# 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
#
He2-energy-diag.inp                                   11      2e-13             -4.892580810846837
He2-cdft-diag-1.inp                                   11      2e-13             -4.526329437291760
He2-cdft-diag-2.inp                                   11      2e-13             -4.526329530761175
# Mixed CDFT: change parameters related to how fractionally occupied MOs are treated
He2-mixed-cdft-diag-1.inp                             73      1e-11               444.493157682007
He2-mixed-cdft-diag-2.inp                             73       3e-9                 0.120864933677
He2-mixed-cdft-diag-3.inp                             73      1e-11               444.493471275986
He2-mixed-cdft-diag-5.inp                             73      1e-11               444.493471275987
He2-mixed-cdft-diag-6.inp                             73      1e-11                34.273313989932
He2-mixed-cdft-diag-7.inp                             73      1e-11               535.869873289158
# Constrain alpha and beta spin densities separately
He2-cdft-alphabeta-diag-1.inp                         11       1e-9             -3.044689112623726
He2-cdft-alphabeta-diag-2.inp                         11       1e-9             -3.044689417773989
He2-mixed-cdft-alphabeta-diag-1.inp                   76       1e-7                 5.100790096990
# MD with two constraints testing various Jacobian reusing schemes
He2-cdft-alphabeta-diag-md-1.inp                      11      6e-10             -4.092821224519497
He2-cdft-alphabeta-diag-md-2.inp                      11      6e-10             -4.332289335492456
He2-cdft-alphabeta-diag-md-3.inp                      11      6e-10             -3.818257075434818
He2-cdft-alphabeta-diag-md-4.inp                      11      6e-10             -4.044764550174948
# Use different Jacobian step sizes for constraints 1 and 2
He2-cdft-alphabeta-diag-3.inp                         11      6e-10             -4.416814537401490
#EOF
