td_calc.F90 File Reference

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Modules
module	td_calc_oct_m

Functions/Subroutines
subroutine, public	td_calc_oct_m::td_calc_tacc (namespace, space, gr, ions, ext_partners, st, hm, acc, time)
	Electronic acceleration (to calculate harmonic spectrum...) It is calculated as: More...
subroutine, public	td_calc_oct_m::td_calc_tvel (elec_me, kpoints, vel)
	Electronic velocity (to calculate harmonic spectrum...) It is calculated as: More...
subroutine, public	td_calc_oct_m::td_calc_ionch (mesh, st, ch, Nch)
	Multiple ionization probabilities calculated form the KS orbital densities C. Ullrich, Journal of Molecular Structure: THEOCHEM 501, 315 (2000). More...