A new function that reads the coordinate and atoms of a structure from its xyz file and return them: in read_atom_coords function
A new function that can write molden files for a geometry that contains the basis data, used for integration using Libra/Libint interface: in write_moledn_file function
A minor fix for returning the sorted eigenvalues of diagonalized Hamiltonian: in compute_energies_coeffs function
xyzfile and return them: inread_atom_coordsfunctionwrite_moledn_filefunctioncompute_energies_coeffsfunction