qsym2

Functions

project_densities

Python

project_densities(
    inp_sym: str,
    pydens: Sequence[tuple[str, PyDensity]],
    projection_targets: Sequence[str | int],
    pybao: PyBasisAngularOrder,
    use_magnetic_group: MagneticSymmetryAnalysisKind | None,
    use_double_group: bool,
    symmetry_transformation_kind: SymmetryTransformationKind,
    write_character_table: bool = True,
    infinite_order_to_finite: int | None = None,
) -> list[tuple[str, dict[str, PyDensity]]]

Python-exposed function to perform symmetry projection for real and complex electron densities.

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 symmetry projection.

• 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.

• projection_targets

  (Sequence[str | int]) –

  A sequence of subspace labels for projection. Each label is either a symbolic string or a numerical index for the subspace in the character table of the prevailing group.

• pybao

  (PyBasisAngularOrder) –

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

• 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.

• 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.

• 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.

Returns:

• list[tuple[str, dict[str, PyDensity]]] –

  The result will be returned as a list of tuples, each of which contains the name/description of an original density and a dictionary in which the keys are the subspace labels and the values are the corresponding projected density.