# 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
#
# systematic tests of all combations of ions with core-shell atoms
# and also of gaussian ions/shells and point shells. the energy
# obtained with a python script is included in the first line
# of each input
gsscs-gsscs.inp                                       11    1.0E-14             -0.157193249321371
gss-gsscs.inp                                         11    1.0E-14             -0.178953914220066
gss-gss.inp                                           11    1.0E-14             -0.141427140569007
gss-pntcs.inp                                         11    1.0E-14             -0.166636417376163
pntcs-gsscs.inp                                       11    1.0E-14             -0.206348926910702
pntcs-pntcs.inp                                       11    1.0E-14             -0.202570939121215
pnt-gsscs.inp                                         11    1.0E-14             -0.213789292944910
pnt-gss.inp                                           11    1.0E-14             -0.191065289715061
pnt-pntcs.inp                                         11    1.0E-14             -0.206857725628395
pnt-pnt.inp                                           11    1.0E-14             -0.205901899421172
# manually checked the SR contribution to the electrostatic energy
gcd.gcd.inp                                           11    1.0E-14             -0.237489897094127
gcd.pcd.inp                                           11    1.0E-14             -0.210803365501400
gc_.gcd.inp                                           11    1.0E-14             -0.195304427242750
gc_.gq_.inp                                           11    1.0E-14             -0.240496263356153
gc_.pcd.inp                                           11    1.0E-14             -0.186788602367862
g_d.g_d.inp                                           11    1.0E-14              0.002890736790409
g_d.p_d.inp                                           11    1.0E-14              0.001676117356686
pcd.gcd.inp                                           11    1.0E-14             -0.210803365501400
pcd.pcd.inp                                           11    1.0E-14             -0.247802765044786
pc_.gcd.inp                                           11    1.0E-14             -0.186788602367862
pc_.gq_.inp                                           11    1.0E-14             -0.212546527552354
pc_.pcd.inp                                           11    1.0E-14             -0.190337985083343
pc_.pq_.inp                                           11    1.0E-14             -0.251871329336476
p_d.g_d.inp                                           11    1.0E-14              0.001676117356686
p_d.p_d.inp                                           11    1.0E-14              0.003912081049702
#EOF
