# 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
# tests GAPW GTH and ALL
H2O-gapw-gth.inp                                       1      3e-14            -17.160345064142241
H2O-gapw-all.inp                                       1    1.0E-14            -75.881299011768846
H2O-gapw-all_localize.inp        23     4e-10                   7.0288209649
H2O-gapw-all_localize_crazy.inp                       23    1.0E-14                   7.0288209644
H2O-gapw-all_loc_list.inp        23     4e-10             6.9876037457000004
H2O-gapwxc-gth.inp                                     1      2e-13             -17.16421780562204
# test with presence of soft S
H2S-gapw.inp                                           1      3e-13            -11.268863261240719
# tests GAPW  6-311++G(3df,3pd)
HF_gapw_all_LB.inp                                     1      1e-12            -98.788147813994456
# tests GAPW  6-311++G(3df,3pd) and LSD
OF_gapw_all_lsd_LB.inp                                 1      9e-14            -174.10093736583187
# keep special case alive
H-gapw-all.inp                                         1      2e-13           -0.49303180665610002
# test the full_all with LSD and GAPW
He2-all.inp                                            1      3e-13              -5.00398521082516
He2-all-md.inp                    1     6e-13              -5.02915069972336
# new option : stride_xyz
H2O-gapw-gth-pvh.inp                                   1      3e-14            -17.160345064142241
# localization with non orthorhombic cell
H2O-gapw-all_noortho.inp                               1    1.0E-14             -75.88145710711659
H2O-gapw-all_localize_noortho.inp                     23      2e-09                   7.0317611595
H2O-gapw-all_localize_crazy_noortho.inp               23    1.0E-14                   7.0317611684
# TPSS functional
Be_GAPW.inp                                            1      7e-13             -14.78558413889751
# Single atom isolated function
Na_atom.inp                                            1      5e-13            -154.80563524480456
#
h2o_dist.inp                                           1      3e-13            -17.105412108849169
H2S-gapw-gop.inp                  1     5e-13            -11.256673448643211
H2S-gapw-ot.inp                                        1      1e-12             -11.03318707197139
H2S-gapw-gop-ot.inp               1     3e-13             -11.25777226642027
# XRD total density output to file
xrd.inp                                                0
# TEST GAPW meta functional (buggy)
HF_gapw_TPSS.inp                                       1      1e-10            -100.48142999322224
#EOF
