# 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
# test mulliken constraints
"C2H4-init.inp"                         = [{matcher="E_total", tol=2.0E-14, ref=-12.67942273926137}]
"C2H4.inp"                              = [{matcher="E_total", tol=3.0e-14, ref=-13.40496396611267}]
# test ddapc constraints
"He2_ddapc_constraint.inp"              = [{matcher="E_total", tol=2.0e-12, ref=-5.11323431572759}]
"He2_ddapc_constraint-2.inp"            = [{matcher="E_total", tol=4.0e-05, ref=-5.1129697165992}]
"He2_ddapc_constraint-3.inp"            = [{matcher="E_total", tol=4.0e-09, ref=-7.96470106064961}]
# outer scf loop none
"He2_none.inp"                          = [{matcher="E_total", tol=3.0e-13, ref=-5.14307955352623}]
"He2_none_full_all.inp"                 = [{matcher="E_total", tol=7.0e-13, ref=-5.14635319173946}]
"He2_none_full_single.inp"              = [{matcher="E_total", tol=5.0e-13, ref=-5.14635321718498}]
"He2_none_full_inverse.inp"             = [{matcher="E_total", tol=2.0e-09, ref=-5.1463532149369504}]
"He2_lumos.inp"                         = []
# check that ot / geo / mo / pdos can be used together
"H2O-geo-ot-evals.inp"                  = [{matcher="E_total", tol=3.0e-13, ref=-17.05700904210535}]
"H2O-geo-ot-mols.inp"                   = [{matcher="E_total", tol=3.0e-13, ref=-33.78611760353696}]
"H2O-geo-ot-pdos.inp"                   = [{matcher="E_total", tol=3.0e-13, ref=-17.11088139705292}]
"H2O-geo-pdos.inp"                      = [{matcher="E_total", tol=5.0e-14, ref=-17.11090886162136}]
"H2O-geo-pdos_comp.inp"                 = [{matcher="E_total", tol=4.0e-13, ref=-17.11090886166302}]
"H2O-geo-ot-pdos-lumo-comp.inp"         = [{matcher="E_total", tol=3.0e-13, ref=-17.11088139705278}]
"H2O-geo-pdos_comp_list.inp"            = [{matcher="E_total", tol=4.0e-13, ref=-17.11090886166302}]
"H2O-geo-ot-lumo-all.inp"               = [{matcher="E_total", tol=9.0e-14, ref=-17.11058846146146}]
# sic ddapc decoupled
"sic_ddapc_rt.inp"                      = [{matcher="E_total", tol=2.0E-11, ref=-13.49667030531348}]
# introduce coeff
"He2_ddapc_constraint-4.inp"            = [{matcher="E_total", tol=2.0e-12, ref=-5.11329135077368}]
#test constraint on becke wight population
"H2-BECKE-MD.inp"                       = [{matcher="E_total", tol=1.0e-03, ref=-1.2233386124261501}]
"H2-diffBECKE-ET_coupling.inp"          = [{matcher="M011", tol=5.0e-08, ref=-1.24257949981589}]
# just energy with sic
"sic_energy.inp"                        = [{matcher="E_total", tol=6.0e-14, ref=-16.81972554793751}]
# elf
"C2H4-elf.inp"                          = [{matcher="E_total", tol=1.0E-14, ref=-13.40989428421623}]
# analytic poisson solver
"He_a_xyz.inp"                          = [{matcher="E_total", tol=2.0e-13, ref=-2.7989297163646398}]
"He_a_xz.inp"                           = [{matcher="E_total", tol=5.0e-11, ref=-2.79892785102722}]
"He_a_yz.inp"                           = [{matcher="E_total", tol=5.0e-11, ref=-2.79892785102722}]
"He_a_xy.inp"                           = [{matcher="E_total", tol=5.0e-11, ref=-2.79892785102722}]
"He_a_x.inp"                            = [{matcher="E_total", tol=2.0e-13, ref=-2.79892988624903}]
"He_a_y.inp"                            = [{matcher="E_total", tol=2.0e-13, ref=-2.79892988624903}]
"He_a_z.inp"                            = [{matcher="E_total", tol=2.0e-13, ref=-2.79892988624903}]
# DOS
"H2O-geo-dos-1.inp"                     = [{matcher="E_total", tol=5.0e-14, ref=-17.11090886164507}]
"H2O-geo-dos-2.inp"                     = [{matcher="E_total", tol=5.0e-14, ref=-17.11090886164507}]
#EOF
