# 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
# some tests of restricted
"N3-1.inp"                              = [{matcher="E_total", tol=1e-13, ref=-29.598211761677990}]
"N3-2.inp"                              = [{matcher="E_total", tol=1e-11, ref=-29.65939373138649}]
# some tests of SIC needs restarting from N3-1 for stability
# teo: no need anymore due to the new way of handling the restart
#      file. it's not overwritten anymore..
"N3-3.inp"                              = [{matcher="E_total", tol=3e-10, ref=-29.49122674036549}]
"N3-4.inp"                              = [{matcher="E_total", tol=3e-11, ref=-29.21535560440269}]
"N3-5.inp"                              = [{matcher="E_total", tol=5e-11, ref=-29.50709985381931}]
"N3-6.inp"                              = [{matcher="E_total", tol=2e-10, ref=-29.47190049770736}]
"N3-7.inp"                              = [{matcher="E_total", tol=4e-11, ref=-29.35328159461529}]
"N3-8.inp"                              = [{matcher="E_total", tol=2e-11, ref=-27.52917558728047}]
"N3-9.inp"                              = [{matcher="E_total", tol=8e-07, ref=-29.518552099878299}]
"N3-10.inp"                             = [{matcher="E_total", tol=2e-12, ref=-29.768854965665940}]
# further sics
"H2O-sic-ad-1.inp"                      = [{matcher="E_total", tol=6e-14, ref=-16.09479367271414}]
"H2O-sic-ad-2.inp"                      = [{matcher="E_total", tol=4e-14, ref=-16.19214132901788}]
# running H LSD
"H-1.inp"                               = [{matcher="E_total", tol=1e-13, ref=-0.48748052127266}]
"H-2.inp"                               = [{matcher="E_total", tol=8e-14, ref=-0.48747588716604001}]
# elec_conf
"H2O-1.inp"                             = [{matcher="E_total", tol=5e-14, ref=-15.42239209735920}]
# outer scf with FULL_ALL
"H2O.inp"                               = [{matcher="E_total", tol=4e-13, ref=-17.1615063648948}]
# different parallel distributions
"H2O-dist-1.inp"                        = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}]
"H2O-dist-2.inp"                        = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}]
"H2O-dist-3.inp"                        = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}]
"H2O-dist-4.inp"                        = [{matcher="E_total", tol=8e-14, ref=-34.28553811389267}]
"H2O-dist-8.inp"                        = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}]
"H2_trip.inp"                           = [{matcher="E_total", tol=2e-12, ref=-0.71740623265306}]
"C-sic-1.inp"                           = [{matcher="E_total", tol=5e-13, ref=-5.30145304131208}]
"C-sic-2.inp"                           = [{matcher="E_total", tol=1e-13, ref=-5.32760575352303}]
# ot with fractional occupations
"C_ot.inp"                              = [{matcher="E_total", tol=1e-13, ref=-5.33746454516253}]
# use of the fermi distribution
"C_fermi.inp"                           = [{matcher="E_total", tol=1e-13, ref=-5.34109284627944}]
"Al_fermi.inp"                          = [{matcher="E_total", tol=5e-14, ref=-8.17296838715160}]
# go through planned FFTs, but don't check results, they will depend on the selected plan
"H2O-plan-2.inp"                        = []
"H2O-plan-3.inp"                        = []
#broyden minimization
"H2O-broy.inp"                          = [{matcher="E_total", tol=5.0E-14, ref=-15.92280592863554}]
#BASIC_SPATIAL_DISTRIBUTION test
"H2O-dist-17.inp"                       = [{matcher="E_total", tol=9e-14, ref=-33.47012389900991}]
#CG ADAPT/DIIS tests
"CH4-1.inp"                             = [{matcher="E_total", tol=1e-13, ref=-7.94506870641918}]
"CH4-2.inp"                             = [{matcher="E_total", tol=1e-13, ref=-7.94506870642183}]
"CH4-3.inp"                             = [{matcher="E_total", tol=1e-13, ref=-7.94506870642185}]
#EOF
