# 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_GAPW_1.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.549263E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17658618E+00}]
"H2O_GAPW_2.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.591112E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17431296E+00}]
"H2O_GAPW_3.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609537E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.16025189E+00}]
"H2O_GAPW_4.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619726E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.24726797E+00}]
"H2O_GAPW_5.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.549152E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.17658429E+00}]
"H2O_GAPW_6.inp"                        = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.609537E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.16025189E+00}]
"H2O_GAPW_XC_1.inp"                     = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.619753E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.24730715E+00}]
"H2O_GAPW_XC_2.inp"                     = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.812844E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.19329867E+00}]
"H2O_GAPW_XC_3.inp"                     = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845355E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.16086813E+00}]
"H2O_GAPW_XC_4.inp"                     = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.845366E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.16091761E+00}]
"H2O_GAPW_1_triplet.inp"                = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.509938E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}]
"Ne_GAPW_triplet.inp"                   = [{matcher="TDDFPT_Check_Energy", tol=4.0E-06, ref=0.166970E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0000000E+00}]
"CH3-PBE-uks-xastdp-gapw-accurate.inp"  = [{matcher="XAS_excit_ener", tol=1e-06, ref=265.389562}]
"h2-rtbse-gapw-accurate.inp"            = [{matcher="M115", tol=1e-3, ref=0.14890453E-005},
                                           {matcher="M116", tol=1e-5, ref=0.00000000E+000}]
#EOF



