# 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
"CH2O_gfn2.inp"                          = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299848}]
"COBe_gfn2.inp"                          = [{matcher="E_total", tol=1.0E-8, ref=-6.6920408600}]
"H2SO4_gfn2.inp"                         = [{matcher="E_total", tol=1.0E-8, ref=-20.535208593}]
"NH3_gfn2.inp"                           = [{matcher="E_total", tol=1.0E-8, ref=-4.4259996366}]
"N2_gfn2.inp"                            = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
"N2_gfn2_ot.inp"                         = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
"N2_gfn2_ls.inp"                         = [{matcher="M011", tol=1.0E-8, ref=-5.72892260298788}]
"N2_gfn2_uks.inp"                        = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
"N2_gfn2_uks_cp2k_mixer.inp"             = [{matcher="E_total", tol=1.0E-8, ref=-5.7289226128}]
"N2_gfn2_uks_ls_cp2k_mixer.inp"          = [{matcher="M011", tol=1.0E-8, ref=-5.72892260429441}]
"CH2O_gfn2_force.inp"                    = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"CH2O_gfn2_uks_force.inp"                = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"N2_gfn2_uks_force.inp"                  = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"N2_gfn2_uks_cp2k_mixer_force.inp"       = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"O2_gfn2_uks_force.inp"                  = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"O2_gfn2_uks_ot.inp"                     = [{matcher="E_total", tol=1.0E-8, ref=-7.9319651546}]
"O2_gfn2_uks_xyz_ls_cp2k_mixer.inp"      = [{matcher="M011", tol=1.0E-8, ref=-7.93196513956454}]
"O2plus_gfn2_uks_cp2k_mixer.inp"         = [{matcher="E_total", tol=1.0E-8, ref=-7.26596846265160}]
"O2plus_gfn2_uks_cp2k_mixer_force.inp"   = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"CH2O_gfn2_force_cp2k_mixer.inp"         = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"CH2O_gfn2_stress.inp"                   = [{matcher="M042", tol=1.0E-7, ref=0.0000000}]
"CH2O_gfn2_reference_cli_lone.inp"       = [{matcher="E_total", tol=1.0E-8, ref=-7.1737299847},
                                             {matcher="XTB_reference_cli_failed"}]
"COBe_gfn2_force.inp"                    = [{matcher="M082", tol=5.0E-6, ref=0.0000000}]
"Hg2Cl2_gfn2_force.inp"                  = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
"Si_gfn2_fd_force.inp"                   = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
"Si_gfn2_fd_stress.inp"                  = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
# Low-symmetry periodic GFN2/tblite stress diagnostic enabled on this branch.
# DEBUG_STRESS_TENSOR matches the final finite-difference cell, whose symmetry is lower.
"Si_gfn2_asym_fd_stress.inp"             = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000}]
"Si_gfn2_kp_stress.inp"                  = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=4}]
"Si_gfn2_kp_333_stress.inp"              = [{matcher="DEBUG_stress_sum", tol=2.0E-4, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=14}]
"Si_gfn2_kp_kpsym.inp"                   = [{matcher="E_total", tol=1.0E-8, ref=-13.65677573470654},
                                             {matcher="N_special_kpoints", tol=0.0, ref=4}]
"Si_gfn2_kp_spglib_backend.inp"          = [{matcher="E_total", tol=1.0E-8, ref=-13.65677573470654},
                                             {matcher="N_special_kpoints", tol=0.0, ref=4}]
"Zn_fcc_gfn2_kp_k290.inp"                = [{matcher="E_total", tol=1.0E-8, ref=-0.528740963544749},
                                             {matcher="N_special_kpoints", tol=0.0, ref=14}]
"Ar_fcc_gfn2_ls.inp"                     = [{matcher="M011", tol=5.0E-8, ref=-17.12154132132343}]
"Ar_fcc_gfn2_force.inp"                  = [{matcher="M082", tol=1.0E-5, ref=0.0000000}]
"Ar_fcc_gfn2_stress.inp"                 = [{matcher="M042", tol=1.0E-5, ref=0.0000000}]
"Ar_fcc_gfn2_kp_debug.inp"               = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=4}]
"Ar_fcc_gfn2_kp_spglib_backend_debug.inp" = [{matcher="DEBUG_stress_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=4}]
"Ar_layer_gfn2_xz_kp_debug.inp"          = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_periodic_stress_sum", tol=2.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=2}]
"Ar2_chain_gfn2_x_kp_debug.inp"          = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
                                             {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=1}]
"Ar2_chain_gfn2_y_kp_debug.inp"          = [{matcher="DEBUG_stress_sum", tol=5.0E-6, ref=0.0000000},
                                             {matcher="DEBUG_periodic_stress_sum", tol=5.0E-6, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=1}]
"Ar_layer_gfn2_yz_kp_debug.inp"          = [{matcher="DEBUG_stress_sum", tol=5.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_periodic_stress_sum", tol=2.0E-5, ref=0.0000000},
                                             {matcher="DEBUG_force_sum", tol=1.0E-5, ref=0.0000000},
                                             {matcher="N_special_kpoints", tol=0.0, ref=2}]
#EOF
