# 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
# Mode selectiv vibrational analysis and intensities
"H2O-VIB-MS-INT-1.inp"                  = [{matcher="M021", tol=1.0E-14, ref=180.498851}]
"H2O-VIB-MS-INT-2.inp"                  = [{matcher="M021", tol=1.0E-14, ref=180.498851}]
"vib-mixed.inp"                         = [{matcher="Vib_freq", tol=1e-14, ref=2160.6939476},
                                           {matcher="Vib_frc_const", tol=1e-05, ref=0.184127}]
"dip-mixed.inp"                         = [{matcher="M011", tol=2e-14, ref=-17.248506334913024}]
"vib-int-mixed.inp"                     = [{matcher="Vib_freq", tol=1e-10, ref=2284.4894031},
                                           {matcher="Vib_frc_const", tol=1e-05, ref=0.206952}]
#EOF
