Symmetry and permutational utilities.

ebcc.util.permutations.factorial(n)

Return the factorial of n.

Source code in ebcc/util/permutations.py
def factorial(n: int) -> int:
    """Return the factorial of `n`."""
    if n in (0, 1):
        return 1
    else:
        return n * factorial(n - 1)

ebcc.util.permutations.permute_string(string, permutation)

Permute a string.

Parameters:
  • string (str) –

    String to permute.

  • permutation (tuple[int, ...]) –

    Permutation to apply.

Returns:
  • str

    Permuted string.

Examples:

>>> permute_string("abcd", (2, 0, 3, 1))
"cbda"
Source code in ebcc/util/permutations.py
def permute_string(string: str, permutation: tuple[int, ...]) -> str:
    """Permute a string.

    Args:
        string: String to permute.
        permutation: Permutation to apply.

    Returns:
        Permuted string.

    Examples:
        >>> permute_string("abcd", (2, 0, 3, 1))
        "cbda"
    """
    return "".join([string[i] for i in permutation])

ebcc.util.permutations.tril_indices_ndim(n, dims, include_diagonal=False)

Return lower triangular indices for a multidimensional array.

Parameters:
  • n (int) –

    Size of each dimension.

  • dims (int) –

    Number of dimensions.

  • include_diagonal (Optional[bool], default: False ) –

    If True, include diagonal elements.

Returns:
  • tuple[NDArray[int64], ...]

    Lower triangular indices for each dimension.

Source code in ebcc/util/permutations.py
def tril_indices_ndim(
    n: int, dims: int, include_diagonal: Optional[bool] = False
) -> tuple[NDArray[int64], ...]:
    """Return lower triangular indices for a multidimensional array.

    Args:
        n: Size of each dimension.
        dims: Number of dimensions.
        include_diagonal: If True, include diagonal elements.

    Returns:
        Lower triangular indices for each dimension.
    """
    ranges = [np.arange(n)] * dims
    if dims == 1:
        return (ranges[0],)
    # func: Callable[[Any, ...], Any] = np.greater_equal if include_diagonal else np.greater

    slices = [tuple(slice(None) if i == j else None for i in range(dims)) for j in range(dims)]

    casted = [rng[ind] for rng, ind in zip(ranges, slices)]
    if include_diagonal:
        mask = functools.reduce(
            lambda x, y: x & y, map(lambda x, y: x >= y, casted[:-1], casted[1:])
        )
    else:
        mask = functools.reduce(
            lambda x, y: x & y, map(lambda x, y: x > y, casted[:-1], casted[1:])
        )

    tril = tuple(
        np.broadcast_to(inds, mask.shape)[mask] for inds in np.indices(mask.shape, sparse=True)
    )

    return tril

ebcc.util.permutations.ntril_ndim(n, dims, include_diagonal=False)

Return len(tril_indices_ndim(n, dims, include_diagonal)).

Source code in ebcc/util/permutations.py
def ntril_ndim(n: int, dims: int, include_diagonal: Optional[bool] = False) -> int:
    """Return `len(tril_indices_ndim(n, dims, include_diagonal))`."""

    # FIXME hack until this function is fixed:
    if include_diagonal:
        return sum(1 for tup in itertools.combinations_with_replacement(range(n), dims))
    else:
        return sum(1 for tup in itertools.combinations(range(n), dims))

    offset = int(include_diagonal)
    out = 1

    for i in range(dims):
        out *= n + offset
        offset -= 1

    out //= factorial(dims)

    return out

ebcc.util.permutations.generate_spin_combinations(n, excited=False, unique=False)

Generate combinations of spin components for a given number of occupied and virtual axes.

Parameters:
  • n (int) –

    Order of cluster amplitude.

  • excited (Optional[bool], default: False ) –

    If True, treat the amplitudes as excited.

  • unique (Optional[bool], default: False ) –

    If True, return only unique combinations.

Returns:
  • None

    List of spin combinations.

Examples:

>>> generate_spin_combinations(1)
['aa', 'bb']
>>> generate_spin_combinations(2)
['aaaa', 'abab', 'baba', 'bbbb']
>>> generate_spin_combinations(2, excited=True)
['aaa', 'aba', 'bab', 'bbb']
>>> generate_spin_combinations(2, unique=True)
['aaaa', 'abab', 'bbbb']
Source code in ebcc/util/permutations.py
def generate_spin_combinations(
    n: int, excited: Optional[bool] = False, unique: Optional[bool] = False
) -> Generator[str, None, None]:
    """Generate combinations of spin components for a given number of occupied and virtual axes.

    Args:
        n: Order of cluster amplitude.
        excited: If True, treat the amplitudes as excited.
        unique: If True, return only unique combinations.

    Returns:
        List of spin combinations.

    Examples:
        >>> generate_spin_combinations(1)
        ['aa', 'bb']
        >>> generate_spin_combinations(2)
        ['aaaa', 'abab', 'baba', 'bbbb']
        >>> generate_spin_combinations(2, excited=True)
        ['aaa', 'aba', 'bab', 'bbb']
        >>> generate_spin_combinations(2, unique=True)
        ['aaaa', 'abab', 'bbbb']
    """
    if unique:
        check = set()

    for tup in itertools.product(("a", "b"), repeat=n):
        comb = "".join(list(tup) * 2)
        if excited:
            comb = comb[:-1]

        if unique:
            sorted_comb = "".join(sorted(comb[:n])) + "".join(sorted(comb[n:]))
            if sorted_comb in check:
                continue
            check.add(sorted_comb)

            if not excited:  # FIXME
                nab = (comb[:n].count("a"), comb[:n].count("b"))
                if nab == (n // 2, n - n // 2):
                    comb = ("ab" * n)[:n] * 2
                elif nab == (n - n // 2, n // 2):
                    comb = ("ba" * n)[:n] * 2

        yield comb

ebcc.util.permutations.permutations_with_signs(seq)

Return permutations of a sequence with a sign indicating the number of swaps.

The sign is equal to +1 for an even number of swaps, and -1 for an odd number of swaps.

Parameters:
  • seq (Iterable[Any]) –

    Sequence to permute.

Returns:
  • list[tuple[Any, int]]

    List of tuples of the form (permuted, sign).

Source code in ebcc/util/permutations.py
def permutations_with_signs(seq: Iterable[Any]) -> list[tuple[Any, int]]:
    """Return permutations of a sequence with a sign indicating the number of swaps.

    The sign is equal to +1 for an even number of swaps, and -1 for an odd number of swaps.

    Args:
        seq: Sequence to permute.

    Returns:
        List of tuples of the form (permuted, sign).
    """

    def _permutations(seq: list[Any]) -> list[list[Any]]:
        if not seq:
            return [[]]

        items = []
        for i, item in enumerate(_permutations(seq[:-1])):
            if i % 2 == 1:
                inds = range(len(item) + 1)
            else:
                inds = range(len(item), -1, -1)
            items += [item[:i] + seq[-1:] + item[i:] for i in inds]

        return items

    return [(item, -1 if i % 2 else 1) for i, item in enumerate(_permutations(list(seq)))]

ebcc.util.permutations.get_symmetry_factor(*numbers)

Get a value corresponding to the factor from the neglection of symmetry in repeated indices.

Parameters:
  • numbers (int, default: () ) –

    Multiplicity of each distinct degree of freedom.

Returns:
  • float

    Symmetry factor.

Examples:

>>> get_symmetry_factor(1, 1)
1.0
>>> get_symmetry_factor(2, 2)
0.25
>>> get_symmetry_factor(3, 2, 1)
0.125
Source code in ebcc/util/permutations.py
def get_symmetry_factor(*numbers: int) -> float:
    """Get a value corresponding to the factor from the neglection of symmetry in repeated indices.

    Args:
        numbers: Multiplicity of each distinct degree of freedom.

    Returns:
        Symmetry factor.

    Examples:
        >>> get_symmetry_factor(1, 1)
        1.0
        >>> get_symmetry_factor(2, 2)
        0.25
        >>> get_symmetry_factor(3, 2, 1)
        0.125
    """
    ntot = 0
    for n in numbers:
        ntot += max(0, n - 1)
    return 1.0 / (2.0**ntot)

ebcc.util.permutations.antisymmetrise_array(v, axes=None)

Antisymmetrise an array.

Parameters:
  • v (NDArray[T]) –

    Array to antisymmetrise.

  • axes (Optional[tuple[int, ...]], default: None ) –

    Axes to antisymmetrise over.

Returns:
  • NDArray[T]

    Antisymmetrised array.

Source code in ebcc/util/permutations.py
def antisymmetrise_array(v: NDArray[T], axes: Optional[tuple[int, ...]] = None) -> NDArray[T]:
    """Antisymmetrise an array.

    Args:
        v: Array to antisymmetrise.
        axes: Axes to antisymmetrise over.

    Returns:
        Antisymmetrised array.
    """
    if axes is None:
        axes = tuple(range(v.ndim))
    v_as = np.zeros(v.shape, dtype=v.dtype)

    for perm, sign in permutations_with_signs(axes):
        transpose = list(range(v.ndim))
        for i, ax in enumerate(transpose):
            if ax in axes:
                j = axes.index(ax)
                transpose[i] = perm[j]
        v_as += sign * v.transpose(transpose).copy()

    return v_as

ebcc.util.permutations.is_mixed_spin(spin)

Return a boolean indicating if a list of spins is mixed.

Source code in ebcc/util/permutations.py
def is_mixed_spin(spin: Iterable[Hashable]) -> bool:
    """Return a boolean indicating if a list of spins is mixed."""
    return len(set(spin)) != 1

ebcc.util.permutations.combine_subscripts(*subscripts, sizes=None)

Combine subscripts into new unique subscripts for functions such as compress_axes.

For example, one may wish to compress an amplitude according to both occupancy and spin signatures.

The output string of this function has the same length as the input subscripts, where the ith character is an arbitrary character chosen such that it is unique for a unique value of tuple(s[i] for s in subscripts) among other values of i.

This function also returns a dictionary indicating the size of each new character in the subscript according to the size of the corresponding original character in the dictionary sizes.

Parameters:
  • subscripts (str, default: () ) –

    Subscripts to combine.

  • sizes (Optional[dict[tuple[str, ...], int]], default: None ) –

    Dictionary of sizes for each index.

Returns:
  • tuple[str, dict[str, int]]

    New subscript, with a dictionary of sizes of each new index.

Source code in ebcc/util/permutations.py
def combine_subscripts(
    *subscripts: str,
    sizes: Optional[dict[tuple[str, ...], int]] = None,
) -> tuple[str, dict[str, int]]:
    """Combine subscripts into new unique subscripts for functions such as `compress_axes`.

    For example, one may wish to compress an amplitude according to both
    occupancy and spin signatures.

    The output string of this function has the same length as the input
    subscripts, where the `i`th character is an arbitrary character chosen
    such that it is unique for a unique value of
    `tuple(s[i] for s in subscripts)` among other values of `i`.

    This function also returns a dictionary indicating the size of each new character in the
    subscript according to the size of the corresponding original character in the dictionary
    `sizes`.

    Args:
        subscripts: Subscripts to combine.
        sizes: Dictionary of sizes for each index.

    Returns:
        New subscript, with a dictionary of sizes of each new index.
    """
    if len(set(len(s) for s in subscripts)) != 1:
        raise ValueError("Subscripts must be of the same length.")

    char_map: dict[tuple[str, ...], str] = {}
    new_subscript = ""
    new_sizes: dict[str, int] = {}
    j = 0
    for i in range(len(subscripts[0])):
        key = tuple(s[i] for s in subscripts)
        if key not in char_map:
            if j == 91:
                raise ValueError("Too many unique characters.")
            char_map[key] = chr(97 + j)
            j += 1
            if j == 123:
                j = 65
        new_subscript += char_map[key]
        if sizes:
            new_sizes[char_map[key]] = sizes[key]

    return new_subscript, new_sizes

ebcc.util.permutations.compress_axes(subscript, array, include_diagonal=False)

Compress an array into lower-triangular representations using an einsum-like input.

Parameters:
  • subscript (str) –

    Subscript for the input array.

  • array (NDArray[T]) –

    Array to compress.

  • include_diagonal (Optional[bool], default: False ) –

    Whether to include the diagonal elements of the input array in the output array.

Returns:
  • NDArray[T]

    Compressed array.

Examples:

>>> t2 = np.zeros((4, 4, 10, 10))
>>> compress_axes("iiaa", t2).shape
(6, 45)
Source code in ebcc/util/permutations.py
def compress_axes(
    subscript: str, array: NDArray[T], include_diagonal: Optional[bool] = False
) -> NDArray[T]:
    """Compress an array into lower-triangular representations using an einsum-like input.

    Args:
        subscript: Subscript for the input array.
        array: Array to compress.
        include_diagonal: Whether to include the diagonal elements of the input array in the output
            array.

    Returns:
        Compressed array.

    Examples:
        >>> t2 = np.zeros((4, 4, 10, 10))
        >>> compress_axes("iiaa", t2).shape
        (6, 45)
    """
    # TODO out
    # TODO can this be OpenMP parallel?

    assert "->" not in subscript

    # Substitute the input characters so that they are ordered:
    subs = {}
    i = 0
    for char in subscript:
        if char not in subs:
            subs[char] = chr(97 + i)
            i += 1
    subscript = "".join([subs[s] for s in subscript])

    # Reshape array so that all axes of the same character are adjacent:
    arg = tuple(np.argsort(list(subscript)))
    array = array.transpose(arg)
    subscript = permute_string(subscript, arg)

    # Reshape array so that all axes of the same character are flattened:
    sizes: dict[str, int] = {}
    for char, n in zip(subscript, array.shape):
        if char in sizes:
            assert sizes[char] == n
        else:
            sizes[char] = n
    array = array.reshape([sizes[char] ** subscript.count(char) for char in sorted(set(subscript))])

    # For each axis type, get the necessary lower-triangular indices:
    indices_ndim = [
        tril_indices_ndim(sizes[char], subscript.count(char), include_diagonal=include_diagonal)
        for char in sorted(set(subscript))
    ]
    indices = [
        np.ravel_multi_index(ind, (sizes[char],) * subscript.count(char))
        for ind, char in zip(indices_ndim, sorted(set(subscript)))
    ]

    # Apply the indices:
    indices = [
        ind[tuple(None if i != j else slice(None) for i in range(len(indices)))]
        for j, ind in enumerate(indices)
    ]
    array_flat: NDArray[T] = array[tuple(indices)]

    return array_flat

ebcc.util.permutations.decompress_axes(subscript, array_flat, shape=None, include_diagonal=False, symmetry=None, out=None)

Reverse operation of compress_axes, subscript input is the same.

One of shape or out must be passed.

Parameters:
  • subscript (str) –

    Subscript for the output array.

  • array_flat (NDArray[T]) –

    Array to decompress.

  • shape (Optional[tuple[int, ...]], default: None ) –

    Shape of the output array. Must be passed if out is None.

  • include_diagonal (Optional[bool], default: False ) –

    Whether to include the diagonal elements of the output array in the input array.

  • symmetry (Optional[str], default: None ) –

    Symmetry of the output array, with a "+" indicating symmetry and "-" indicating antisymmetry for each dimension in the decompressed array.

  • out (Optional[NDArray[T]], default: None ) –

    Output array. If None, a new array is created, and shape must be passed.

Returns:
  • NDArray[T]

    Decompressed array.

Source code in ebcc/util/permutations.py
def decompress_axes(
    subscript: str,
    array_flat: NDArray[T],
    shape: Optional[tuple[int, ...]] = None,
    include_diagonal: Optional[bool] = False,
    symmetry: Optional[str] = None,
    out: Optional[NDArray[T]] = None,
) -> NDArray[T]:
    """Reverse operation of `compress_axes`, subscript input is the same.

    One of `shape` or `out` must be passed.

    Args:
        subscript: Subscript for the output array.
        array_flat: Array to decompress.
        shape: Shape of the output array. Must be passed if `out` is `None`.
        include_diagonal: Whether to include the diagonal elements of the output array in the input
            array.
        symmetry: Symmetry of the output array, with a "+" indicating symmetry and "-" indicating
            antisymmetry for each dimension in the decompressed array.
        out: Output array. If `None`, a new array is created, and `shape` must be passed.

    Returns:
        Decompressed array.
    """

    assert "->" not in subscript
    assert shape is not None or out is not None

    # Get symmetry string if needed:
    if symmetry is None:
        symmetry = "-" * len(subscript)

    # Initialise decompressed array
    if out is None:
        if shape is None:
            raise ValueError("One of `shape` or `out` must be passed.")
        array = np.zeros(shape, dtype=array_flat.dtype)
    else:
        array = out
        out[:] = 0.0

    # Substitute the input characters so that they are ordered:
    subs = {}
    i = 0
    for char in subscript:
        if char not in subs:
            subs[char] = chr(97 + i)
            i += 1
    subscript = "".join([subs[s] for s in subscript])

    # Reshape array so that all axes of the same character are adjacent:
    arg = tuple(np.argsort(list(subscript)))
    array = array.transpose(arg)
    subscript = permute_string(subscript, arg)

    # Reshape array so that all axes of the same character are flattened:
    sizes: dict[str, int] = {}
    for char, n in zip(subscript, array.shape):
        if char in sizes:
            assert sizes[char] == n
        else:
            sizes[char] = n
    array = array.reshape([sizes[char] ** subscript.count(char) for char in sorted(set(subscript))])

    # Check the symmetry string, and compress it:
    n = 0
    symmetry_compressed = ""
    for char in sorted(set(subscript)):
        assert len(set(symmetry[n : n + subscript.count(char)])) == 1
        symmetry_compressed += symmetry[n]
        n += subscript.count(char)

    # For each axis type, get the necessary lower-triangular indices:
    indices = [
        tril_indices_ndim(sizes[char], subscript.count(char), include_diagonal=include_diagonal)
        for char in sorted(set(subscript))
    ]

    # Iterate over permutations with signs:
    for tup in itertools.product(*[permutations_with_signs(ind) for ind in indices]):
        indices_perm, signs = zip(*tup)
        signs = tuple(s if symm == "-" else 1 for s, symm in zip(signs, symmetry_compressed))

        # Apply the indices:
        indices_perm = tuple(
            np.ravel_multi_index(ind, (sizes[char],) * subscript.count(char))
            for ind, char in zip(indices_perm, sorted(set(subscript)))
        )
        indices_perm = tuple(
            ind[tuple(None if i != j else slice(None) for i in range(len(indices_perm)))]
            for j, ind in enumerate(indices_perm)
        )
        array[indices_perm] = array_flat.reshape(array[indices_perm].shape) * util.prod(signs)

    # Reshape array to non-flattened format
    array = array.reshape(
        sum([(sizes[char],) * subscript.count(char) for char in sorted(set(subscript))], tuple())
    )

    # Undo transpose:
    arg = tuple(np.argsort(arg))
    array = array.transpose(arg)

    return array

ebcc.util.permutations.get_compressed_size(subscript, **sizes)

Get the size of a compressed representation of a matrix based on the subscript input.

Parameters:
  • subscript (str) –

    Subscript for the output array. See compressed_axes for details.

  • **sizes (int, default: {} ) –

    Sizes of each character in the subscript.

Returns:
  • int

    Size of the compressed representation of the array.

Examples:

>>> get_compressed_size("iiaa", i=5, a=3)
30
Source code in ebcc/util/permutations.py
def get_compressed_size(subscript: str, **sizes: int) -> int:
    """Get the size of a compressed representation of a matrix based on the subscript input.

    Args:
        subscript: Subscript for the output array. See `compressed_axes` for details.
        **sizes: Sizes of each character in the subscript.

    Returns:
        Size of the compressed representation of the array.

    Examples:
        >>> get_compressed_size("iiaa", i=5, a=3)
        30
    """
    n = 1
    for char in set(subscript):
        dims = subscript.count(char)
        n *= ntril_ndim(sizes[char], dims)
    return n

ebcc.util.permutations.symmetrise(subscript, array, symmetry=None, apply_factor=True)

Enforce a symmetry in an array.

Parameters:
  • subscript (str) –

    Subscript for the input array.

  • array (NDArray[T]) –

    Array to symmetrise.

  • symmetry (Optional[str], default: None ) –

    Symmetry of the output array, with a "+" indicating symmetry and "-" indicating antisymmetry for each dimension in the decompressed array.

  • apply_factor (Optional[bool], default: True ) –

    Whether to apply a factor to the output array, to account for the symmetry.

Returns:
  • NDArray[T]

    Symmetrised array.

Source code in ebcc/util/permutations.py
def symmetrise(
    subscript: str,
    array: NDArray[T],
    symmetry: Optional[str] = None,
    apply_factor: Optional[bool] = True,
) -> NDArray[T]:
    """Enforce a symmetry in an array.

    Args:
        subscript: Subscript for the input array.
        array: Array to symmetrise.
        symmetry: Symmetry of the output array, with a "+" indicating symmetry and "-" indicating
            antisymmetry for each dimension in the decompressed array.
        apply_factor: Whether to apply a factor to the output array, to account for the symmetry.

    Returns:
        Symmetrised array.
    """
    # Substitute the input characters so that they are ordered:
    subs = {}
    i = 0
    for char in subscript:
        if char not in subs:
            subs[char] = chr(97 + i)
            i += 1
    subscript = "".join([subs[s] for s in subscript])

    # Check the symmetry string, and compress it:
    if symmetry is None:
        symmetry = "-" * len(subscript)
    n = 0
    symmetry_compressed = ""
    for char in sorted(set(subscript)):
        assert len(set(symmetry[n : n + subscript.count(char)])) == 1
        symmetry_compressed += symmetry[n]
        n += subscript.count(char)

    # Iterate over permutations and signs:
    array_as = np.zeros(array.shape, dtype=array.dtype)
    groups = tuple(sorted(set(zip(sorted(set(subscript)), symmetry_compressed))))  # don't ask
    inds = [tuple(i for i, s in enumerate(subscript) if s == char) for char, symm in groups]
    for tup in itertools.product(*(permutations_with_signs(ind) for ind in inds)):
        perms, signs = zip(*tup)
        perm = list(range(len(subscript)))
        for inds_part, perms_part in zip(inds, perms):
            for i, p in zip(inds_part, perms_part):
                perm[i] = p
        sign = util.prod(signs) if symmetry[perm[0]] == "-" else 1
        array_as = array_as + sign * array.transpose(perm)

    if apply_factor:
        # Apply factor
        sizes = [subscript.count(s) for s in sorted(set(subscript))]
        array_as = array_as * get_symmetry_factor(*sizes)

    return array_as

ebcc.util.permutations.unique(lst)

Get unique elements of a list.

Source code in ebcc/util/permutations.py
def unique(lst: list[Hashable]) -> list[Hashable]:
    """Get unique elements of a list."""
    done = set()
    out = []
    for el in lst:
        if el not in done:
            out.append(el)
            done.add(el)
    return out