Go to the source code of this file.
|
module | xas_tdp_correction |
| Second order perturbation correction to XAS_TDP spectra (i.e. shift)
|
|
|
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. More...
|
|
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.). More...
|
|