# 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
#
# Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE / aug-TZV2P-GTH level of theory.
# Reference TDDFT singlet excitation energies (in eV): 3.85, 5.85, 6.60
# Reference TDDFT triplet excitation energies (in eV): 3.18, 5.70, 6.94 ???
"ch2o_pbe_rks_s_tddfpt.inp"             = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.27670937},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.010069846}]

"ch2o_pbe_rks_t_tddfpt.inp"             = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.26275058},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}]
# Compute the lowest 3 singlet and triplet excited states of a formaldehyde molecule at PBE0 / DZVP-GTH level of theory.
# Reference TDDFT singlet excitation energies (in eV): 3.90, 6.68, 7.50
# Reference TDDFT triplet excitation energies (in eV): 3.16, 4.79, 6.48
"ch2o_pbe0_rks_s_tddfpt.inp"            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.53798789},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0038608628}]
"ch2o_pbe0_rks_t_tddfpt.inp"            = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.38399714},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0}]
# Compute the lowest 2 singlet excited states of a formaldehyde molecule at PBE0 / aug-TZV2P-GTH level of theory
# using the auxiliary density matrix method with aug-cFIT3 auxiliary basis set.
# Further acceleration techniques in use are:
#   ch2o_pbe0_rks_s_tddfpt_admm  -- compute excited states simultaneously using one MPI process per excited state
#   ch2o_pbe0_rks_s_tddfpt_admm2 -- reduced TDDFPT plane wave cutoff
# Reference TDDFT singlet excitation energies (in eV): 3.87, 6.70
"ch2o_pbe0_rks_s_tddfpt_admm.inp"       = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.25518424},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.009806659}]
"ch2o_pbe0_rks_s_tddfpt_admm2.inp"      = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.25525564},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.0096157197}]
# Compute the lowest 3 doublet excited states of a nitrogen monooxyde molecule at PBE / aug-TZV2P-GTH level of theory.
# Reference excitation energies (in eV): 0.13, 5.44, 6.14
"no_pbe_uks_d_tddfpt.inp"               = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.21062029},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.017924205}]
"o2_pbe_uks_t_tddfpt.inp"               = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.811288},
                                           {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.040124936}]
#EOF
