an axis with the given name exists in this SymmetryProduct.

to_file(self: qdk_chemistry.data.symmetry.SymmetryProduct, filename: object, type: str) → None

to_hdf5_file(self: qdk_chemistry.data.symmetry.SymmetryProduct, filename: object) → None

to_json_file(self: qdk_chemistry.data.symmetry.SymmetryProduct, filename: object) → None

qdk_chemistry.data.symmetry.axis_name_to_string(axis: qdk_chemistry.data.symmetry.AxisName) → str: Human-readable name for an AxisName.

qdk_chemistry.data.symmetry.spin_index_set(num_modes, alpha, beta, *, equivalent=True)[source]

Build a spin-resolved SymmetryBlockedIndexSet from alpha/beta index lists.

Return type:

SymmetryBlockedIndexSet

Parameters:

num_modes (int) – Universe size (total number of orbitals per spin channel).
alpha (Sequence[int]) – Sorted active/inactive indices for the alpha channel.
beta (Sequence[int]) – Sorted active/inactive indices for the beta channel.
equivalent (bool) – Whether the spin axis labels share storage (restricted).

Returns:

A SymmetryBlockedIndexSet carrying the spin symmetry and per-channel indices.