# 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
# see regtest/TEST_FILES
"base1.inp"                             = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base2.inp"                             = [{matcher="E_total", tol=5e-12, ref=-4.08612338013299}]
"base3.inp"                             = [{matcher="E_total", tol=5e-12, ref=-4.08520460432732}]
"dftb3_h2o_ls.inp"                      = [{matcher="M011", tol=1.0E-10, ref=-4.08389557447290}]
"dftb3_o2_uks_ls.inp"                   = [{matcher="M011", tol=1.0E-10, ref=-6.47675727324273}]
"dftb3_h2o_force.inp"                   = [{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_uks_force.inp"               = [{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_gamma_stress.inp"            = [{matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_force.inp"                = [{matcher="N_special_kpoints", tol=0.0, ref=4},
                                           {matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_stress.inp"               = [{matcher="N_special_kpoints", tol=0.0, ref=4},
                                           {matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_spglib_backend_force.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4},
                                           {matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_kp_spglib_backend_stress.inp" = [{matcher="N_special_kpoints", tol=0.0, ref=4},
                                            {matcher="M042", tol=1.0E-6, ref=0.0}]
"dftb3_h2o_direct_stress.inp"           = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000},
                                           {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000}]
"dftb3_h2o_x_direct_kp_debug.inp"       = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000},
                                           {matcher="DEBUG_periodic_stress_sum", tol=1.0E-7, ref=0.0000000},
                                           {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
                                           {matcher="N_special_kpoints", tol=0.0, ref=1}]
"dftb3_h2o_yz_direct_kp_debug.inp"      = [{matcher="DEBUG_stress_sum", tol=1.0E-7, ref=0.0000000},
                                           {matcher="DEBUG_periodic_stress_sum", tol=1.0E-7, ref=0.0000000},
                                           {matcher="DEBUG_force_sum", tol=1.0E-6, ref=0.0000000},
                                           {matcher="N_special_kpoints", tol=0.0, ref=2}]
"str1.inp"                              = [{matcher="E_total", tol=5e-12, ref=-4.08612900850098}]
"str2.inp"                              = [{matcher="E_total", tol=5e-12, ref=-32.67545045484238}]
"str3.inp"                              = [{matcher="E_total", tol=5e-12, ref=-4.08521609759106}]
#EOF
