# 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             -17.14546535886802
# the added_MOs keyword
H2O-6.inp                                              1      2e-14             -17.14603641519601
# tests BFGS and LBFGS and CG
H2-geo-1.inp                                           1      3e-11           -0.58531808517407002
H2-geo-2.inp                                           1      2e-14              -1.12365243716354
H2-geo-3.inp                                           1      4e-14              -1.12364549811055
H2-geo-4.inp                                           1      8e-13              -1.09108573600833
H2-geo-5.inp                                           1      1E-11              -1.15154865139492
# some problems with CU
Cu.inp                                                 1    5.0E-14             -64.51883502594850
# test derivatives and keywords
H2O-debug-1.inp                                        1      3e-14              -8.12084591824419
H2O-debug-2.inp                                        1    1.0E-14             -16.00183627257292
H2O-debug-3.inp                                        1      4e-14             -15.74262975093193
H2O-debug-4.inp                                        1      4e-14             -15.74262975093193
H2O-debug-5.inp                                       86      4e-10                -0.535129866059
H2O-debug-6.inp                                       86      4e-10                -0.535125994114
H2O-debug-7.inp                                        1      4e-12             -34.01122049558151
H2O-debug-8.inp                                       86      4e-10                -0.482971230807
# new colvar
C2H4-meta.inp                                          1      7e-14             -14.34735860769572
# improved atomic_kind
test-pdb.inp                                           1      4e-12            -115.77996962516318
# 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             -17.16168353866058
#Colvar for hydronium
H2O-meta_hydro.inp                                     1      1e-12             -77.65379785769734
#NPT ensemble with QS
H2O-7.inp                                              1      3e-14             -17.14737299451047
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp                                   1      2e-13             -16.59417144640717
H2O_wavelet_free2.inp                                  1      4e-13             -16.58217277110943
H2O_wavelet_XZ.inp                                     1      3e-14             -16.58705134722980
#function to compute splined values - distributed grids
NO2-EFG-1.inp                                         19      7e-09             0.2895206349779316
H2O-8.inp                                              1      6e-13             -16.99998002342145
H2O-9.inp                                              1      5e-13             -17.16151288984377
# 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             -17.10569678759877
basis_none_2.inp                                       1      2e-12             -17.11076726695875
# 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              -9.66927782045851
N_notfixedMM.inp                                       1      2e-13              -9.66080047890004
#new diagonalization
h2o-otdiag.inp                                         1      8e-13             -17.09951347030708
h2o-diag.inp                                           1      6e-14             -16.10105776251690
h2o-diag-sub.inp                                       1      6e-14             -17.10796281427774
h2o-otdiag-lsd.inp                                     1      1E-13             -12.43939517338400
#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            -17.165089831918642
H2O-read_cube.inp                                     11      3e-12            -17.165069594404645
# welltempered metadynamics
2H2O_meta_welltemp.inp                                 1      8e-14             -34.16302155139748
ND3_meta_welltemp.inp                                  1      2e-14             -11.80921591725154
# gapw + npt
H2O-gapw.inp                                           1      3e-14            -17.138804316237351
#EOF
