\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.internalcoords

Internal coordinate machinery for LModeA-k.

Defines the InternalCoordinateSystem and helper data containers used to build internal coordinates, derive Wilson B-matrices, perform local mode analysis, and output results.

Functions

compute_effective_mass(derivatives, masses)

Compute the effective mass of an internal coordinate from its Cartesian derivatives and the atomic masses of the involved atoms.

Classes

CustomCoordinateSet([types, bonds, angles, ...])
InternalCoordinate(type, value, symbols, ...)	Represents a single internal coordinate (bond, angle, dihedral, etc.).
InternalCoordinateSystem(cluster[, ...])	Build and manage the set of internal coordinates for a periodic system.
LMAdata(wavevector, force_constants_au, ...)	Container for local mode analysis results at a single wavevector.
RedundancyReport(rank, independent_indices, ...)	Container describing the outcome of internal coordinate reduction.