# 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
#      for details see cp2k/tools/do_regtest
#
# Geometry optimisation
geo_opt_bfgs.inp                                      11    1.0E-14            -35.282422070543703
geo_opt_cg_2pnt.inp                                   11      2e-14            -35.282422123859703
geo_opt_cg_fit.inp                                    11    1.0E-12              -35.2824221258401
geo_opt_cg_gold.inp                                   11    1.0E-14            -35.282422125930793
geo_opt_lbfgs.inp                                     11    1.0E-14            -35.282422125160856
# Direct cell optimisation (combined geometry and cell optimiser)
cell_opt_direct_bfgs.inp                              11    1.0E-14            -35.644084205321462
cell_opt_direct_cg_2pnt.inp                           11    1.0E-14            -35.644084205340675
cell_opt_direct_cg_gold.inp                           11      4e-10            -35.644084195146633
cell_opt_direct_lbfgs.inp                             11    3.0E-11            -35.644084204213243
# Cell optimisation
cell_opt_bfgs_geo_opt_bfgs.inp                        11    1.0E-14            -35.644084174653557
cell_opt_bfgs_geo_opt_lbfgs.inp                       11      8e-10            -35.644084152053679
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp                  11      1e-11            -35.644084203937524
cell_opt_cg_2pnt_geo_opt_lbfgs.inp                    11      2e-09            -35.644084203808582
cell_opt_lbfgs_geo_opt_lbfgs.inp                      11      4e-09            -35.644084195558335
# Geometry optimisation using core-shell models
cs_geo_opt_bfgs.inp                                   11    1.0E-14            -34.165775691654950
cs_geo_opt_cg_2pnt.inp                                11      2e-14            -34.165775860241943
cs_geo_opt_cg_fit.inp                                 11    1.0E-11            -34.165775838192260
cs_geo_opt_cg_gold.inp                                11    1.0E-14            -34.165775835825670
cs_geo_opt_lbfgs.inp                                  11    1.0E-14            -34.165775670048319
# Direct cell optimisation using core-shell models
cs_cell_opt_direct_bfgs.inp                           11    1.0E-14            -34.187395867233498
cs_cell_opt_direct_cg_2pnt.inp                        11    1.0E-14            -34.187395869049013
cs_cell_opt_direct_cg_gold.inp                        11      5e-11            -34.187395868578747
cs_cell_opt_direct_lbfgs.inp                          11    1.0E-14             -34.18739586621215
# Cell optimisation using core-shell models
cs_cell_opt_bfgs_geo_opt_bfgs.inp                     11    1.0E-14            -34.187394923767854
cs_cell_opt_bfgs_geo_opt_lbfgs.inp                    11      2e-08            -34.187395701823966
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp               11      2e-12            -34.187395859433593
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp                 11      2e-09            -34.187395863249009
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp                   11      4e-09            -34.187395819688689
# Test parsing of products
mc_cs_geo_opt_lbfgs.inp                               11      1e-08           -136.663104867266583
# Cell symmetry constraint
cell_sym_cubic.inp                                    11      1e-10            -129.12247913626771
cell_sym_hexagonal_gamma_120.inp                      11      4e-09            -129.05206532631195
cell_sym_hexagonal_gamma_60.inp                       11      4e-09            -129.05206533232612
cell_sym_hexagonal.inp                                11      4e-09            -129.05206533232612
cell_sym_monoclinic.inp                               11      3e-09            -129.28637033131494
cell_sym_monoclinic_gamma_ab.inp                      11      3e-09            -129.23692670296523
cell_sym_none.inp                                     11      4e-09            -129.28637032411459
cell_sym_orthorhombic.inp                             11      1E-11            -129.28636945323004
cell_sym_rhombohedral.inp                             11      1E-13            -129.03437105082563
cell_sym_tetragonal_ab.inp                            11      2e-09             -129.2369243617301
cell_sym_tetragonal_ac.inp                            11      2e-08            -129.22195126442756
cell_sym_tetragonal_bc.inp                            11      1E-13            -129.12318608682179
cell_sym_tetragonal.inp                               11      2e-09             -129.2369243617301
cell_sym_triclinic.inp                                11      2e-09            -129.28637032103501
# Cell optimisation constraint
cell_opt_constraint_none.inp                          11    1.0E-10          -1210.562919201514887
cell_opt_constraint_xy.inp                            11    1.0E-10          -1210.460826328278017
cell_opt_constraint_z.inp                             11    1.0E-10          -1210.524637046745283
#EOF
