# 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
H2O.inp                                                1    4.0E-14            -17.13993164015302
H2O-print.inp                                          1    4.0E-14            -17.13993164015302
#restart
H2O-OT-1.inp                                           1      4e-13             -17.13993288492818
#restart
H2O-OT-2.inp                                           1      8e-14             -17.13993271168255
#restart
H2O-OT-3.inp                                           1      7e-14            -17.140105652826129
#restart
H2O-OT-4.inp                                           1      1e-13             -17.13983663781175
# restart, state selective
H2O-OT-5.inp                                           1      5e-14             -17.14028119979584
# LSD
H2-1.inp                                               1      4e-13           -0.81434928939885998
H2-2.inp                                               1      8e-13           -0.80551808334119002
H2-3.inp                                               1      6e-13           -0.81893458480536996
# more complete OT testing
Ar-14.inp                                              1      4e-13             -20.95260104206562
Ar-15.inp                                              1      3e-13            -20.949153287444471
Ar-16.inp                                              1      4e-13             -20.95260104206562
Ar-17.inp                                              1      4e-13             -20.94915310647679
Ar-18.inp                                              1      4e-13             -20.95260104206562
Ar-19.inp                                              1      4e-13            -20.949153294889189
Ar-20.inp                                              1      4e-13             -20.95260104206562
Ar-21.inp                                              1      3e-13            -20.949153295811559
# OT and occuation
H2O-7.inp                                              1    1.0E-14            -16.611319626093149
H2O-8.inp                                              1      2e-07            -16.810982640293279
H2O-9.inp                                              1      3e-09            -16.811010284996321
H2O-10.inp                                             1      2e-10            -16.811011547670141
# OT ASPC
H2O-OT-ASPC-1.inp                                      1      4e-14            -17.139932947723182
H2O-OT-ASPC-2.inp                                      1      3e-14            -17.139941910069489
H2O-OT-ASPC-3.inp                                      1      2e-14            -17.139941991883049
H2O-OT-ASPC-4.inp                                      1      3e-14             -17.13994198373085
H2O-OT-ASPC-5.inp                                      1      3e-14             -17.13993068757226
H2O-OT-ASPC-6.inp                                      1      5e-14             -17.13941008471566
# Input driven basis set and potential
H2O-bs_input.inp                                       1      4e-14             -17.13993294311388
#broyden
H2O-broyden-1.inp                                      1      3e-14             -17.16150835997220
H2O-broyden-2.inp                                      1      2e-05            -17.160495479573299
#inverse_update_preconditioner solve
H2O-inverse_up.inp                                     1    1.0E-14             -17.14017488354676
#magnetic dipole moment
H2O-magnetic.inp                                      17    1.0E-14                     0.65963137
#EOF
