# 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
#      6 looks for the final energy of the MC simulation
#      for details see cp2k/tools/do_regtest
#
# The whole TMC method could only run in parallel (serial should finalize well, but do nothing)
#
# testing global tree creation using single exact potential, the deterministic random number generator
#   with the standard move types, check if at the end the same configuration is created (energy)
# testing the deterministic random Number generator and the walltime program stop
"TMC_walltime.inp"                      = [{matcher="M039", tol=1.0E-14, ref=0.71136711932820296}]
# testing the standard atom/molecule moves and the proton reordering as well as the two potential checks
# first standard moves with different molecule sizes
"TMC_1pot_H2ONH4.inp"                   = [{matcher="E_total", tol=1.0E-14, ref=0.203287689240221}]
#  compare the energy of last accepted configuration
"TMC_prot_reorder.inp"                  = [{matcher="E_total", tol=1.0E-14, ref=4.7761910846989544}]
# testing the atom swap move
"TMC_atom_swap_test.inp"                = [{matcher="E_total", tol=1.0E-14, ref=0.84895905876093891}]
# testing the Parallel Tempering with several temperatures and swap move
# also the reference for the restart test
"TMC_PT.inp"                            = [{matcher="E_total", tol=1.0E-14, ref=0.55029051152245501}]
# testing the NPT routines (volume move and volume acceptance check with 1 potential
"TMC_NPT.inp"                           = [{matcher="E_total", tol=9e-14, ref=4.4183527090890706}]
# testing the NPT routines (volume move and volume acceptance check with 2 potential
"TMC_NPT_2pot.inp"                      = [{matcher="E_total", tol=1.0E-14, ref=4.7682876287348002}]
# test the move handling (sorting to NMC moves...)
"TMC_NPT_2pot_2.inp"                    = [{matcher="E_total", tol=1.0E-14, ref=4.7658426157334555}]
# testing the NPT with NMC AND Parallel Tempering
"TMC_NPT_2pot_PT.inp"                   = [{matcher="E_total", tol=1.0E-14, ref=4.7855708318741712}]
# testing the sub box creation and element selection
"TMC_sub_box.inp"                       = []
# testing the restarting
"TMC_test_restart_0.inp"                = [{matcher="E_total", tol=1.0E-14, ref=0.56475525941138938}]
"TMC_test_restart_1.inp"                = [{matcher="E_total", tol=1.0E-14, ref=0.55218050338752289}]
#EOF
