# 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
# see regtest/TEST_FILES
#
HeH-noconstraint.inp                                   1      2e-13              -3.01067446615060
He+-noconstraint.inp                                   1      2e-13              -2.05007934458372
H-noconstraint.inp                                     1      4e-13              -0.45734465780293
# These tests use different constraint formalisms so their value differs (see outputted charges)
HeH-cdft-1.inp                                        71      3e-11                 1.200733561958
HeH-cdft-2.inp                                        71      2e-11                 1.599542796623
HeH-cdft-3.inp                                        71      3e-11                 1.415849431280
HeH-cdft-4.inp                                        71      1e-11                 1.707100731284
# Fragment based spin constraint (value is 0 because rho_alpha-rho_beta=0 in ground state)
HeH-cdft-9.inp                                        71      2e-11                 0.000000000000
# These tests give identical value of atomic forces (there is some numerical noise when the number of mpiranks is varied)
HeH-cdft-5.inp                                        72      3e-09                0.1451730892728
HeH-cdft-6.inp                                        72      3e-09                0.1451730892732
HeH-cdft-7.inp                                        72      3e-09                0.1451730892732
# Two constraints: charge difference + spin constraint
HeH-cdft-8.inp                                        71      3e-11                 1.415849431280
# Two fragment based spin constraints
HeH-cdft-10.inp                                       71      2e-11                -0.000000000000
#EOF
