# 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
#
# compute ground and some excited states of a water molecule at PBE0 / DZVP level of theory
# number of active electrons : 8
# excitation              multiplicity  C2v_irreducible_representation
# ground state              singlet     A1
"h2o_pbe0_admm-none_gs.inp"             = [{matcher="E_total", tol=1.0E-06, ref=-17.24968568154571}]
# 4 (alpha) -> 5 (alpha)    singlet     B1
"h2o_pbe0_admm-none_mom_s1.inp"         = [{matcher="E_total", tol=1.0E-06, ref=-16.94939353581146}]
# 3 (alpha) -> 5 (alpha)    singlet     A1
"h2o_pbe0_admm-none_mom_s2.inp"         = [{matcher="E_total", tol=1.0E-06, ref=-16.86211842868142}]
# 4 (beta)  -> 5 (alpha)    triplet     B1
"h2o_pbe0_admm-none_t1.inp"             = [{matcher="E_total", tol=1.0E-06, ref=-16.96838171290687}]
# 4 (beta)  -> 6 (alpha) =  4 (beta)  -> 5 (alpha) +
# 5 (alpha) -> 6 (alpha)    triplet     A2
"h2o_pbe0_admm-none_mom_t2.inp"         = [{matcher="E_total", tol=1.0E-06, ref=-16.87134031959955}]
#EOF
