# 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
# 
# Description: 
# Delta pulse using density propagation method
# Note: For all of these tests setting DENSITY_PROPAGATION to .TRUE. should return the same results (if not decrease the treshold for RTP propagation or start to worry). 
#
# 'simple molecule': Testing the different possibility to apply delta pulses
"H2O-dens-pulse-1.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.16754063268224}]
"H2O-dens-pulse-2.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.17094395584866}]
"H2O-dens-pulse-3.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.17097876693722}]
"H2O-dens-pulse-4.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.17778821654724}]
"H2O-dens-pulse-5.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.16699564870017}]
# 'simple molecule': same test as previously, testing with UKS  on
"H2O-uks-dens-pulse-1.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.16754063266203}]
"H2O-uks-dens-pulse-2.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.17094396832539}]
"H2O-uks-dens-pulse-3.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.17097877203030}]
"H2O-uks-dens-pulse-4.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.17778822190720}]
"H2O-uks-dens-pulse-5.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.16699568143762}]
# 'simple molecule': same test as previously, charge +1
"H2O-charged-dens-pulse-1.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.80277136764719}]
"H2O-charged-dens-pulse-2.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.80344505896810}]
"H2O-charged-dens-pulse-3.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.80402085317819}]
"H2O-charged-dens-pulse-4.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.81031776489433}]
"H2O-charged-dens-pulse-5.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.80215384578111}]
# 'simple molecule': use wfn-mixing and MOM method to prepare a new initial state. Provide the same results as MO-based for strict treshold.
"H2O-wfn-mix-dens-pulse-1.inp"          = [{matcher="E_total", tol=5e-9, ref=-16.80397942635466}]
"H2O-mom-dens-pulse-1.inp"              = [{matcher="E_total", tol=1e-9, ref=-16.77310344331094}]
# Periodic system: try with molecule in PBC and smearing
"H2O-periodic-dens-pulse-1.inp"         = [{matcher="E_total", tol=1e-9, ref=-17.17071488628162}]
"H2O-periodic-dens-pulse-2.inp"         = [{matcher="E_total", tol=1e-9, ref=-17.16724674275025}]
"si8-smearing-rtp-dens.inp"             = [{matcher="E_total", tol=1e-9, ref=-31.02204084343661}]
"si8-smearing-rtp-dens-pulse-1.inp"     = [{matcher="E_total", tol=1e-9, ref=-30.97736204336354}]
# Restart using densitry propagation method from GS calculation.
# Note: A delta kick is required in the input but should not impact the calculation (delta kick + restart from wfn not implemented yet).
"H2O-dens-restart.inp"                  = [{matcher="E_total", tol=1e-9, ref=-17.17842704651846}]
"H2O-uks-dens-restart.inp"              = [{matcher="E_total", tol=1e-9, ref=-17.17842704651734}]
"H2O-charged-dens-restart.inp"          = [{matcher="E_total", tol=1e-9, ref=-16.81087707009416}]
"H2O-periodic-dens-restart.inp"         = [{matcher="E_total", tol=1e-9, ref=-17.17819965973394}]
# Note: the total energy of si8-smearing-rtp-dens-restart.inp is different from si8-smearing-rtp-dens.inp because of the electronic entropy energy. Using restart, currently, the electronic entropy term is missing. 
"si8-smearing-rtp-dens-restart.inp"     = [{matcher="E_total", tol=1e-9, ref=-31.00986804140104}]
#EOF
