Second order perturbation correction to XAS_TDP spectra (i.e. shift) More...

Functions/Subroutines
subroutine, public	gw2x_shift (donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	Computes the ionization potential using the GW2X method of Shigeta et. al. The result cam be used for XAS correction (shift) or XPS directly. More...

subroutine, public	get_soc_splitting (soc_shifts, donor_state, xas_tdp_env, xas_tdp_control, qs_env)
	We try to compute the spin-orbit splitting via perturbation theory. We keep it \ cheap by only inculding the degenerate states (2p, 3d, 3p, etc.). More...

Detailed Description

Second order perturbation correction to XAS_TDP spectra (i.e. shift)

Function/Subroutine Documentation

subroutine, public xas_tdp_correction::gw2x_shift	(	type(donor_state_type), pointer	donor_state,
		type(xas_tdp_env_type), pointer	xas_tdp_env,
		type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(qs_environment_type), pointer	qs_env
	)

Computes the ionization potential using the GW2X method of Shigeta et. al. The result cam be used for XAS correction (shift) or XPS directly.

Parameters

Definition at line 102 of file xas_tdp_correction.F.

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subroutine, public xas_tdp_correction::get_soc_splitting	(	real(dp), dimension(:, :), intent(out), allocatable	soc_shifts,
		type(donor_state_type), pointer	donor_state,
		type(xas_tdp_env_type), pointer	xas_tdp_env,
		type(xas_tdp_control_type), pointer	xas_tdp_control,
		type(qs_environment_type), pointer	qs_env
	)

We try to compute the spin-orbit splitting via perturbation theory. We keep it \ cheap by only inculding the degenerate states (2p, 3d, 3p, etc.).

Parameters

soc_shifts	the SOC corrected orbital shifts to apply to original energies, for both spins
donor_state	...
xas_tdp_env	...
xas_tdp_control	...
qs_env	...

Definition at line 1733 of file xas_tdp_correction.F.