qrunch.common.arrays.double_excitations_array

Implementation of double excitations array.

Classes

DoubleExcitationsArray

Double Excitations Array.

class DoubleExcitationsArray

Bases: Array, HasCustomEncoding

Double Excitations Array.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

alpha_alpha – The pure alpha electron repulsion integrals (physics ordering).
beta_beta – The pure beta electron repulsion integrals (physics ordering).
beta_alpha – The beta-alpha-alpha-beta electron repulsion integrals (physics ordering).

property H: DoubleExcitationsArray: Return the Hermitian conjugate of the array.

property T: DoubleExcitationsArray: Return the transpose of the array.

__init__(alpha_alpha: ndarray[Any, dtype[float64]], beta_beta: ndarray[Any, dtype[float64]], beta_alpha: ndarray[Any, dtype[float64]]) → None

Parameters:

alpha_alpha (ndarray[Any, dtype[float64]])
beta_beta (ndarray[Any, dtype[float64]])
beta_alpha (ndarray[Any, dtype[float64]])

Return type:

None

alpha_alpha: ndarray[Any, dtype[float64]]

beta_alpha: ndarray[Any, dtype[float64]]

beta_beta: ndarray[Any, dtype[float64]]

compare(other: Array) → bool

Return True, if equal to other array.

Parameters:: other (Array)
Return type:: bool

conjugate() → DoubleExcitationsArray

Return the complex conjugate of the array.

Return type:: DoubleExcitationsArray

classmethod decode(data: dict[str, Any]) → DoubleExcitationsArray

Decode a dictionary.

Parameters:: data (dict[str, Any]) – The dictionary representation.
Return type:: DoubleExcitationsArray

encode() → dict[str, Any]

Encode the instance into a dictionary.

Return type:: dict[str, Any]

is_hermitian() → bool

Check if the array is Hermitian.

Return type:: bool

property n_nonzero: int: Return the number of non-zero elements.

property ndim: Literal[4]: Dimension of the array.

rotate(rotation_matrices: tuple[ndarray[Any, dtype[float64]], ...]) → DoubleExcitationsArray

Rotate the array with the given rotation matrix.

Parameters:: rotation_matrices (tuple[ndarray[Any, dtype[float64]], ...]) – Tuple of 2-dimensional real symmetric matrix controlling the rotation. Should match the structure given by the output of the rotation_matrix_structure method.
Return type:: DoubleExcitationsArray

rotation_matrix_structure() → list[RotationBlockDefinition]

Get information on which blocks should be non-zero in the rotation matrix.

Return type:: list[RotationBlockDefinition]

property shape: tuple[int, int, int, int]: Return the shape of the array.