# 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                                              1      2e-14             -17.14546535885577
# the added_MOs keyword
H2O-6.inp                                              1      2e-14             -17.14603641576940
# tests BFGS and LBFGS and CG
H2-geo-1.inp                                           1      2e-11           -0.58531808517407002
H2-geo-2.inp                                           1    1.0E-14              -1.12365243716354
H2-geo-3.inp                                           1      4e-14              -1.12364549811055
H2-geo-4.inp                                           1      4e-13              -1.09108573590439
H2-geo-5.inp                                           1      1E-11              -1.15154865141102
# some problems with CU
Cu.inp                                                 1    1.0E-14             -64.51883511637986
# test derivatives and keywords
H2O-debug-1.inp                   1     3e-14              -8.12084591824419
H2O-debug-2.inp                                        1    1.0E-14             -16.00183627256370
H2O-debug-3.inp                                        1      4e-14             -15.74262975087415
H2O-debug-4.inp                                        1      4e-14             -15.74262975087415
# new colvar
C2H4-meta.inp                                          1      7e-14             -14.34735860769307
# improved atomic_kind
test-pdb.inp                      1     3e-13            -115.77996962493103
# Spin density DDAP charges
H2O+SC.inp                                             0
# spin restraint
spin_restraint.inp                                     1      9e-11            -4.6386880246752602
#New grouping colvar
H2O-meta_g.inp                    1     2e-14             -17.16168353864566
#Colvar for hydronium
H2O-meta_hydro.inp                                     1      1e-13             -77.65379785881467 
#NPT ensemble with QS
H2O-7.inp                                              1      3e-14             -17.14737299477585
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp                                   1      1e-13            -16.594171446977342
H2O_wavelet_free2.inp                                  1      3e-14            -16.582172771025778
H2O_wavelet_XZ.inp                1     3e-14             -16.58705134777258
#function to compute splined values - distributed grids
NO2-EFG-1.inp                    19     7e-09            0.28952078662756131
H2O-8.inp                                              1      2e-13             -16.99998000521669
H2O-9.inp                                              1      2e-13            -17.161512889864429
# a system with a very small (1x1) KS matrix
H.inp                                                  1      2e-13              -0.40345508311902
# one (ghost) atom has no basis set associated
basis_none_1.inp                                       1      3e-12            -17.105695832610849
basis_none_2.inp                                       1      1e-12             -17.11076702829529
# cell opt with a restart
cell-1.inp                                             7    1.0E-14                 -21.0495583581
cell-2.inp                                             7    1.0E-14                 -21.0496558677
#multiple ddapc restraints
He3_multi_ddapc.inp                                    1      3e-09              -7.33496694404064
#many added MOS with LSD
N.inp                                                  1      2e-13              -9.66927782728161
N_notfixedMM.inp                                       1      2e-13              -9.66080048623250
#new diagonalization
h2o-otdiag.inp                                         1      4e-13            -17.099513470015619
h2o-diag.inp                                           1      6e-14            -16.101057762203698
h2o-diag-sub.inp                                       1      6e-14             -17.10796281400148
h2o-otdiag-lsd.inp                                     1      1E-13            -12.439395172921079
#external electrostatic field
H2O-extpot.inp                   11     2e-12            -17.140002715561561
H-extpot.inp                                          11      1e-12              0.367583149161544
H2O-analytic_vee.inp             11     3e-12            -17.165089831978857
H2O-read_cube.inp                11     3e-12            -17.165069594465521
# welltempered metadynamics
2H2O_meta_welltemp.inp                                 1      2e-14            -34.163021551576243
ND3_meta_welltemp.inp             1     2e-14             -11.80921591726063
# gapw + npt
H2O-gapw.inp                                           1      3e-14            -17.138804316237351
#EOF
