# 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"                   = [{matcher="M011", tol=2e-13, ref=-4.892580810846837}]
"He2-cdft-diag-1.inp"                   = [{matcher="M011", tol=2e-13, ref=-4.526329437291760}]
"He2-cdft-diag-2.inp"                   = [{matcher="M011", tol=2e-13, ref=-4.526329530761175}]
# Mixed CDFT: change parameters related to how fractionally occupied MOs are treated
"He2-mixed-cdft-diag-1.inp"             = [{matcher="M073", tol=1e-11, ref=444.493157682007}]
"He2-mixed-cdft-diag-2.inp"             = [{matcher="M073", tol=3e-9, ref=0.120864933677}]
"He2-mixed-cdft-diag-3.inp"             = [{matcher="M073", tol=1e-11, ref=444.493471275986}]
"He2-mixed-cdft-diag-5.inp"             = [{matcher="M073", tol=1e-11, ref=444.493471275987}]
"He2-mixed-cdft-diag-6.inp"             = [{matcher="M073", tol=1e-11, ref=34.273313989932}]
"He2-mixed-cdft-diag-7.inp"             = [{matcher="M073", tol=1e-11, ref=535.869873289158}]
# Constrain alpha and beta spin densities separately
"He2-cdft-alphabeta-diag-1.inp"         = [{matcher="M011", tol=1e-9, ref=-3.044689112623726}]
"He2-cdft-alphabeta-diag-2.inp"         = [{matcher="M011", tol=1e-9, ref=-3.044689417773989}]
"He2-mixed-cdft-alphabeta-diag-1.inp"   = [{matcher="M076", tol=1e-7, ref=5.100790096990}]
# MD with two constraints testing various Jacobian reusing schemes
"He2-cdft-alphabeta-diag-md-1.inp"      = [{matcher="M011", tol=6e-10, ref=-4.092821224519497}]
"He2-cdft-alphabeta-diag-md-2.inp"      = [{matcher="M011", tol=6e-10, ref=-4.332289335492456}]
"He2-cdft-alphabeta-diag-md-3.inp"      = [{matcher="M011", tol=6e-10, ref=-3.818257075434818}]
"He2-cdft-alphabeta-diag-md-4.inp"      = [{matcher="M011", tol=6e-10, ref=-4.044764550174948}]
# Use different Jacobian step sizes for constraints 1 and 2
"He2-cdft-alphabeta-diag-3.inp"         = [{matcher="M011", tol=6e-10, ref=-4.416814537401490}]
#EOF
