Output files

input_outputFileName_polarizabilitySpectra.txt : The polarisability spectra. On each line : $\omega$, $P(\omega)$ (unpolarised i.e. sum of components), the $x$, $y$ and $z$ components. Lines starting with a '#' show frequencies where there was a convergence problem or a negative polarisability.

input_outputFileName_dipol_core.txt : the dipole core.

input_outputFileName_numof_iter.txt : iterations needed to achieve convergence at each frequency for.

input_outputFileName_OddFrequency.txt : frequencies where the GMRES had difficulty.

In additon, if the Lorentzian fit to the numerical spectrum is activated :

input_outputFileName_transitions.txt : transition energies and the oscillator strengths.

input_outputFileName_lorentzians.txt : spectrum and the fitted spectrum at the frequencies at which the polarisability was calculated.

input_outputFileName_modelledSpectrum.txt : fitted spectrum on a set of uniformly spaced points, not necessarily those where the spectrum was computed.