\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.internalcoords.RedundancyReport

class RedundancyReport(rank: int, independent_indices: list[int], dependent_indices: list[int], linear_combinations: dict[int, list[tuple[int, float]]], residual_norms: dict[int, float])

Container describing the outcome of internal coordinate reduction.

Variables:

• rank (int) – Numerical rank of the B matrix after row normalisation.

• independent_indices (list[int]) – Indices of internal coordinates retained as linearly independent.

• dependent_indices (list[int]) – Indices of internal coordinates identified as redundant.

• linear_combinations (dict[int, list[tuple[int, float]]]) – Mapping from each dependent coordinate index to its least-squares representation in terms of independent coordinates. Each entry is a list of (independent_index, coefficient) tuples.

• residual_norms (dict[int, float]) – Euclidean norm of the residual between the dependent coordinate and its reconstruction from independent coordinates.

__init__(rank: int, independent_indices: list[int], dependent_indices: list[int], linear_combinations: dict[int, list[tuple[int, float]]], residual_norms: dict[int, float]) → None

Methods

__init__(rank, independent_indices, ...)

Attributes

rank
independent_indices
dependent_indices
linear_combinations
residual_norms