# 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
# QM/MM
Ar-qmmm.inp                                            1      3e-11              -5.23877205327694
H2O-qmmm-gauss-1.inp                                   1      2e-13             -16.70851092184132
H2O-qmmm-gauss-2.inp                                   1      2e-13             -16.86188849951898
H2O-qmmm-gauss-3.inp                                   1      3e-13             -16.83342020737120
H2O-qmmm-gauss-4.inp                                   7    1.0E-14                 -16.8201504947
H2O-qmmm-gauss-5.inp                                   1      2e-13             -16.86188849951898
H2O-qmmm-gauss-6.inp                                   1      3e-13             -16.78375982393304
H2O-qmmm-gauss-7.inp                                   1      2e-13             -16.89896479548539
H2O-qmmm-gauss-8.inp                                   1      2e-13             -16.87501328403041
H2O-qmmm-gauss-9.inp                                   1      2e-13             -16.69361998788292
H2O-qmmm-gauss-10.inp                                  1      2e-13             -16.76034008277382
H2O-qmmm-gauss-11.inp                                  7    1.0E-14                 -16.5977721447
H2O-qmmm-gauss-12.inp                                  1      3e-13             -16.85836829399367
H2O-qmmm-gauss-13.inp                                  1      9e-13             -16.67363982385439
H2O-qmmm-none-1.inp                                    7    1.0E-14                 -16.8984814276
H2O-qmmm-gauss-14.inp                                  7    1.0E-14                 -17.1808434448
H2O-qmmm-gauss-15.inp                                  7      6e-12                 -17.1591059585
H2O-qmmm-gauss-16.inp                                  7    1.0E-14                 -17.1808130385
H2O-qmmm-gauss-17.inp                                  7    1.0E-14                 -17.1808263887
H2O-qmmm-gauss-18.inp                                  7      6e-12                 -17.4328106395
H2O-qmmm-gauss-19.inp                                  7      6e-12                 -17.4328106395
H2O-qmmm-none-force-mixing-1.inp                       1      6e-13             -33.47241414134874
H2O-qmmm-gauss-force-mixing-1.inp                      1      7e-13             -50.19552620361094
#EOF
