\(\newcommand{\AA}{\text{Å}}\)

API

Core classes

lmodea_k.InternalCoordinateSystem	Build and manage the set of internal coordinates for a periodic system.
lmodea_k.InternalCoordinate	Represents a single internal coordinate (bond, angle, dihedral, etc.).
lmodea_k.Cluster	Describes a cluster (non-periodic supercell) built from a unit cell.
lmodea_k.Crystal	Describes a periodic crystal structure.
lmodea_k.NormalModes	Solve normal modes from a dynamical matrix or Hessian.

Supporting data containers

lmodea_k.internalcoords.InternalCoordinate	Represents a single internal coordinate (bond, angle, dihedral, etc.).
lmodea_k.internalcoords.LMAdata	Container for local mode analysis results at a single wavevector.
lmodea_k.internalcoords.RedundancyReport	Container describing the outcome of internal coordinate reduction.

Modules

lmodea_k.internalcoords	Internal coordinate machinery for LModeA-k.
lmodea_k.cluster	Definition of the Cluster class.
lmodea_k.crystal	Definition of the Cell class.
lmodea_k.normalmodes	Normal-mode analysis utilities.
lmodea_k.parsers	Input parsers for converting external code outputs into LModeA-k data structures.
lmodea_k.usercoords
lmodea_k.utils	Utility subpackage with small helpers used across LModeA-k.

Parsers

lmodea_k.parsers.castep.parse_castep	Parse a CASTEP phonon output and write dynmat.h5.
lmodea_k.parsers.castep_phonon.parse_castep_phonon	Parse a CASTEP .phonon file and reconstruct the dynamical matrix.
lmodea_k.parsers.phonopy.parse_phonopy	Convert Phonopy outputs into dynmat.h5 and return the primitive-cell crystal.