xas_scf for the tp method It is repeaated for every atom that have to be excited More...

Functions/Subroutines
subroutine, public	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 More...

subroutine, public	xes_scf_once (qs_env, xas_env, converged, should_stop)
	SCF for emission spectra calculations: vacancy in valence. More...

Detailed Description

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

History: created 05.2005

Author: MI (05.2005)

Function/Subroutine Documentation

◆ xas_do_tp_scf()

subroutine, public xas_tp_scf::xas_do_tp_scf	(	type(dft_control_type), pointer	dft_control,
		type(xas_environment_type), pointer	xas_env,
		integer, intent(in)	iatom,
		integer, intent(in)	istate,
		type(qs_scf_env_type), pointer	scf_env,
		type(qs_environment_type), pointer	qs_env,
		type(section_vals_type), pointer	xas_section,
		type(section_vals_type), pointer	scf_section,
		logical, intent(out)	converged,
		logical, intent(out)	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

Parameters

dft_control	...
xas_env	the environment for XAS calculations
iatom	...
istate	keeps track of the state index for restart writing
scf_env	the scf_env where to perform the scf procedure
qs_env	the qs_env, the scf_env and xas_env live in
xas_section	...
scf_section	...
converged	...
should_stop	...

History: 05.2005 created [MI]

Author: MI

Definition at line 133 of file xas_tp_scf.F.

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◆ xes_scf_once()

subroutine, public xas_tp_scf::xes_scf_once	(	type(qs_environment_type), pointer	qs_env,
		type(xas_environment_type), pointer	xas_env,
		logical, intent(out)	converged,
		logical, intent(out)	should_stop
	)

SCF for emission spectra calculations: vacancy in valence.