qsym2

Attributes

PyDensity module-attribute

Python

PyDensity: TypeAlias = PyDensityReal | PyDensityComplex

Classes

PyDensityReal

Python

PyDensityReal(
    complex_symmetric: bool, density_matrix: Py2DArray_f64, threshold: float
)

Python-exposed structure to marshall real electron density information between Rust and Python.

Parameters:

• complex_symmetric

  (bool) –

  A boolean indicating if inner products involving this density are complex-symmetric.

• density_matrix

  (Py2DArray_f64) –

  The real density matrix describing this density.

• threshold

  (float) –

  The threshold for comparisons.

Attributes

complex_symmetric instance-attribute

Python

complex_symmetric: bool

Boolean indicating if inner products involving this density are complex-symmetric.

density_matrix instance-attribute

Python

density_matrix: Py2DArray_f64

The real density matrix describing this density.

threshold instance-attribute

Python

threshold: float

The threshold for comparisons.

Functions

PyDensityComplex

Python

PyDensityComplex(
    complex_symmetric: bool, density_matrix: Py2DArray_c128, threshold: float
)

Python-exposed structure to marshall complex electron density information between Rust and Python.

Parameters:

• complex_symmetric

  (bool) –

  A boolean indicating if inner products involving this density are complex-symmetric.

• density_matrix

  (Py2DArray_c128) –

  The complex density matrix describing this density.

• threshold

  (float) –

  The threshold for comparisons.

Attributes

complex_symmetric instance-attribute

Python

complex_symmetric: bool

Boolean indicating if inner products involving this density are complex-symmetric.

density_matrix instance-attribute

Python

density_matrix: Py2DArray_c128

The complex density matrix describing this density.

threshold instance-attribute

Python

threshold: float

The threshold for comparisons.

Functions

Functions

rep_analyse_densities

Python

rep_analyse_densities(
    inp_sym: str,
    pydens: Sequence[tuple[str, PyDensity]],
    pybao: PyBasisAngularOrder,
    integrality_threshold: float,
    linear_independence_threshold: float,
    use_magnetic_group: MagneticSymmetryAnalysisKind | None,
    use_double_group: bool,
    use_cayley_table: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    eigenvalue_comparison_mode: EigenvalueComparisonMode,
    sao_spatial_4c: Py4DArray_f64 | Py4DArray_c128,
    sao_spatial_4c_h: Py4DArray_f64 | Py4DArray_c128 | None = None,
    write_character_table: bool = True,
    infinite_order_to_finite: int | None = None,
    angular_function_integrality_threshold: float = 1e-07,
    angular_function_linear_independence_threshold: float = 1e-07,
    angular_function_max_angular_momentum: int = 2,
) -> None

Python-exposed function to perform representation symmetry analysis for real and complex electron densities,

The result is also logged via the qsym2-output logger at the INFO level.

Parameters:

• inp_sym

  (str) –

  A path to the QSym2FileType::Sym file containing the symmetry-group detection result for the system. This will be used to construct abstract groups and character tables for representation analysis.

• pydens

  (Sequence[tuple[str, PyDensity]]) –

  A sequence of Python-exposed electron densities whose density matrices are of type float64 or complex128. Each density is accompanied by a description string.

• pybao

  (PyBasisAngularOrder) –

  Python-exposed structure containing basis angular order information for the density matrices.

• integrality_threshold

  (float) –

  The threshold for verifying if subspace multiplicities are integral.

• linear_independence_threshold

  (float) –

  The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix.

• use_magnetic_group

  (MagneticSymmetryAnalysisKind | None) –

  An option indicating if the magnetic group is to be used for symmetry analysis, and if so, whether unitary representations or unitary-antiunitary corepresentations should be used.

• use_double_group

  (bool) –

  A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead.

• use_cayley_table

  (bool) –

  A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices.

• symmetry_transformation_kind

  (SymmetryTransformationKind) –

  An enumerated type indicating the type of symmetry transformations to be performed on the origin electron density to generate the orbit.

• eigenvalue_comparison_mode

  (EigenvalueComparisonMode) –

  An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specified linear_independence_threshold.

• sao_spatial_4c

  (Py4DArray_f64 | Py4DArray_c128) –

  The atomic-orbital four-centre overlap matrix whose elements are of type float64 or complex128.

• sao_spatial_4c_h

  (Py4DArray_f64 | Py4DArray_c128 | None, default: None ) –

  The optional complex-symmetric atomic-orbital four-centre overlap matrix whose elements are of type float64 or complex128. This is required if antiunitary symmetry operations are involved.

• write_character_table

  (bool, default: True ) –

  A boolean indicating if the character table of the prevailing symmetry group is to be printed out.

• infinite_order_to_finite

  (int | None, default: None ) –

  The finite order with which infinite-order generators are to be interpreted to form a finite subgroup of the prevailing infinite group. This finite subgroup will be used for symmetry analysis.

• angular_function_integrality_threshold

  (float, default: 1e-07 ) –

  The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions.

• angular_function_linear_independence_threshold

  (float, default: 1e-07 ) –

  The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix for the symmetry analysis of angular functions.

• angular_function_max_angular_momentum

  (int, default: 2 ) –

  The maximum angular momentum order to be used in angular function symmetry analysis.