# 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
#restart
H2O-OT-1.inp                      1     1e-13
#restart
H2O-OT-2.inp                      1     7e-14
#restart
H2O-OT-3.inp       1
#restart
H2O-OT-4.inp                      1     1e-13
# restart, state selective
H2O-OT-5.inp                      1     5e-14
# LSD 
H2-1.inp                          1     4e-13
H2-2.inp                          1     8e-13
H2-3.inp                          1     6e-13
# more complete OT testing
Ar-14.inp                         1     4e-13
Ar-15.inp                         1     3e-13
Ar-16.inp                         1     4e-13
Ar-17.inp                         1     4e-13
Ar-18.inp                         1     4e-13
Ar-19.inp                         1     4e-13
Ar-20.inp                         1     4e-13
Ar-21.inp                         1     3e-13
# OT and occuation
H2O-7.inp          1
H2O-8.inp                         1     2e-07
H2O-9.inp                         1     3e-09
H2O-10.inp                        1     2e-10
# OT ASPC
H2O-OT-ASPC-1.inp                 1     4e-14
H2O-OT-ASPC-2.inp                 1     3e-14
H2O-OT-ASPC-3.inp  1
H2O-OT-ASPC-4.inp                 1     3e-14
H2O-OT-ASPC-5.inp                 1     3e-14
H2O-OT-ASPC-6.inp  1
# Input driven basis set and potential
H2O-bs_input.inp                  1     4e-14
# Mode selectiv vibrational analysis and intensities
H2O-VIB-MS-INT-1.inp   21
H2O-VIB-MS-INT-2.inp   21
vib-mixed.inp           8
dip-mixed.inp          11
vib-int-mixed.inp       8
#broyden
H2O-broyden-1.inp                 1     3e-14
H2O-broyden-2.inp                 1     2e-10
#inverse_update_preconditioner solve
H2O-inverse_up.inp                1
#magnetic dipole moment
H2O-magnetic.inp                 17
