# 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
#
"h2o_f01.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.04837834996800}]
"h2o_f02.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.10271326121474}]
"h2o_f03.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.00411157941168}]
"h2o_f04.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.04707451944178}]
"h2o_f05.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.24250915796103}]
"h2o_f06.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.24250915829655}]
"h2o_f07.inp"                           = [{matcher="E_total", tol=1.0E-12, ref=-17.23463663670936}]
"h2o_f08a.inp"                          = [{matcher="E_total", tol=1.0E-12, ref=-17.23033099140069}]
"h2o_f08b.inp"                          = [{matcher="E_total", tol=1.0E-12, ref=-17.23207213802078}]
"CH2O_stda-xtb-s_virtual_shift.inp"     = [{matcher="TDDFPT_Check_Energy", tol=1.0E-06, ref=0.779158E-01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.00000000E+00}]
"water_xTB_virtual_shift.inp"           = [{matcher="TDDFPT_Check_Energy", tol=1.0E-06, ref=0.23616331E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.27440134E+00}]
#EOF
