# 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             -17.16034506414043
H2O-gapw-all.inp                                       1    1.0E-14             -75.88129901177527
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             -11.26886317831731
# tests GAPW  6-311++G(3df,3pd)
HF_gapw_all_LB.inp                                     1      2e-12            -98.788147813994456
# tests GAPW  6-311++G(3df,3pd) and LSD
OF_gapw_all_lsd_LB.inp                                 1      2e-10            -174.10093735008826
# 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      7e-10              -5.02915069972336
# new option : stride_xyz
H2O-gapw-gth-pvh.inp                                   1      3e-14             -17.16034506414043
# localization with non orthorhombic cell
H2O-gapw-all_noortho.inp                               1    1.0E-14             -75.88145710711736
H2O-gapw-all_localize_noortho.inp                     23      2e-09                   7.0317611595
H2O-gapw-all_localize_crazy_noortho.inp               23      2e-09                   7.0317611684
# TPSS functional
Be_GAPW.inp                                            1      7e-13             -14.78558413889751
# Single atom isolated function
Na_atom.inp                                            1      5e-13            -154.80563563671905
#
h2o_dist.inp                                           1      6e-13             -17.10541211310302
H2S-gapw-gop.inp                                       1      5e-13             -11.25667348799467
H2S-gapw-ot.inp                                        1      1e-12             -11.03318649928833
H2S-gapw-gop-ot.inp                                    1      3e-13             -11.25777225805304
# XRD total density output to file
xrd.inp                                                0
# TEST GAPW meta functional (was buggy, now corrected. Edit: was wrongly corrected, now OK)
HF_gapw_TPSS.inp                                       1      1e-10            -100.38256127620652
# GAPW Voronoi integration
HF_voronoi.inp                                         1      1e-10             -24.76685070840898
HF_all_voronoi.inp                                     1      1e-10             -99.81892929878380
#EOF
