# 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
Ar.inp                                                 1      3e-13             -21.04944231395054
NO2_lsd.inp                                            1      5e-14             -41.80953286582599
#QS
Ar-2.inp                                               1      3e-13             -21.04944231395055
Ar-3.inp                                               1       1e-8             -21.04610861679239
H2O_tddfpt.inp                                         0
H2O-tddfpt-saop.inp                                    1      1e-13             -17.25120086999037
Ar-4.inp                                               1      4e-13             -21.02354170107187
Ar-5.inp                                               1      4e-13             -20.99356122928001
pyridine.inp                                           1      2e-13             -57.88808976772817
Ar-12.inp                                              1    2.0E-14             -20.98454527375586
# these should in fact have all 'identical' energies
Ar-6.inp                                               1      2e-13             -63.10192148105194
Ar-7.inp                                               1      2e-13             -63.10192148105187
Ar-8.inp                                               1      2e-13             -63.10192148105187
#
Ar-9.inp                                               1      2e-13             -63.29915444324068
Ar-10.inp                                              1      2e-13             -63.29916456439326
Ar-11.inp                                              1      2e-13             -63.29916456439327
# b97grimme and electronic kineitc energy
Ar-13.inp                                              1      8e-13             -21.19887770475340
# different pseudo style
K2.inp                                                 1      8e-12              -0.37652979317666
H2.inp                                                 1      2e-14              -1.06345574964568
# printing of structure data
H2O-geoopt.inp                                         1      8e-14             -17.15265559026891
H2O-fixed.inp                                          1      4e-14             -17.15247383327702
h2o_dip_berry.inp                                     17    1.0E-14                     2.91646301
h2o_dip_iso.inp                                       17    1.0E-14                     2.88539751
#pre-processor
H2-inpp.inp                                            0
# vdW correction
vdW_PP_GRIMME.inp                                     33    1.0E-14              -0.00291071418172
# core_ppl on grid
core_pp_1.inp                                          1      8e-14             -17.06757316686475
core_pp_2.inp                                          1      3e-14             -16.52445511182576
# vdW correction
vdW_PP_GRIMME_p1.inp                                  33    1.0E-14              -0.00136518419307
vdW_PP_GRIMME_p2.inp                                  33    1.0E-14              -0.03685997321302
# finer xc grids
Ar-fine-1.inp                                          1      4e-14             -21.10344502369165
# a basis none first kind
H2O-none.inp                                           1      3e-14             -17.64549062000253
# Test printing of sparse matrices without headers
H2O-noheader.inp                                       1      3e-14             -17.64549062000253
# extended pseudopotentials
h4.t1.inp                                              1      4e-14              -2.09271001057907
h4.t2.inp                                              1      2e-13              -1.16908577343929
h4.t3.inp                                              1      9e-14              -2.02728809228922
h4.t4.inp                                              1      6e-14             2.20545334174384
h4.t5.inp                                              1      4e-14              -2.09271001057907
h2.t1.inp                                              1      9e-14              -1.13667556232085
h2.t2.inp                                              1      5e-14            -1.13667556232085
# EV93 xc functional
Li2-0-SCF-PBE.inp                                     53      2e-14            -3.49794779473645
Li2-1-nSCF-EV.inp                                     53      4e-14              -3.56444711606754
Li2-2-nSCF-EV93.inp                                   53    1.0E-14              -3.88884912686047
Li2-3-nSCF-EV93.inp                                   52    1.0E-14                 0.054496680776
Li2-4-nSCF-EV93.inp                                   48    1.0E-14                -0.128993904859
# debug
Ne_debug.inp                                           1      1e-13             -34.33457110264323
# ghost md
ghost_md.inp                                           1    1.0E-14                              0
#
hf.inp                                                 1    1.0E-10             -19.51410572400417
#
He_PBE.inp                                             1    1.0E-13              -1.14398524502663
#
h2q.inp                                                1    1.0E-10              -0.76162210587786
# Mol Dipole Voronoi
moldip_voronoi.inp                                     1    1.0E-10             -41.88176215391840
#EOF
