Function qsym2::sandbox::bindings::python::representation_analysis::real_space_function::rep_analyse_real_space_function_real
source · pub fn rep_analyse_real_space_function_real(
py: Python<'_>,
inp_sym: PathBuf,
function: Py<PyFunction>,
integrality_threshold: f64,
linear_independence_threshold: f64,
use_magnetic_group: Option<MagneticSymmetryAnalysisKind>,
use_double_group: bool,
use_cayley_table: bool,
symmetry_transformation_kind: SymmetryTransformationKind,
eigenvalue_comparison_mode: EigenvalueComparisonMode,
grid_points: Bound<'_, PyArray2<f64>>,
weight: Bound<'_, PyArray1<f64>>,
write_overlap_eigenvalues: bool,
write_character_table: bool,
infinite_order_to_finite: Option<u32>,
angular_function_integrality_threshold: f64,
angular_function_linear_independence_threshold: f64,
angular_function_max_angular_momentum: u32,
) -> PyResult<()>
Expand description
Python-exposed function to perform representation symmetry analysis for real-valued real-space functions and log the result via the qsym2-output
logger at the INFO
level.
§Arguments
inp_sym
- A path to theQSym2FileType::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. Python type:str
.function
- A Python function callable on three Cartesian coordinates to give a scalar value. Python type:Callable[[float, float, float], float]
.integrality_threshold
- The threshold for verifying if subspace multiplicities are integral. Python type:float
.linear_independence_threshold
- The threshold for determining the linear independence subspace via the non-zero eigenvalues of the orbit overlap matrix. Python type:float
.use_magnetic_group
- 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. Python type:None | MagneticSymmetryAnalysisKind
.use_double_group
- A boolean indicating if the double group of the prevailing symmetry group is to be used for representation analysis instead. Python type:bool
.use_cayley_table
- A boolean indicating if the Cayley table for the group, if available, should be used to speed up the calculation of orbit overlap matrices. Python type:bool
.symmetry_transformation_kind
- An enumerated type indicating the type of symmetry transformations to be performed on the origin real-space function to generate the orbit. Python type:SymmetryTransformationKind
.eigenvalue_comparison_mode
- An enumerated type indicating the mode of comparison of orbit overlap eigenvalues with the specifiedlinear_independence_threshold
. Python type:EigenvalueComparisonMode
.grid_points
- The grid points at which the real-space function is evaluated specified as a $3 \times N
$ array where $N
$ is the number of points. Python type:numpy.2darray[float]
.weight
- The weight to be used in the computation of overlaps between real-space functions specified as a one-dimensional array. The number of weight values must match the number of grid points. Python type:numpy.1darray[float]
.write_overlap_eigenvalues
- A boolean indicating if the eigenvalues of the real-space function orbit overlap matrix are to be written to the output. Python type:bool
.write_character_table
- A boolean indicating if the character table of the prevailing symmetry group is to be printed out. Python type:bool
.infinite_order_to_finite
- 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. Python type:Optional[int]
.angular_function_integrality_threshold
- The threshold for verifying if subspace multiplicities are integral for the symmetry analysis of angular functions. Python type:float
.angular_function_linear_independence_threshold
- 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. Python type:float
.angular_function_max_angular_momentum
- The maximum angular momentum order to be used in angular function symmetry analysis. Python type:int
.