# 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
# test mulliken constraints
C2H4-init.inp                                          1    2.0E-14             -12.67942273926137
C2H4.inp                                               1      3e-14             -13.40449179131761
# test ddapc constraints
He2_ddapc_constraint.inp                               1      2e-12              -5.12409717641076
He2_ddapc_constraint-2.inp                             1      4e-05            -45.939163153444291
He2_ddapc_constraint-3.inp                             1      4e-09            -6.8373640812944796
# outer scf loop none
He2_none.inp                                           1      3e-13              -5.14307655580282
He2_none_full_all.inp                                  1      7e-13            -5.1463341944901098
He2_none_full_single.inp                               1      3e-13              -5.14635296460525
He2_none_full_inverse.inp                              1      2e-09            -5.1463532149369504
He2_lumos.inp                                          0
# check that ot / geo / mo / pdos can be used together
H2O-geo-ot-evals.inp                                   1      3e-13             -16.79779859561386
H2O-geo-ot-mols.inp                                    1      3e-13             -33.56384349082011
H2O-geo-ot-pdos.inp                                    1      3e-13             -17.11010057083330
H2O-geo-pdos.inp                                       1      5e-14             -17.11090886162136
H2O-geo-pdos_comp.inp                                  1      4e-14             -17.11090886166302
H2O-geo-ot-pdos-lumo-comp.inp                          1      3e-13             -17.11010057083329
H2O-geo-pdos_comp_list.inp                             1      4e-14             -17.11090886166302
H2O-geo-ot-lumo-all.inp                                1      9e-14             -17.08951226957496
# sic ddapc decoupled
sic_ddapc_rt.inp                                       1      2E-11             -13.49756236388298
# introduce coeff
He2_ddapc_constraint-4.inp                             1      2e-12            -5.1130698445832703
#test constraint on becke wight population
H2-BECKE-MD.inp                                        1      1e-03            -1.2233386124261501
H2-diffBECKE-ET_coupling.inp                          11      5e-08              -1.24257949981589
# just energy with sic
sic_energy.inp                                         1      6e-14             -16.68885651353145
# elf
C2H4-elf.inp                                           1    1.0E-14             -13.40989428421623
# analytic poisson solver
He_a_xyz.inp                                           1      2e-13            -2.7989297163646398
He_a_xz.inp                                            1      5e-11              -2.79892785102722
He_a_yz.inp                                            1      5e-11              -2.79892785102722
He_a_xy.inp                                            1      5e-11              -2.79892785102722
He_a_x.inp                                             1      2e-13              -2.79892988624903
He_a_y.inp                                             1      2e-13              -2.79892988624903
He_a_z.inp                                             1      2e-13              -2.79892988624903
# DOS
H2O-geo-dos-1.inp                                      1      5e-14             -17.11090886164507
H2O-geo-dos-2.inp                                      1      5e-14             -17.11090886164507
#EOF
