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module | xas_tp_scf |
| xas_scf for the tp method It is repeaated for every atom that have to be excited
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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 More...
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subroutine, public | xas_tp_scf::xes_scf_once (qs_env, xas_env, converged, should_stop) |
| SCF for emission spectra calculations: vacancy in valence. More...
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