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qsym2

Attributes

Py1DArray_f64 module-attribute

Python
Py1DArray_f64: TypeAlias = ndarray[tuple[int], dtype[float64]]

Py1DArray_c128 module-attribute

Python
Py1DArray_c128: TypeAlias = ndarray[tuple[int], dtype[complex128]]

Py2DArray_f64 module-attribute

Python
Py2DArray_f64: TypeAlias = ndarray[tuple[int, int], dtype[float64]]

Py2DArray_c128 module-attribute

Python
Py2DArray_c128: TypeAlias = ndarray[tuple[int, int], dtype[complex128]]

Py4DArray_f64 module-attribute

Python
Py4DArray_f64: TypeAlias = ndarray[tuple[int, int, int, int], dtype[float64]]

Py4DArray_c128 module-attribute

Python
Py4DArray_c128: TypeAlias = ndarray[
    tuple[int, int, int, int], dtype[complex128]
]

Classes

MagneticSymmetryAnalysisKind

Bases: Enum

Enumerated type indicating the type of magnetic symmetry to be used for representation analysis.

Attributes

Representation class-attribute instance-attribute
Python
Representation = 0

Variant indicating that unitary representations should be used for magnetic symmetry analysis.

Corepresentation class-attribute instance-attribute
Python
Corepresentation = 1

Variant indicating that magnetic corepresentations should be used for magnetic symmetry analysis.

SymmetryTransformationKind

Bases: Enum

Enumerated type for managing the kind of symmetry transformation on an object.

Attributes

Spatial class-attribute instance-attribute
Python
Spatial = 0

Spatial-only transformation.

SpatialWithSpinTimeReversal class-attribute instance-attribute
Python
SpatialWithSpinTimeReversal = 1

Spatial-only transformation but with spin-including time reversal.

Spin class-attribute instance-attribute
Python
Spin = 2

Spin-only transformation.

SpinSpatial class-attribute instance-attribute
Python
SpinSpatial = 3

Spin-spatial coupled transformation.

EigenvalueComparisonMode

Bases: Enum

Enumerated type specifying the comparison mode for filtering out orbit overlap eigenvalues.

Attributes

Real class-attribute instance-attribute
Python
Real = 0

Compares the eigenvalues using only their real parts.

Modulus class-attribute instance-attribute
Python
Modulus = 1

Compares the eigenvalues using their moduli.

Functions

qsym2_output_heading

Python
qsym2_output_heading() -> None

Outputs a nicely formatted QSym² heading to the qsym2-output logger.

qsym2_output_contributors

Python
qsym2_output_contributors() -> None

Outputs a nicely formatted list of contributors.