lmodea_k.internalcoords.LMAdata

\(\newcommand{\AA}{\text{Å}}\)

lmodea_k.internalcoords.LMAdata#

class LMAdata(wavevector: ndarray | None, force_constants_au: ndarray, force_constants_mdyn: ndarray, force_constants_normalised: ndarray, local_mode_frequencies: ndarray, adiabatic_vectors: ndarray, CNM_amplitudes: ndarray, G_diagonal: ndarray, B_matrix: ndarray, D_matrix: ndarray)#

Container for local mode analysis results at a single wavevector.

Variables:

  • wavevector (np.ndarray) – Wavevector in reduced coordinates.

  • force_constants_au (np.ndarray) – Force constants in atomic units (Hartree/bohr^2), shape (n_ic,).

  • force_constants_mdyn (np.ndarray) – Force constants in print units (mdyn-based), shape (n_ic,).

  • force_constants_normalised (np.ndarray) – Effective (unit-normalised) force constants, shape (n_ic,).

  • local_mode_frequencies (np.ndarray) – Local mode frequencies in cm^-1, shape (n_ic,).

  • adiabatic_vectors (np.ndarray) – Adiabatic displacement vectors, shape (n_ic, n_atoms, 3).

  • CNM_amplitudes (np.ndarray) – Overlap amplitudes with normal modes (Konkoli-Cremer metric), shape (n_nm, n_ic).

  • G_diagonal (np.ndarray) – Diagonal of the Wilson G matrix, shape (n_ic,).

  • B_matrix (np.ndarray) – Wilson B matrix stored (primitive shape), shape (n_ic, 3*n_atoms).

  • D_matrix (np.ndarray) – Wilson D matrix (B projected onto normal modes), shape (n_ic, n_nm).

__init__(wavevector: ndarray | None, force_constants_au: ndarray, force_constants_mdyn: ndarray, force_constants_normalised: ndarray, local_mode_frequencies: ndarray, adiabatic_vectors: ndarray, CNM_amplitudes: ndarray, G_diagonal: ndarray, B_matrix: ndarray, D_matrix: ndarray) → None#

Methods

__init__(wavevector, force_constants_au, ...)

Attributes

wavevector

force_constants_au

force_constants_mdyn

force_constants_normalised

local_mode_frequencies

adiabatic_vectors

CNM_amplitudes

G_diagonal

B_matrix

D_matrix