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April 1, 2025 11:15
Need to allow for enabling and setting of the grid characteristics in some input section
Should do more edge case testing + output warnings for very large number of points
Maybe it would be better to output in a central location for cases when moments_ft are not printed but for example polarization is
Still want to do more changes to make the input more user friendly
Change of definition of damping lead to incorrect handling in the case of rt-pulse. Now, 0 damping arguments gets interpreted as 0.0 damping.
GreenX library provides an analytic continuation/Padé interpolation for the absorption spectra. This feature is tested by the added regtest.
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The major hurdle in increasing the energy resolution of spectra obtained from the RTBSE method is the total time of propagation. The overall time of the propagation determines the energy resolution and increases the computational cost. On the other hand, the basic features of the spectra are already present for relatively short (10s of fs) propagation times for small molecules, only with coarse sampling.
Using the GreenX library, the Padé approximant interpolation [1] [2] was used to increase the energy
resolution based on the coarse spectra.
Of course, if the initial coarse spectra are not accurate, neither is the interpolation. However, for accurate but coarse spectra, the Padé refinement approach greatly simplifies post-processing of the spectra.