# 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
H2O-MNDO.inp                                           3    1.0E-14            -351.41062851273358
c2h4.inp                                               3    1.0E-14            -311.78373390456750
ch2o.inp                                               3    1.0E-14            -475.58698781898693
ch4.inp                                                3    1.0E-14            -180.05471494670974
ch4-restart.inp                                        3    1.0E-14            -180.05471494670982
h2o.inp                                                3    1.0E-14            -348.56201315272017
h2o_lsd.inp                                            3    1.0E-14            -348.56201315083575
h2op.inp                                               3    1.0E-14            -325.35457974557710
hcn.inp                                                3    1.0E-14            -346.49686119222844
hf.inp                                                 3    1.0E-14            -499.98506659307856
nh4.inp                                                3    1.0E-14            -256.98965446201606
st.inp                                                 3      6e-11            -2068.3329609679545
# test the initial adaptation to OT
ch4-ot.inp                                             3    1.0E-14            -180.05385433112914
h2o_lsd-ot.inp                                         3      2e-14            -348.56201309940241
# tests for high-spin ROKS
O-ROKS.inp                                             3    1.0E-14            -316.09951999999998
O2-ROKS.inp                                            3    1.0E-14            -641.56947944509795
NO2-ROKS.inp                                           3      2e-14            -746.41195754911917
#RM1 Model
c2h4_rm1.inp                                           3    1.0E-14            -306.76506723638988
h2op_2.inp                                             3      2e-10            -329.25843415861925
h2po4.inp                                              3      1e-11           -2630.34613336826851
geom.inp                                               3      3e-14            -5484.9811538371541
b2h6_pm6.inp                                           3      2e-14            -191.26932146375466
ch2o_pm6.inp                                           3    1.0E-14            -440.23051289700749
hcn_pm6.inp                                            3      1e-09            -314.52868313880845
# MNDOd (non-d element)
H2O-MNDOD.inp                                          3    1.0E-14            -351.41062850631869
hcl.inp                                                3    1.0E-14            -277.98253318495540
brcl.inp                                               3      9e-12            -421.70439235613492
sih_x.inp                                              3    1.0E-14             -96.26092844300443
sih_y.inp                                              3    1.0E-14             -96.26092844300442
tio.inp                                                3    1.0E-14            -349.24954119989451
# Test printing of sparse matrices without headers
tio_noheader.inp                                       3    1.0E-14            -349.24954119989451
# integrals in-core
H2O-MNDO-si.inp                                        3    1.0E-14            -351.41062850810090
H2O-MNDO-si-nc.inp                                     3    1.0E-14            -351.41062851273358
# GKS INTEGRALS
h2o_gks.inp                                            3    1.0E-14            -312.50238362395930
h2o_gks_p.inp                                          3      9e-14            -312.50255232278641
# GKS INTEGRALS + EWALD
h2o_gks_e.inp                                          3      9e-14            -312.28506268669480
# ewald with a molecular topology defined
ice-ewald-mol.inp                                      3    1.0E-14           -2502.02061965270150
ice-ewald-nomol.inp                                    3    1.0E-14           -2502.02061965270195
ice-ewald-r_cut.inp                                    3    1.0E-14           -2502.01852258319195
# Atprop energy
dimer_atprop.inp                                       3      2e-13            -697.08211512090054
# VIBANALYSIS
h2o_vib.inp                                            8    8.0E-06                    1922.908914
#EOF
