# 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
# Martyna-Tuckerman 3D
H+.inp                            1     3e-11
H+.TI.inp                         1     3e-11
He2H-.inp                         1     9e-12
# Bloechl decoupling technique
H+-bloechl.inp                    1     6e-11
He2H-bloechl-md.inp               1     2e-11
He2H-bloechl.inp                  1     4e-12
H2O-bloechl.inp                   1     1e-13
H2O-bloechl-Spl.inp               1     2e-14
H2O-bloechl-restraint.inp         1     3e-12
# S**2
CN.inp             4
# testing of distributed rs grids
rsgrid-dist-1.inp                 1     4e-14
#BSSE
2H2O_bsse.inp      5
2H2O_bsse_r.inp    5
# This file is created from the previous run..
#H2O-1_3.restart    5
3H2O_bsse.inp      5
3H2O_bsse_multi_LIST.inp      5
OH-H2O-bsse.inp    5
# Langevin dynamics
H2O-langevin-1.inp 1
H2O-langevin-2.inp 1
#Ref grid
H2O-ref-1.inp      1
H2O-ref-2.inp                     1     3e-14
# All-to-all single communication in parallel runs
H2O-ata.inp                       1     1e-08
# Lowdin charges
CN-lowdin.inp 41
# High-spin restricted open Kohn-Sham
H-ROKS.inp                        1     4e-14
N-ROKS.inp                        1     2e-13
O2-ROKS.inp        1
# Onsager Model
H+solv1.inp                       1     1e-12
H2O-solv.inp                      1     1e-13
#XC_FUN NONE
H2O-xc_none.inp                   1     2e-14
# ghost atom dynamics
dynamics.inp                      1     3e-11
# RESP charges
CH3OH.inp          0
# distributed non-ortho grids
rsgrid-dist-2.inp                 1     3e-14
# also write wavefunctions
rsgrid-dist-3.inp                 1     3e-14
# ghost atom dynamics at high cutoff highlights problems
dynamics-2.inp                    1     2e-13
ghost_overlap.inp                 1     7e-14
ghost_overlap_vdw.inp             1     7e-14
# Population analyses
NO2-mulliken.inp 41
NO2-lowdin.inp 41
# Test the new option relax_multiplicity
O2-UKS-GPW-relax_multip.inp  1
H2O-UKS-GPW-relax_multip.inp      1     1e-13
O2-UKS-OTdiag-relax_multip.inp    1     5e-14
