# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# e.g. 0 means do not compare anything, running is enough
#      1 compares the last total energy in the file
#      for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
"CO.inp"                                = [{matcher="E_total", tol=8e-14, ref=-110.24233125201312}]
"CO_xastphh.inp"                        = [{matcher="E_total", tol=1e-13, ref=-100.25171072116430}]
"CO_xastphh_r.inp"                      = [{matcher="E_total", tol=1e-13, ref=-90.51322995242667}]
"CO_xastpfh.inp"                        = [{matcher="E_total", tol=6e-14, ref=-79.09997117400218}]
# multiple initial state
"CH3SH_xastpfh_overlap.inp"             = [{matcher="E_total", tol=5e-7, ref=-430.51922534155161}]
# choice of initial state from input
"CH3SH_xastpfh_list.inp"                = [{matcher="E_total", tol=5e-7, ref=-430.51907934798288}]
# density mixing
"c8_pmix_gapw_all.inp"                  = [{matcher="E_total", tol=2e-04, ref=-302.63376739633446}]
"c8_pmix_gapw_all_xashh.inp"            = [{matcher="E_total", tol=2e-04, ref=-297.79190173209122}]
"c8_broy_gapw_all.inp"                  = [{matcher="E_total", tol=5e-09, ref=-302.9969250529296}]
"c8_broy_gapw_all_xashh.inp"            = [{matcher="E_total", tol=8e-08, ref=-298.1724738051678}]
# different scf_env
"CO_xastpfh_gsot.inp"                   = [{matcher="E_total", tol=8e-14, ref=-79.09997113686542}]
# XAS TP choice of core occ from input
"CO_xastpflex.inp"                      = [{matcher="E_total", tol=1e-13, ref=-104.77564814878426}]
"CO_xastpflex_c0.3l0.7.inp"             = [{matcher="E_total", tol=1e-05, ref=-96.350590808933305}]
"CO_xastpflex_c0.3.inp"                 = [{matcher="E_total", tol=1e-13, ref=-96.243337525982160}]
#EOF
