# 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
# Martyna-Tuckerman 3D
"H+.inp"                                = [{matcher="E_total", tol=3e-11, ref=0.018426233707780001}]
"H+.TI.inp"                             = [{matcher="E_total", tol=3e-11, ref=0.018426233707780001}]
"He2H-.inp"                             = [{matcher="E_total", tol=3e-08, ref=-0.64219584186817003}]
# Bloechl decoupling technique
"H+-bloechl.inp"                        = [{matcher="E_total", tol=6e-11, ref=0.018423285333850001}]
"He2H-bloechl-md.inp"                   = [{matcher="E_total", tol=2e-05, ref=-0.53855807719486004}]
"He2H-bloechl.inp"                      = [{matcher="E_total", tol=9e-12, ref=-0.33998448719952001}]
"H2O-bloechl.inp"                       = [{matcher="E_total", tol=2e-13, ref=-17.15579833528768}]
"H2O-bloechl-Spl.inp"                   = [{matcher="E_total", tol=3e-13, ref=-17.15578542650509}]
"H2O-bloechl-force-ortho.inp"           = []
"H2O-bloechl-force-nonortho.inp"        = []
"H2O-bloechl-nonortho.inp"              = []
"H2O-bloechl-restraint.inp"             = [{matcher="E_total", tol=3e-12, ref=-17.14839328266115}]
# S**2
"CN.inp"                                = [{matcher="M004", tol=1.0E-14, ref=0.751382}]
# testing of distributed rs grids
"rsgrid-dist-1.inp"                     = [{matcher="E_total", tol=3e-11, ref=-1.71460241038275}]
#BSSE
"2H2O_bsse.inp"                         = [{matcher="M005", tol=1.0E-14, ref=-0.000221}]
"2H2O_bsse_r.inp"                       = [{matcher="M005", tol=1.0E-14, ref=-0.000221}]
# This file is created from the previous run..
#H2O-1_3.restart    5
"3H2O_bsse.inp"                         = [{matcher="M005", tol=1.0E-14, ref=-1.271011}]
"3H2O_bsse_multi_LIST.inp"              = [{matcher="M005", tol=1.0E-14, ref=-1.271011}]
"OH-H2O-bsse.inp"                       = [{matcher="M005", tol=1.0E-14, ref=-0.112213}]
# Langevin dynamics
"H2O-langevin-1.inp"                    = [{matcher="E_total", tol=2e-14, ref=-17.14549194468292}]
"H2O-langevin-2.inp"                    = [{matcher="E_total", tol=1.0E-14, ref=-17.14566019286764}]
#Ref grid
"H2O-ref-1.inp"                         = [{matcher="E_total", tol=2e-14, ref=-17.14023455320299}]
"H2O-ref-2.inp"                         = [{matcher="E_total", tol=3e-14, ref=-17.14023455845739}]
# All-to-all single communication in parallel runs
"H2O-ata.inp"                           = [{matcher="E_total", tol=2e-08, ref=-17.14619639410385}]
# Lowdin charges
"CN-lowdin.inp"                         = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
# High-spin restricted open Kohn-Sham
"H-ROKS.inp"                            = [{matcher="E_total", tol=4e-14, ref=-0.47437344093798}]
"N-ROKS.inp"                            = [{matcher="E_total", tol=2e-13, ref=-9.72861898224368}]
"O2-ROKS.inp"                           = [{matcher="E_total", tol=1.0E-14, ref=-31.86289250218324}]
# Onsager Model
"H+solv1.inp"                           = [{matcher="E_total", tol=3e-12, ref=-0.10460403923644}]
"H2O-solv.inp"                          = [{matcher="E_total", tol=2e-12, ref=-14.76967241543246}]
"H2O-solv2.inp"                         = [{matcher="E_total", tol=2e-12, ref=-14.76967241543246}]
#XC_FUN NONE
"H2O-xc_none.inp"                       = [{matcher="E_total", tol=5e-14, ref=-13.34544293762806}]
# ghost atom dynamics
"dynamics.inp"                          = [{matcher="E_total", tol=8e-09, ref=-15.53408184176079}]
# RESP charges
"CH3OH.inp"                             = []
# distributed non-ortho grids
"rsgrid-dist-2.inp"                     = [{matcher="E_total", tol=3e-14, ref=-17.15213124622071}]
# also write wavefunctions
"rsgrid-dist-3.inp"                     = [{matcher="E_total", tol=1e-13, ref=-16.16703900213923}]
# ghost atom dynamics at high cutoff highlights problems
"dynamics-2.inp"                        = [{matcher="E_total", tol=2e-13, ref=-17.19699427513456}]
"ghost_overlap.inp"                     = [{matcher="E_total", tol=7e-14, ref=-17.10554013359490}]
"ghost_overlap_vdw.inp"                 = [{matcher="E_total", tol=7e-14, ref=-17.10561530430219}]
# Population analyses
"NO2-mulliken.inp"                      = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
"NO2-lowdin.inp"                        = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
"NO2-lowdin-kp.inp"                     = [{matcher="M041", tol=1.0E-14, ref=1.000000}]
# Test the new option relax_multiplicity
"O2-UKS-GPW-relax_multip.inp"           = [{matcher="E_total", tol=5.0E-14, ref=-31.86509210053504}]
"H2O-UKS-GPW-relax_multip.inp"          = [{matcher="E_total", tol=1e-13, ref=-17.15478069242800}]
"O2-UKS-OTdiag-relax_multip.inp"        = [{matcher="E_total", tol=5e-14, ref=-31.86509209577858}]
# Test reading LnPP2 
"CeO2.inp"                              = [{matcher="E_total", tol=1e-12, ref=-64.41562845141048}]
# Spin-channel-specific mixing parameters
"O2-UKS-mixing.inp"                     = [{matcher="E_total", tol=5.0E-14, ref=-31.86541677222950}]
#EOF
