I would like to know the exact meaning of the strength (residuals?) printed in the sort and report.
Looking at the code it reports sum_c,v | A_c,v < c| r | v> |^2 times a number of prefactors I assume have to do with the numerics?
In this case I would assume, that the units are charge^2 length^2 (or just length^2). But in the forum these values are also referred to as oscillator strength, which have no unit. And if I'm not mistaken these strengths divided by energy go into the dielectric constants, which mean the strength has a unit of energy?
Maybe in atomic units it's all the same, but I need to the dipole moment in SI units so C^2m^2 (or m^2), and I'm really not sure which unit conversion to use.
Also, would I need to get rid of some of the prefactors
Code: Select all
Residuals(:) = Residuals(:)*real(spin_occ,SP)/(2._SP*pi)**3*& & d3k_factor*4._SP*pi/q0_def_norm**2*HA2EV
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