elph.sigma

Functions

displace_atom(atoms, ia, iv, sign, delta)	Displace one atomic position in the Atoms object
finite_dif([delta])	Compute Gaussian calculation for displaced system
get_deviation(pair_atoms, dj_av, temp)	Calculate standard deviation (sigma) of the transfer integral
get_displacements(atoms)	Returns displacement of each atom in each direction
get_dj_matrix(jlists, delta)	Matrix containing gradient of J, the transfer integral
get_sigma(pair[, delta, temp])	Calculate standard deviation of the transfer integral between a molecule pair using finite differences
load_phonons(pair_atoms[, phonon_file, map_file])	Loads phonon modes and returns frequencies, eigenvectors and number of q points
sigma()	Write phonon modes from phonopy result, and calculate the standard deviation (sigma) for each pair of molecules.