it would be nice to allow volumetric data in both input and output, but let us put it in output (single config calculation)

Micael Oliveira authored Jan 23, 2017 and Mohamed, Fawzi Roberto (fawzi) committed Feb 13, 2017

Added number_of_symmetry_operations, reduced_symmetry_matrices, reduced_symmetry_translations, and time_reversal_symmetry.

in analogy to section calculation_to_calculation_ref
Changed free energy from per unit cell to per atom

to calculation_method_kind

extended description of section_k_band, band_energies, band_k_points,
band_segm_labels, section_dos, dos_values, and dos_energies to include
vibrational calculations