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qsym2

Attributes

PyVibrationalCoordinateCollection module-attribute

Python
PyVibrationalCoordinateCollection: TypeAlias = (
    PyVibrationalCoordinateCollectionReal
    | PyVibrationalCoordinateCollectionComplex
)

Classes

PyVibrationalCoordinateCollectionReal

Python
PyVibrationalCoordinateCollectionReal(
    coefficients: Py2DArray_f64, frequencies: Py1DArray_f64, threshold: float
)

Python-exposed structure to marshall real vibrational coordinate collections between Rust and Python.

Parameters:

  • coefficients

    (Py2DArray_f64) –

    The real coefficients for the vibrational coordinates of this collection.

  • frequencies

    (Py1DArray_f64) –

    The real vibrational frequencies.

  • threshold

    (float) –

    The threshold for comparisons.

Attributes

coefficients instance-attribute
Python
coefficients: Py2DArray_f64

The real coefficients for the vibrational coordinates of this collection.

frequencies instance-attribute
Python
frequencies: Py1DArray_f64

The real vibrational frequencies.

threshold instance-attribute
Python
threshold: float

The threshold for comparisons.

Functions

PyVibrationalCoordinateCollectionComplex

Python
PyVibrationalCoordinateCollectionComplex(
    coefficients: Py2DArray_c128, frequencies: Py1DArray_c128, threshold: float
)

Python-exposed structure to marshall complex vibrational coordinate collections between Rust and Python.

Parameters:

  • coefficients

    (Py2DArray_c128) –

    The complex coefficients for the vibrational coordinates of this collection.

  • frequencies

    (Py1DArray_c128) –

    The complex vibrational frequencies.

  • threshold

    (float) –

    The threshold for comparisons.

Attributes

coefficients instance-attribute
Python
coefficients: Py2DArray_c128

The complex coefficients for the vibrational coordinates of this collection.

frequencies instance-attribute
Python
frequencies: Py1DArray_c128

The complex vibrational frequencies.

threshold instance-attribute
Python
threshold: float

The threshold for comparisons.

Functions

Functions

rep_analyse_vibrational_coordinate_collection

Python
rep_analyse_vibrational_coordinate_collection(
    inp_sym: str,
    pyvibs: PyVibrationalCoordinateCollection,
    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,
    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 vibrational coordinate collections.

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.

  • pyvibs

    (PyVibrationalCoordinateCollection) –

    A Python-exposed vibrational coordinate collection whose coefficients are of type float64 or complex128.

  • 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 vibrational coordinate 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.

  • 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.