Documentation for module xas_tp_scf

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

source: xas_tp_scf.F
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public Subroutines/Functions:

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
SCF for emission spectra calculations: vacancy in valence

SUBROUTINExas_do_tp_scf(dft_control, xas_env, iatom, 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

Arguments:
POINTER
:: dft_control ...
POINTER
:: xas_env the environment for XAS calculations
INTEGER,
INTENT(in)
:: iatom ...
POINTER
:: scf_env the scf_env where to perform the scf procedure
POINTER
:: qs_env the qs_env, the scf_env and xas_env live in
POINTER
:: xas_section ...
POINTER
:: scf_section ...
LOGICAL,
INTENT(out)
:: converged ...
LOGICAL,
INTENT(out)
:: should_stop ...

SUBROUTINExes_scf_once(qs_env, xas_env, converged, should_stop)

SCF for emission spectra calculations: vacancy in valence

Arguments:
POINTER
:: qs_env the qs_env, the scf_env and xas_env live in
POINTER
:: xas_env the environment for XAS calculations
LOGICAL,
INTENT(out)
:: converged ...
LOGICAL,
INTENT(out)
:: should_stop ...