xas_tp_scf.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	xas_tp_scf
	xas_scf for the tp method It is repeaated for every atom that have to be excited

Functions/Subroutines
subroutine, public	xas_tp_scf::xas_do_tp_scf (dft_control, xas_env, iatom, istate, scf_env, qs_env, xas_section, scf_section, converged, should_stop)
	perform an scf loop to calculate the xas spectrum given by the excitation of a inner state of a selected atom by using the transition potential method
subroutine, public	xas_tp_scf::xes_scf_once (qs_env, xas_env, converged, should_stop)
	SCF for emission spectra calculations: vacancy in valence.