elph.javerage

Functions

compute_total_weight(centers_of_mass)	Computes the distances between the centers of mass.
get_centers_of_mass(atoms, n_components, ...)	Gets centers of mass for each molecule
get_javerage(pair)	Computes the transfer integral for a pair of molecules
is_triangle(centers_of_mass)	Checks whether centers of mass form a triangle and not a line Args: centers_of_mass (np.ndarray): An array containing the centers of mass of each molecule Returns: Bool: Whether the centers of mass form a triangle or not
javerage()	main function, calls unwrap atoms and get_javerage for each pair in the system.
unwrap_atoms([structure_file])	Unwraps the molecules and identifies pairs based on a structure file.
write_structure(label, component_list, ...)	Writes the structure to a file