xas_tdp_correction.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	xas_tdp_correction::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.
subroutine, public	xas_tdp_correction::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.).