# 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
# isokinetic ensemble
"H2O-5.inp"                             = [{matcher="E_total", tol=2e-14, ref=-17.14546535886802}]
# the added_MOs keyword
"H2O-6.inp"                             = [{matcher="E_total", tol=2e-14, ref=-17.14603641519601}]
# tests BFGS and LBFGS and CG
"H2-geo-1.inp"                          = [{matcher="E_total", tol=3e-11, ref=-0.58531808517407002}]
"H2-geo-2.inp"                          = [{matcher="E_total", tol=2e-14, ref=-1.12365243716354}]
"H2-geo-3.inp"                          = [{matcher="E_total", tol=4e-14, ref=-1.12364549811055}]
"H2-geo-4.inp"                          = [{matcher="E_total", tol=8e-13, ref=-1.09108573600833}]
"H2-geo-5.inp"                          = [{matcher="E_total", tol=1E-11, ref=-1.15154865139492}]
# some problems with CU
"Cu.inp"                                = [{matcher="E_total", tol=5.0E-14, ref=-64.51883502594850}]
# test derivatives and keywords
"H2O-debug-1.inp"                       = [{matcher="E_total", tol=3e-14, ref=-8.12084591824419}]
"H2O-debug-2.inp"                       = [{matcher="E_total", tol=1.0E-14, ref=-16.00183627257292}]
"H2O-debug-3.inp"                       = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-4.inp"                       = [{matcher="E_total", tol=4e-14, ref=-15.74262975093193}]
"H2O-debug-5.inp"                       = [{matcher="M086", tol=2e-7, ref=-0.535129866059}]
"H2O-debug-6.inp"                       = [{matcher="M086", tol=2e-7, ref=-0.535125994114}]
"H2O-debug-7.inp"                       = [{matcher="E_total", tol=4e-12, ref=-34.01122049558151}]
"H2O-debug-8.inp"                       = [{matcher="M086", tol=4e-10, ref=-0.482971230807}]
# new colvar
"C2H4-meta.inp"                         = [{matcher="E_total", tol=7e-14, ref=-14.34745108304332}]
# improved atomic_kind
"test-pdb.inp"                          = [{matcher="E_total", tol=4e-12, ref=-115.77996962516318}]
# Spin density DDAP charges
"H2O+SC.inp"                            = []
# spin restraint
"spin_restraint.inp"                    = [{matcher="E_total", tol=4e-10, ref=-4.63875114446213}]
#New grouping colvar
"H2O-meta_g.inp"                        = [{matcher="E_total", tol=2e-14, ref=-17.16168353866058}]
#Colvar for hydronium
"H2O-meta_hydro.inp"                    = [{matcher="E_total", tol=1e-12, ref=-77.65379785769734}]
#NPT ensemble with QS
"H2O-7.inp"                             = [{matcher="E_total", tol=3e-14, ref=-17.14737299451047}]
#test wavelet based poisson solver for different boundary conditions
"H2O_wavelet_free.inp"                  = [{matcher="E_total", tol=2e-13, ref=-16.59417144640717}]
"H2O_wavelet_free2.inp"                 = [{matcher="E_total", tol=4e-13, ref=-16.58217277110943}]
"H2O_wavelet_XY.inp"                    = [{matcher="E_total", tol=3e-14, ref=-16.58705134722980}]
"H2O_wavelet_XZ.inp"                    = [{matcher="E_total", tol=3e-14, ref=-16.58705134722980}]
"H2O_wavelet_YZ.inp"                    = [{matcher="E_total", tol=3e-14, ref=-16.58705134722980}]
#function to compute splined values - distributed grids
"NO2-EFG-1.inp"                         = [{matcher="M019", tol=7e-09, ref=0.2895206349779316}]
"H2O-8.inp"                             = [{matcher="E_total", tol=6e-13, ref=-16.99998002342145}]
"H2O-9.inp"                             = [{matcher="E_total", tol=5e-13, ref=-17.16151288984377}]
# a system with a very small (1x1) KS matrix
"H.inp"                                 = [{matcher="E_total", tol=2e-13, ref=-0.40345508311902}]
# one (ghost) atom has no basis set associated
"basis_none_1.inp"                      = [{matcher="E_total", tol=3e-12, ref=-17.10979009087199}]
"basis_none_2.inp"                      = [{matcher="E_total", tol=2e-12, ref=-17.11098029934005}]
# cell opt with a restart
"cell-1.inp"                            = [{matcher="M007", tol=1.0E-14, ref=-21.0495583581}]
"cell-2.inp"                            = [{matcher="M007", tol=1.0E-14, ref=-21.0496558677}]
#multiple ddapc restraints
"He3_multi_ddapc.inp"                   = [{matcher="E_total", tol=3e-09, ref=-7.58374882585469}]
#many added MOS with LSD
"N.inp"                                 = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}]
"N_notfixedMM.inp"                      = [{matcher="E_total", tol=3e-09, ref=-9.73919922245225}]
#new diagonalization
"h2o-otdiag.inp"                        = [{matcher="E_total", tol=8e-13, ref=-17.09951347030604}]
"h2o-diag.inp"                          = [{matcher="E_total", tol=6e-14, ref=-16.10105776251690}]
"h2o-diag-sub.inp"                      = [{matcher="E_total", tol=6e-14, ref=-17.10796281427774}]
"h2o-otdiag-lsd.inp"                    = [{matcher="E_total", tol=1E-13, ref=-12.43939517338400}]
#external electrostatic field
"H2O-extpot.inp"                        = [{matcher="M011", tol=2e-12, ref=-17.140002715561561}]
"H-extpot.inp"                          = [{matcher="M011", tol=1e-12, ref=0.367583149161544}]
"H2O-analytic_vee.inp"                  = [{matcher="M011", tol=3e-12, ref=-17.165089831918642}]
"H2O-read_cube.inp"                     = [{matcher="M011", tol=3e-12, ref=-17.165069594404645}]
# welltempered metadynamics
"2H2O_meta_welltemp.inp"                = [{matcher="E_total", tol=8e-14, ref=-34.16302155139748}]
"ND3_meta_welltemp.inp"                 = [{matcher="E_total", tol=2e-14, ref=-11.80921591725154}]
# gapw + npt
"H2O-gapw.inp"                          = [{matcher="E_total", tol=3e-14, ref=-17.138804316237351}]
#EOF
