# 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           0.018426233707780001
H+.TI.inp                                              1      3e-11           0.018426233707780001
He2H-.inp                                              1      3e-08           -0.64219584186817003
# Bloechl decoupling technique
H+-bloechl.inp                                         1      6e-11           0.018423285333850001
He2H-bloechl-md.inp                                    1      2e-05           -0.53855807719486004
He2H-bloechl.inp                                       1      9e-12           -0.33998448719952001
H2O-bloechl.inp                                        1      2e-13             -17.15579833528768
H2O-bloechl-Spl.inp                                    1      3e-13             -17.15578542650509
H2O-bloechl-restraint.inp                              1      3e-12             -17.14839328266115
# S**2
CN.inp                                                 4    1.0E-14                       0.751382
# testing of distributed rs grids
rsgrid-dist-1.inp                                      1      3e-11              -1.71460241038275
#BSSE
2H2O_bsse.inp                                          5    1.0E-14                      -0.000221
2H2O_bsse_r.inp                                        5    1.0E-14                      -0.000221
# This file is created from the previous run..
#H2O-1_3.restart    5
3H2O_bsse.inp                                          5    1.0E-14                      -1.271011
3H2O_bsse_multi_LIST.inp                               5    1.0E-14                      -1.271011
OH-H2O-bsse.inp                                        5    1.0E-14                      -0.112213
# Langevin dynamics
H2O-langevin-1.inp                                     1      2e-14             -17.14549194468292
H2O-langevin-2.inp                                     1    1.0E-14             -17.14566019286764
#Ref grid
H2O-ref-1.inp                                          1      2e-14             -17.14023455320299
H2O-ref-2.inp                                          1      3e-14             -17.14023455845739
# All-to-all single communication in parallel runs
H2O-ata.inp                                            1      2e-08             -17.14619639410385
# Lowdin charges
CN-lowdin.inp                                         41    1.0E-14                       1.000000
# High-spin restricted open Kohn-Sham
H-ROKS.inp                                             1      4e-14              -0.47437344093798
N-ROKS.inp                                             1      2e-13              -9.72861898224368
O2-ROKS.inp                                            1    1.0E-14             -31.86289250218324
# Onsager Model
H+solv1.inp                                            1      3e-12              -0.10460403923644
H2O-solv.inp                                           1      2e-12             -14.76967241543246
H2O-solv2.inp                                          1      2e-12             -14.76967241543246
#XC_FUN NONE
H2O-xc_none.inp                                        1      5e-14             -13.34544293762806
# ghost atom dynamics
dynamics.inp                                           1      8e-09             -15.53408184176079
# RESP charges
CH3OH.inp                                              0
# distributed non-ortho grids
rsgrid-dist-2.inp                                      1      3e-14             -17.15330028606829
# also write wavefunctions
rsgrid-dist-3.inp                                      1      1e-13             -16.47649111001175
# ghost atom dynamics at high cutoff highlights problems
dynamics-2.inp                                         1      2e-13             -17.19699427513456
ghost_overlap.inp                                      1      7e-14             -17.10554013359490
ghost_overlap_vdw.inp                                  1      7e-14             -17.10561530430219
# Population analyses
NO2-mulliken.inp                                      41    1.0E-14                       1.000000
NO2-lowdin.inp                                        41    1.0E-14                       1.000000
# Test the new option relax_multiplicity
O2-UKS-GPW-relax_multip.inp                            1    5.0E-14             -31.86509210053504
H2O-UKS-GPW-relax_multip.inp                           1      1e-13             -17.15478069242800
O2-UKS-OTdiag-relax_multip.inp                         1      5e-14             -31.86509209577858
# Test reading LnPP2 
CeO2.inp                                               1      1e-12             -53.63329865956990
#EOF
