pymatgen.analysis.defects.ccd

Configuration-coordinate diagram analysis.

Functions

get_SRH_coefficient(initial_state, ...[, g, ...])	Get the SRH coefficient for a defect.
get_dQ(ground, excited)	Calculate configuration coordinate difference.
plot_pes(hd[, x_shift, y_shift, width, ax])	Plot the Potential Energy Surface of a HarmonicDefect.

Classes

HarmonicDefect(omega, charge_state, ispin[, ...])

A class representing the a harmonic defect vibronic state.