# 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              -3.01067446615063
HeH-cdft-state-1.inp                                  71      5e-08                 0.048406446266
HeH-cdft-state-2.inp                                  71      2e-10                 1.819391902439
# These tests compute the electronic coupling and related quantities
# Coupling via rotation
HeH-mixed-cdft-1.inp                                  73      5e-10               509.054275709901
HeH-mixed-cdft-2.inp                                  73      5e-10               509.054275709901
# Coupling via wavefunction overlap method
HeH-mixed-cdft-3.inp                                  74      5e-10               544.950180211679
# Coupling via Lowdin orthogonalization
HeH-mixed-cdft-11.inp                                 76      5e-10               616.641603575543
# These tests give identical values of energies/atomic forces
HeH-mixed-cdft-4.inp                                  11      3e-13             -2.432588089626483
HeH-mixed-cdft-5.inp                                  11      3e-13             -2.432588089626483
# MD tests
HeH-mixed-cdft-6.inp                                  11      2e-11             -2.438344396867783
HeH-mixed-cdft-7.inp                                  11      2e-11             -2.438344396867765
# CDFT-CI
HeH-mixed-cdft-12.inp                                 77      3e-12              -2.84548287253409
# Rerun some tests using serial mode (NGROUPS 1)
# Electronic coupling and related
HeH-mixed-cdft-8.inp                                  73      5e-10               509.054275709926
# Energy/Force
HeH-mixed-cdft-9.inp                                  11      3e-13             -2.432588089626460
# MD
HeH-mixed-cdft-10.inp                                 11      2e-12             -2.438344396867396
# CDFT-CI
HeH-mixed-cdft-13.inp                                 77      3e-12              -2.84548287253402
# Calculation with 3 CDFT states (prints out a couple of warnings because the last two are identical)
HeH-mixed-cdft-14.inp                                 11      3e-13             -2.432588089626441
#EOF
