cp2k/tests/QS/regtest-tddfpt-4/TEST_FILES.toml

# 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
#
"test01.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.976371E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53186934E+00}]
"test02.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102132E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53343196E+00}]
"test03.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102132E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53343196E+00}]
"test04.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102641E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53056622E+00}]
"test05.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101974E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53306556E+00}]
"test06.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102171E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.52845348E+00}]
"test07.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101792E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55939759E+00}]
"test08.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.103120E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53475506E+00}]
"test09.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101371E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=4.0E-05, ref=0.52917241E+00}]
"test10.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.997064E+00},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-05, ref=0.550257E+00}]
"test11.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105541E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53703266E+00}]
"test12.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105058E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.54042715E+00}]
"test13.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105541E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53703266E+00}]
"test14.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105058E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.54042715E+00}]
"test15.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109231E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55908674E+00}]
"test16.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.106367E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.58252267E+00}]
"test17.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.170669E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.32934345E+00}]
"test18.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.169670E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.31946871E+00}]
"test19.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.121034E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.45307665E+00}]
"test20.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.120983E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.45704679E+00}]
"test21.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.105522E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.54227698E+00}]
"test22.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109138E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.58373940E+00}]
"test23.inp"                            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.109296E+01},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55800647E+00}]
#EOF