td_calc_oct_m Module Reference

Functions/Subroutines
subroutine, public	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_tvel (gr, st, space, kpoints, vel)
	Electronic velocity (to calculate harmonic spectrum...) It is calculated as: More...
subroutine, public	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...

Function/Subroutine Documentation

td_calc_tacc()

subroutine, public td_calc_oct_m::td_calc_tacc	(	type(namespace_t), intent(in)	namespace,
		class(space_t), intent(in)	space,
		type(grid_t), intent(in)	gr,
		type(ions_t), intent(in)	ions,
		type(partner_list_t), intent(in)	ext_partners,
		type(states_elec_t), intent(in)	st,
		type(hamiltonian_elec_t), intent(in)	hm,
		real(real64), dimension(:), intent(out)	acc,
		real(real64), intent(in)	time
	)

Electronic acceleration (to calculate harmonic spectrum...) It is calculated as:

\[ d^2<x>/dt^2 = d<p>/dt + i<[H,[V_nl,x]]> = = i<[V_l,p]> + i<[V_nl,p]> - E(t)N + i<[H,[V_nl,x]]> \]

Warning

This subroutine only works if ions are not allowed to move

Definition at line 164 of file td_calc.F90.

td_calc_tvel()

subroutine, public td_calc_oct_m::td_calc_tvel	(	type(grid_t), intent(in)	gr,
		type(states_elec_t), intent(in)	st,
		type(space_t), intent(in)	space,
		type(kpoints_t), intent(in)	kpoints,
		real(real64), dimension(:), intent(out)	vel
	)

Electronic velocity (to calculate harmonic spectrum...) It is calculated as:

\[ d<x>/dt = <p> \]

Definition at line 286 of file td_calc.F90.

td_calc_ionch()

subroutine, public td_calc_oct_m::td_calc_ionch	(	type(mesh_t), intent(in)	mesh,
		type(states_elec_t), intent(in)	st,
		real(real64), dimension(0:nch), intent(out)	ch,
		integer, intent(in)	Nch
	)

Multiple ionization probabilities calculated form the KS orbital densities C. Ullrich, Journal of Molecular Structure: THEOCHEM 501, 315 (2000).

Definition at line 318 of file td_calc.F90.