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Fix more regtest references

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svn-origin-rev: 15776
This commit is contained in:
Ole Schütt 2015-08-28 11:21:42 +00:00
parent 28b895047a
commit 12cb806831
146 changed files with 742 additions and 742 deletions
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4
tests/ATOM/regtest-2/TEST_FILES
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@ -33,11 +33,11 @@ atom_c5.inp 35 1e-12 -0.460470116001
#
slater_0.inp 35 1e-12 -2.847630187388
slater_1.inp 35 1e-12 -526.292493965897
slater_2.inp 35 7e-13
slater_2.inp 35 7e-13 -24.243036046113001
slater_3.inp 35 1e-12 -2.838751324071
slater_4.inp 35 1e-12 8.063992740899
slater_5.inp 46 1e-12 0.0022120170
slater_6.inp 46 4e-10
slater_6.inp 46 4e-10 26.952035451699999
slater_7.inp 46 1e-12 -2.8616551247
slater_8.inp 46 1e-12 -0.1875976021
slater_9.inp 46 1e-12 -525.7615443522

4
tests/ATOM/regtest-pseudo/TEST_FILES
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@ -1,5 +1,5 @@
C-HF-q4.inp 56 1.e-12 0.0000000340
H-B3LYP-q1.inp 56 1.e-12 0.0000002103
O-B97-q6.inp 56 1.e-12 0.0000000028
O-PBE0-q6.inp 56 1e-06
O_KG.inp 61 5e-04
O-PBE0-q6.inp 56 1e-06 0.0001529
O_KG.inp 61 5e-04 0.003062415379

2
tests/DFTB/regtest-nonscc/TEST_FILES
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@ -8,7 +8,7 @@ ch2o-r.inp 1 1.0E-14 -5.81373413468792
h2-1.inp 1 1.0E-14 -0.70875565358819
h2-2.inp 1 1.0E-14 -0.70875565358819
h2-3.inp 1 1.0E-14 -0.70875565358819
h2-4.inp 1 3e-14
h2-4.inp 1 3e-14 -0.71042952969308004
h2o-32_1.inp 1 1.0E-14 -131.08636569540289
h2o-32_2.inp 1 1.0E-14 -131.07999322329658
h2o-32_3.inp 1 1.0E-14 -131.07520539767836

2
tests/DFTB/regtest-scc/TEST_FILES
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@ -19,7 +19,7 @@ h2o-3.inp 1 1.0E-14 -130.53037829229433
h2o-4.inp 1 1.0E-14 -130.55615287555833
h2o.inp 1 1.0E-14 -130.41283728026696
h2o_hb_corr.inp 1 1.0E-14 -12.21999177950558
ch2o-ot1.inp 1 2e-14
ch2o-ot1.inp 1 2e-14 -5.7581776065727297
ch2o-ot2.inp 1 1.0E-14 -5.60300975790435
ch2o-ot3.inp 1 1.0E-14 -5.74238713882779
ch2o-ot4.inp 1 1.0E-14 -5.71482283252281

6
tests/Fist/regtest-1-1/TEST_FILES
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@ -10,10 +10,10 @@ Si_1000.inp 2 1.0E-14 -0.170183162315E+03
pot_input.inp 2 1.0E-14 0.427871243040E-01
pot_bond.inp 2 1.0E-14 0.183201063777E-01
pot_bend.inp 2 1.0E-14 0.639901811696E-02
pot_ub.inp 2
pot_ub.inp 2 1.0E-14 0.0029592597340700002
pot_tor.inp 2 1.0E-14 0.118778830725E-01
pot_onfo.inp 2
pot_onfo_elec.inp 2
pot_onfo.inp 2 1.0E-14 -1.35101556757e-05
pot_onfo_elec.inp 2 1.0E-14 -1.35101556757e-05
# EWALD test
gmax.inp 2 1.0E-14 -0.108299222629E+01
#

26
tests/Fist/regtest-1-2/TEST_FILES
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@ -3,25 +3,25 @@ water_3_g3x3.inp 2 1.0E-14 -0.146091283588E-03
water_3_dist.inp 2 1.0E-14 -0.146090953012E-03
water32_hbonds_2.inp 2 1.0E-14 -0.110790662421E+01
water_hbonds_dist.inp 2 3e-12 0.757996144597E-04
ethene.inp 2 1e-09
butane.inp 2
deca_ala.inp 2
deca_ala2.inp 2
deca_ala2_xyz.inp 2
deca_ala2_xyz_pdb.inp 2
deca_ala3.inp 2
deca_ala_reftraj.inp 2
deca_ala4.inp 2 2e-12
deca_ala_reftraj2.inp 2 2e-12
deca_ala_reftraj3.inp 2
deca_ala5.inp 2
ethene.inp 2 1e-09 0.0030019318123999999
butane.inp 2 1.0E-14 0.046591311736799999
deca_ala.inp 2 1.0E-14 -1.0361509045299999
deca_ala2.inp 2 1.0E-14 -1.03614456435
deca_ala2_xyz.inp 2 1.0E-14 -1.0113891018700001
deca_ala2_xyz_pdb.inp 2 1.0E-14 -1.0263837188
deca_ala3.inp 2 1.0E-14 -1.0361509045299999
deca_ala_reftraj.inp 2 1.0E-14 -1.0361509045299999
deca_ala4.inp 2 2e-12 -1.04188113936
deca_ala_reftraj2.inp 2 2e-12 -1.04188113933
deca_ala_reftraj3.inp 2 1.0E-14 -1.0415155385499999
deca_ala5.inp 2 1.0E-14 -0.96264611636700004
h2po4.inp 2 1.0E-14 -0.793833783008E+01
#MOL_SET
multi_psf.inp 2 1.0E-14 -0.379512460146E+01
multi_frag.inp 2 1.0E-14 -0.417322869047E+01
multi_frag_check.inp 2 1.0E-14 -0.417322869047E+01
#only internal force field
deca_ala_intern.inp 2
deca_ala_intern.inp 2 1.0E-14 0.15279914286599999
water_intern.inp 2 1.0E-14 0.326709021725E-02
#integrators for shocks
argon_msst.inp 2 3e-11 0.400621469680E+03

16
tests/Fist/regtest-1-3/TEST_FILES
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@ -7,7 +7,7 @@ h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00
# multipoles
1atom_multipole.inp 11 1.0E-14 0.000000342644949
multipole_charge.inp 11 1.0E-14 -15.287642442896628
multipole_charge_check.inp 11
multipole_charge_check.inp 11 1.0E-14 -15.287641646632421
multipole_charge2.inp 11 1.0E-14 6.596674009793624
multipole_charge3.inp 11 1.0E-14 2.733060249900690
multipole_charge_dipole.inp 11 1.0E-14 -0.075070707584016
@ -15,17 +15,17 @@ multipole_charge_quadrupole.inp 11 1.0E-14 -0.075069611498002
multipole_dipole.inp 11 1.0E-14 -0.010818588952921
multipole_dipole_quadrupole.inp 11 1.0E-14 -0.002019442612467
multipole_quadrupole.inp 11 1.0E-14 -0.001005395772078
multipole_zero.inp 11
multipole_zero.inp 11 1.0E-14 0.11389003560341
# @INCLUDE regtest
deca_ala_include.inp 2
deca_ala_include.inp 2 1.0E-14 -1.0361509045299999
# multipoles forces
multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993
multipole_ch_dip.dbg_f_real.inp 11 2e-14
multipole_ch_dip.dbg_f_rec.inp 11 2e-13
multipole_ch_dip.dbg_f_real.inp 11 2e-14 -1.2447346538555231
multipole_ch_dip.dbg_f_rec.inp 11 2e-13 -1.2459294877174329
multipole_ch_dip_qu.dbg_f.inp 11 1.0E-14 -0.425959838400946
multipole_ch_qu.dbg_f.inp 11 1.0E-14 -1.023163612537030
multipole_ch_qu.dbg_f_real.inp 11
multipole_ch_qu.dbg_f_rec.inp 11 6e-13
multipole_ch_qu.dbg_f_real.inp 11 1.0E-14 -1.023163702783028
multipole_ch_qu.dbg_f_rec.inp 11 6e-13 -1.084720514104845
multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368
multipole_charge.dbg_f_real.inp 11 8e-14
multipole_charge.dbg_f_real.inp 11 8e-14 -0.44554830102055099
multipole_charge.dbg_f_rec.inp 11 1.0E-14 -0.448621623307337

30
tests/Fist/regtest-1-4/TEST_FILES
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@ -1,30 +1,30 @@
multipole_dip_qu.dbg_f.inp 11 9e-14 0.045112539846754
multipole_dip_qu.dbg_f_real.inp 11 9e-14
multipole_dip_qu.dbg_f_rec.inp 11 2e-13
multipole_dip_qu.dbg_f_real.inp 11 9e-14 0.045112873818485999
multipole_dip_qu.dbg_f_rec.inp 11 2e-13 -2.0682219291060728
multipole_dipole.dbg_f.inp 11 1.0E-14 -0.386352316921446
multipole_dipole.dbg_f_real.inp 11
multipole_dipole.dbg_f_rec.inp 11 6e-13
multipole_dipole.dbg_f_real.inp 11 1.0E-14 -0.386351982869722
multipole_dipole.dbg_f_rec.inp 11 6e-13 -0.38754686934573401
multipole_quadrupole.dbg_f.inp 11 1.0E-14 -0.964925621204285
multipole_quadrupole.dbg_f_real.inp 11 4e-14 -0.964925621217121
multipole_quadrupole.dbg_f_rec.inp 11 6e-13
multipole_quadrupole.dbg_f_rec.inp 11 6e-13 -1.0264752856214729
#
deca_ala_avg2.inp 2
deca_ala_noavg.inp 2
deca_ala_avg2.inp 2 1.0E-14 -1.04640393141
deca_ala_noavg.inp 2 1.0E-14 -1.0361509045299999
# multipole stress tensor
multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140
multipole_ch_dip_qu.dbg_st.inp 42 6e-03
multipole_ch_qu.dbg_st.inp 42 4e-03
multipole_ch_dip_qu.dbg_st.inp 42 6e-03 3.6300000000000001e-08
multipole_ch_qu.dbg_st.inp 42 4e-03 5.1399999999999997e-08
multipole_charge.dbg_st.inp 42 1.0E-14 0.0000000017
multipole_dip_qu.dbg_st.inp 42 1.0E-14 0.0000000326
multipole_dipole.dbg_st.inp 42 1.0E+00 0.0000000107
multipole_quadrupole.dbg_st.inp 42 7e-03
multipole_quadrupole.dbg_st.inp 42 7e-03 5.7900000000000002e-08
# charge array
water_charge_no_array.inp 2 5e-12
water_charge_array.inp 2 5e-12
water_charge_no_array_ewald.inp 2 5e-12
water_charge_no_array.inp 2 5e-12 -0.00039643674836100002
water_charge_array.inp 2 5e-12 -0.00039643674836100002
water_charge_no_array_ewald.inp 2 5e-12 -0.00039649743280699998
water_charge_array_ewald.inp 2 1e-11 -0.396497432806E-03
water_charge_no_array_pme.inp 2 5e-12
water_charge_array_pme.inp 2 5e-12
water_charge_no_array_pme.inp 2 5e-12 -0.00039643668510199999
water_charge_array_pme.inp 2 5e-12 -0.00039643668510199999
# atomic properties
argon_atprop.inp 2 1.0E-14 -0.211229963864E+00
water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02

6
tests/Fist/regtest-10/TEST_FILES
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@ -8,9 +8,9 @@ water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03
#walls for metadynamics
nh3-meta-0.inp 2 1.0E-14 0.110355972496E+00
nh3-meta-1.inp 2 1.0E-14 0.239548069118E-01
nh3-meta-2.inp 2 2e-10
nh3-meta-2.inp 2 2e-10 0.0064611945330999999
nh3-meta-3.inp 2 8e-12 0.256487807803E-02
nh3-meta-4.inp 2 1e-11
nh3-meta-4.inp 2 1e-11 0.015294452581499999
#new colvar
c60_pl_pl_angl1_restr.inp 2 1.0E-14 -0.148068455776E+02
c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02
@ -18,5 +18,5 @@ c60_pl_pl_angl2_restr.inp 2 1.0E-14 -0.147676373113E+02
c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02
#Reaction path Colvar
2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00
2gly_mtd_rprmsd.inp 2 1e-11
2gly_mtd_rprmsd.inp 2 1e-11 -0.283975150003
2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00

14
tests/Fist/regtest-12/TEST_FILES
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@ -3,7 +3,7 @@ water_3_dist_2.inp 2 1.0E-14 -0.146090953012E-03
water_3_dist_3.inp 2 1.0E-14 0.125671951245E-02
water32_hbonds_3.inp 2 1.0E-14 -0.153983716098E-01
water32_hbonds_4.inp 2 1.0E-14 -0.306067373566E-01
water_massive.inp 2 2e-09
water_massive.inp 2 2e-09 -6.4367113013499999
# applying constraint to the 0 step of MD
water_3_dist_startC.inp 2 7.0E-12 -0.145189973904E-03
# just keep echo_input alive
@ -14,7 +14,7 @@ H2O-fixd-rest-2.inp 2 1.0E-14 0.113616767819E-02
H2O-restraint_1.inp 2 1.0E-14 0.302410439733E-02
H2O-restraint_2.inp 2 1.0E-14 0.549027732099E-02
# Constrained FIXED_ATOMS + other kinds of contraints
ethene_colv3.inp 2 8e-10
ethene_colv3.inp 2 8e-10 0.0044422066059699996
nh3_4x6_fixd.inp 2 1.0E-14 -0.614486476805E+00
water_3_g3x3_fxd.inp 2 1.0E-14 -0.151680542408E-03
#bug fix for nonbonded14
@ -24,7 +24,7 @@ test_ub2.inp 11 1.0E-14 2.580760859555949
mfi.inp 2 1.0E-14 0.433855168086E+00
# Intermolecular constraints
water_3_dist_inter.inp 2 6e-12 0.313590831335E-02
water_3_dist_inter2.inp 2 1e-11
water_3_dist_inter2.inp 2 1e-11 -0.00015041643107799999
water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02
# Intermolecular restraints
H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04
@ -58,13 +58,13 @@ nh3_fixd_xy.inp 2 1.0E-14 -0.558215902527E+00
nh3_fixd_y.inp 2 1.0E-14 -0.546765909699E+00
nh3_fixd_z.inp 2 1.0E-14 -0.558873806830E+00
#Cell opt
argon_opt_cell.inp 7 2e-04
argon_opt_cell_ks.inp 7 8e-05
argon_opt_cell.inp 7 2e-04 -0.1961397953
argon_opt_cell_ks.inp 7 8e-05 -0.19517552769999999
argon_opt_cell_md.inp 7 1.0E-14 0.1617110873
Si_tersoff.inp 7 1.0E-14 -4.9278652447
#initial orthorombic cells under npt_f dynamics
nptf_ortho.inp 2 4e-09
nptf_ortho_screen.inp 2 8e-09
nptf_ortho.inp 2 4e-09 -1.68009364663
nptf_ortho_screen.inp 2 8e-09 -1.68087079556
# morse and cubic bonded potentials
bonded-1.inp 2 1.0E-14 0.163326996014E-02
bonded-2.inp 2 1.0E-14 -0.321706670827E+00

10
tests/Fist/regtest-15/TEST_FILES
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@ -4,13 +4,13 @@ metadyn2.inp 2 1.0E-14 -0.146726946152E-02
metadyn3.inp 2 1.0E-14 -0.465614912423E-02
metadyn4.inp 2 1.0E-14 -0.465636428374E-02
metadyn5.inp 2 1.0E-14 0.260815657919E-02
metadyn6.inp 2 1e-11
metadyn6.inp 2 1e-11 -0.000190599068492
metadyn7.inp 2 1.0E-14 -0.339349055640E-03
metadyn8.inp 2 1.0E-14 0.980940093151E-02
fixed_points.inp 11 1.0E-14 17.200199874623529
# changing the hills shape
mtd_test0.inp 2 2e-10
mtd_test0.inp 2 2e-10 -0.0075284445289499997
mtd_test0_hill.inp 2 1E-11 -0.827793953456E-02
mtd_test0_cuthill.inp 2 8e-10
mtd_test0_hillslow.inp 2 1E-11
mtd_test0_cuthillslow.inp 2 1E-11
mtd_test0_cuthill.inp 2 8e-10 -0.0087614863493099999
mtd_test0_hillslow.inp 2 1E-11 -0.0097527193334199999
mtd_test0_cuthillslow.inp 2 1E-11 -0.0098079474489199993

10
tests/Fist/regtest-2/TEST_FILES
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@ -3,7 +3,7 @@ H2O-32_PME.inp 2 1.0E-14 -0.611544181350E+00
H2O-32_SPME.inp 2 1.0E-14 -0.611545021294E+00
H2O-32_SPME_avg2.inp 32 1.0E-14 -0.605273198468E+00
H2O-32_SPME_res_1.inp 2 1.0E-14 -0.600749554011E+00
H2O-32_SPME_res_2.inp 2 3e-12
H2O-32_SPME_res_2.inp 2 3e-12 -0.58993480332299997
H2O-32_SPME_res_3.inp 2 1.0E-14 -0.595881653299E+00
H2O-32_SPME_res_4.inp 2 1.0E-14 -0.608953026888E+00
H2O-32_NPT.inp 2 1.0E-14 -0.614523994245E+00
@ -12,8 +12,8 @@ H2O-32_NPT_res_2.inp 2 1.0E-14 -0.588376552563E+00
H2O-32_NPT_res_3.inp 2 1.0E-14 -0.601709162862E+00
H2O-32_NPT_res_4.inp 2 1.0E-14 -0.617383381810E+00
H2O-32_NPT_res_5.inp 2 1.0E-14 -0.614523994245E+00
water_IPBV.inp 2 1e-09
water_IPBV_flex.inp 2 7e-10
water_IPBV.inp 2 1e-09 -7.7442661855899999
water_IPBV_flex.inp 2 7e-10 -6.42809999235
sod.inp 2 1.0E-14 0.119421504330E+02
sod2.inp 2 1.0E-14 0.119421504330E+02
#Nose with constraints
@ -21,7 +21,7 @@ H2O-32_SPME_fixed.inp 2 1.0E-14 -0.624623885392E+00
H2O-32_SPME_fixed_mol.inp 2 1.0E-14 -0.629346529701E+00
nacl_wat.inp 2 1.0E-14 -0.911029622425E+01
#Stress Tensor automatic debug
H2O-ST_debug.inp 42 2e-03
H2O-ST_debug.inp 42 2e-03 1.9802000000000001e-06
#new colvars (position diagonal and cross term)
H2O-32_SPME_fixed_clv.inp 2 5e-12
H2O-32_SPME_fixed_clv.inp 2 5e-12 -8.0220274432699995e-05
H2O-32_SPME_fixed_cross_clv.inp 2 1.0E-14 -0.452324222648E-02

4
tests/Fist/regtest-3/TEST_FILES
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@ -9,9 +9,9 @@ al2o3.inp 2 1.0E-14 -0.281494799779E+03
# NPT_F restart
al2o3-res.inp 2 1.0E-14 -0.281518554272E+03
nh3_4x6.inp 2 1.0E-14 -0.609069034682E+00
nh3_4x6_npt.inp 2 3e-12
nh3_4x6_npt.inp 2 3e-12 -0.612567635316
nh3_dist.inp 2 1.0E-14 -0.609068776607E+00
nh3_dist_npt.inp 2 3e-12
nh3_dist_npt.inp 2 3e-12 -0.61256754941299996
cu_eam_0.inp 11 1.0E-14 0.165412608009751
cu_eam_1.inp 2 1.0E-14 -0.409714991820E+01
cu_eam_2.inp 2 1.0E-14 -0.409677836585E+01

26
tests/Fist/regtest-4/TEST_FILES
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@ -6,11 +6,11 @@ nh3-meta-ref.inp 0
nh3-meta-ref2.inp 0
nh3-meta-2.inp 2 1.0E-14 0.103662033913E+00
#collective constraint both for nve and npt
ethene_colv0.inp 2 8e-10
ethene_colv1.inp 2 8e-10
ethene_colv1_npt.inp 2 4e-09
ethene_colv2.inp 2 5e-11
ethene_colv2_npt.inp 2 3e-10
ethene_colv0.inp 2 8e-10 0.0064638931085700003
ethene_colv1.inp 2 8e-10 0.0064656266809200004
ethene_colv1_npt.inp 2 4e-09 0.00171895688846
ethene_colv2.inp 2 5e-11 0.017674386846599999
ethene_colv2_npt.inp 2 3e-10 0.0039278397253399997
#
# test restraints here
# flexible partitioning
@ -18,11 +18,11 @@ H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00
# dist and bend
H2O-restraint.inp 2 1.0E-14 0.160734238008E-02
# torsion
ethene-restraint.inp 2 7e-12
ethene-restraint.inp 2 7e-12 0.00081393113312400005
ethene-restraint2.inp 2 5e-11 0.813931133125E-03
#next two are a double crossed check
ethene-no-restraint.inp 2 2e-12
ethene-ck-restraint.inp 2 2e-12
ethene-no-restraint.inp 2 2e-12 0.00080042617086399995
ethene-ck-restraint.inp 2 2e-12 0.00080042617086399995
#restraint 3x3
H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03
#restraint 4x6
@ -58,15 +58,15 @@ nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820
nh3_bfgs.inp 7 1.0E-14 -0.0000637288
nh3_bfgs_r.inp 7 1.0E-14 -0.0000637306
#Growth constraints
ethene_colv1_growth.inp 2 7e-10
ethene_colv1_growth_lim.inp 2 8e-10
ethene_colv1_growth.inp 2 7e-10 0.0124972876295
ethene_colv1_growth_lim.inp 2 8e-10 0.0087716206527799993
#combo restraint/constraint
H2O-restraint_2.inp 2 1.0E-14 0.200251478411E-03
H2O-restraint_2r.inp 2 9e-12 0.232271778520E-03
#Multiple Walkers
nh3-meta-walks_1.inp 2 1.0E-14 0.709668226001E-03
nh3-meta-walks_2.inp 2 1.0E-14 0.116427166940E-01
nh3-meta-walks_1r.inp 2 4e-12
nh3-meta-walks_2r.inp 2 7e-10
nh3-meta-walks_1r.inp 2 4e-12 0.0095586840152099995
nh3-meta-walks_2r.inp 2 7e-10 0.014663352649999999
#Combine_colvar
H2O-meta-combine.inp 2 3e-02
H2O-meta-combine.inp 2 3e-02 0.00104137484729

14
tests/Fist/regtest-5/TEST_FILES
View file

@ -1,6 +1,6 @@
#JAC
JAC.inp 2
JAC_us.inp 2 2e-11
JAC.inp 2 1.0E-14 -123.353543684
JAC_us.inp 2 2e-11 -123.302841454
#vibrational analysis
wat_freq.inp 8 1.0E-14 1736.710173
wat_freq_norot.inp 8 1.0E-14 1736.710173
@ -10,21 +10,21 @@ wat_mode_sel_range.inp 18 7e-08
ethene-vib-mode-sel-int.inp 21 1.0E-14 0.005710
# new mode_selective tests for several restart types
N3dye_geoopt.inp 7 1.0E-14 0.5616272352
N3dye_vib_bfgs.inp 18 1e-05
N3dye_vib_bfgs2.inp 18 2e-08
N3dye_vib_bfgs.inp 18 1e-05 1503.8296069999999
N3dye_vib_bfgs2.inp 18 2e-08 1721.1518249999999
N3dye_vib_inv_atoms.inp 18 1.0E-14 1434.154489
N3dye_vib_restart_vec3.inp 18 1.0E-14 1720.504985
N3dye_vib_restart_vec2.inp 18 1.0E-14 1434.156631
N3dye_vib_restart_vec.inp 18 1.0E-14 1720.504999
N3dye_vib_restart_vec4.inp 18 1.0E-14 1720.506967
#new linear scaling/fastest/more robust topology generator
JAC_gen.inp 2
arginine.inp 2 4e-11
JAC_gen.inp 2 1.0E-14 -125.33168188099999
arginine.inp 2 4e-11 0.10945072437
arginine0.inp 2 1.0E-14 0.115267385339E+00
arginine_crossC.inp 2 1.0E-14 0.115267385339E+00
#new reordering algorithm
water_reord.inp 2 1.0E-14 0.183700943310E-02
phenobenz.inp 2 1e-10
phenobenz.inp 2 1e-10 0.21873884825500001
liquid.inp 2 1.0E-14 -0.857747949868E+02
#PSF EXT CHARMM
wat125.inp 2 1.0E-14 -0.201482786158E+01

8
tests/Fist/regtest-6/TEST_FILES
View file

@ -3,7 +3,7 @@ NaCl_fe.inp 2 1.0E-14 0.127003379061E+01
# new constraints distance_difference
water_3_ddist.inp 2 1.0E-14 0.124331490580E-01
# distributed grid for spme/pme
JAC_distr.inp 2
JAC_distr.inp 2 1.0E-14 -123.353543684
H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00
# Central Force Water test (Nir)
cf_genpot.inp 2 1.0E-14 -0.437747928494E+00
@ -14,8 +14,8 @@ Si_tersoff_2.inp 2 1.0E-14 -0.168775130786E+01
Si_tersoff_3.inp 2 1.0E-14 -0.759727944846E+01
C_tersoff.inp 2 1.0E-14 -0.971545611681E+02
# New grouping colvar
ethene_colv1_g.inp 2 8e-10
ethene_colv2_g.inp 2 5e-11
ethene_colv1_g.inp 2 8e-10 0.0064656266809200004
ethene_colv2_g.inp 2 5e-11 0.017674386846599999
nh3-meta-1_g.inp 2 1.0E-14 0.110355972496E+00
water_3_ddist_g.inp 2 1.0E-14 0.124331490580E-01
water_3_dist_g.inp 2 1.0E-14 -0.146090953012E-03
@ -39,4 +39,4 @@ extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01
#Siepmann-Sprik potential test
siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01
siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02
siepmann_sprik_OH.inp 2
siepmann_sprik_OH.inp 2 1.0E-14 -0.075739572366600005

14
tests/Fist/regtest-7-1/TEST_FILES
View file

@ -52,17 +52,17 @@ uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03
# thermal regions
uo2_shell_nve_cascade.inp 2 1.0E-14 -0.118497693908E+03
# Geometry optimisation for core-shell model
UO2-4x4x4-core-forces.inp 43
UO2-4x4x4-core-forces.inp 43 1.0E-14 0
UO2-4x4x4-core-shell-debug.inp 42 1e+00
UO2-4x4x4-shell-forces.inp 44
UO2-4x4x4-shell-forces.inp 44 1.0E-14 0
# Automatic fitting of the BUCK4RANGES polynomials
UO2-4x4x4-autofit.inp 11 1E-12
UO2-4x4x4-autofit.inp 11 1E-12 -948.24095020004961
# Connectivity user
UO2-2x2x2-conn_user.inp 47 1.0E-14 1
UO2-2x2x2-conn_user_nvt.inp 2 1.0E-14 -0.774510363915E+02
# Read CP2K COORD section from an external file, optionally disable all exclusion lists
UO2-2x2x2-coord-0.inp 11
UO2-2x2x2-coord-1.inp 11
UO2-2x2x2-coord-0.inp 11 1.0E-14 -77.461096471996356
UO2-2x2x2-coord-1.inp 11 1.0E-14 -77.461096471996356
UO2-2x2x2-coord-2.inp 11 1.0E-14 -77.461096471996385
UO2-2x2x2-coord-3.inp 11
UO2-2x2x2-coord-scaled-1.inp 11 4e-14
UO2-2x2x2-coord-3.inp 11 1.0E-14 -77.461096471996257
UO2-2x2x2-coord-scaled-1.inp 11 4e-14 -77.461096482422832

20
tests/Fist/regtest-7-2/TEST_FILES
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@ -1,5 +1,5 @@
UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359
UO2-2x2x2-coord-scaled-3.inp 11 7e-14
UO2-2x2x2-coord-scaled-3.inp 11 7e-14 -77.461096482422946
# Binary restart file
UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238
UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725
@ -22,10 +22,10 @@ UO2-switch2binary_restart-1.inp 11 1.0E-14 -77.426302152735047
UO2-switch2binary_restart-2.inp 11 1.0E-14 -77.379440574247923
UO2-switch2binary_restart-3.inp 11 1.0E-14 -77.372160495540030
# Binary restart for shell thermostats
UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10
UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09
UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09
UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09
UO2-2x2x2-binary_restart-cs-5.inp 11 9e-10 -118.42118409576369
UO2-2x2x2-binary_restart-cs-6.inp 11 3e-09 -118.43760091155949
UO2-2x2x2-binary_restart-cs-7.inp 11 4e-09 -118.4369699187377
UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09 -118.44029788929353
# Non-harmonic core-shell spring potential
UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927
# GENPOT: Enable units for parameter values
@ -34,13 +34,13 @@ UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159
UO2-2x2x2-binary_restart-npt-nve-1.inp 11 1.0E-14 -77.447361627232752
UO2-2x2x2-binary_restart-npt-nve-2.inp 11 1.0E-14 -77.423550550309457
UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 1.0E-14 -118.496676418722132
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11
UO2-2x2x2-binary_restart-npt-nve-cs-2.inp 11 1.0E-14 -118.46820095021982
UO2-2x2x2-binary_restart-nve-npt-1.inp 11 1.0E-14 -77.451043466455289
UO2-2x2x2-binary_restart-nve-npt-2.inp 11 1.0E-14 -77.422933585101291
UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 1.0E-14 -118.508379553618425
UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 1.0E-14 -118.506726020459837
# Cascade section
UO2-2x2x2-cascade-1.inp 11 4e-13
UO2-2x2x2-cascade-1.inp 11 4e-13 -77.223324647986928
# Enable binary restart with core-shell potential from a non-core-shell potential and vice versa
UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289
UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780
@ -55,10 +55,10 @@ UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 1.0E-14 -77.451036391549238
UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 1.0E-14 -118.463067373915493
UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 1.0E-14 -77.402162598499288
# Fix (BFGS) geometry optimisation for shell models
UO2-2x2x2-geo_opt-bfgs.inp 11
UO2-2x2x2-geo_opt-bfgs.inp 11 1.0E-14 -77.448416774070523
UO2-2x2x2-geo_opt-cg.inp 11 1E-13 -77.448416774069074
UO2-2x2x2-geo_opt-lbfgs.inp 11
UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13
UO2-2x2x2-geo_opt-lbfgs.inp 11 1.0E-14 -77.448416774070864
UO2-2x2x2-cs-geo_opt-bfgs.inp 11 2e-13 -118.53015882785337
UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -118.530158827850585
UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 -118.530158827854791
# Enable fixed atom constraint for core-shell models

4
tests/Fist/regtest-8/TEST_FILES
View file

@ -3,6 +3,6 @@ G87.inp 2 1.0E-14 -0.145433971013E+01
G87_2.inp 2 1.0E-14 -0.145433971013E+01
G96.inp 2 1.0E-14 -0.136974966200E+01
G96_ei_scale.inp 2 1.0E-14 -0.145768067252E+01
water.inp 2 9e-12
water_vel.inp 2 6e-12
water.inp 2 9e-12 -2.17671791223e-05
water_vel.inp 2 6e-12 0.000326955141886
water_2.inp 2 1.0E-14 0.210987116850E-02

2
tests/Fist/regtest-excl-R/TEST_FILES
View file

@ -35,7 +35,7 @@ ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 1.0E-14 -0.014325518510573
ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 1.0E-14 -0.021726707657834
ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 1.0E-14 -0.017493965858955
ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 1.0E-14 -0.010006736383276
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13
ethanol_both_rcut10.0_e1-2_v1-4__SR.inp 11 1E-13 -0.014239528328878001
ethanol_both_rcut10.0_e1-3_v1-1___R.inp 11 1.0E-14 -0.025238485847246
ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 1.0E-14 -0.023779619348268
ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 1.0E-14 -0.019459360010946

54
tests/Fist/regtest-opt/TEST_FILES
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@ -6,48 +6,48 @@
# Geometry optimisation
geo_opt_bfgs.inp 11 1.0E-14 -35.282422070543703
geo_opt_cg_2pnt.inp 11 2e-14 -35.282422123859703
geo_opt_cg_fit.inp 11
geo_opt_cg_gold.inp 11
geo_opt_cg_fit.inp 11 1.0E-14 -35.2824221258401
geo_opt_cg_gold.inp 11 1.0E-14 -35.282422125930793
geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856
# Direct cell optimisation (combined geometry and cell optimiser)
cell_opt_direct_bfgs.inp 11 1.0E-14 -35.644084205321462
cell_opt_direct_cg_2pnt.inp 11
cell_opt_direct_cg_gold.inp 11 2e-14
cell_opt_direct_lbfgs.inp 11 1E-11
cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -35.644084205340675
cell_opt_direct_cg_gold.inp 11 2e-14 -35.644084195146633
cell_opt_direct_lbfgs.inp 11 1E-11 -35.644084204213243
# Cell optimisation
cell_opt_bfgs_geo_opt_bfgs.inp 11
cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10
cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -35.644084174653557
cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -35.644084152053679
cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 -35.644084203937524
cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09
cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09
cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -35.644084203808582
cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -35.644084195558335
# Geometry optimisation using core-shell models
cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950
cs_geo_opt_cg_2pnt.inp 11
cs_geo_opt_cg_2pnt.inp 11 1.0E-14 -34.165775860241943
cs_geo_opt_cg_fit.inp 11 1.0E-14 -34.165775838192260
cs_geo_opt_cg_gold.inp 11 1.0E-14 -34.165775835825670
cs_geo_opt_lbfgs.inp 11
cs_geo_opt_lbfgs.inp 11 1.0E-14 -34.165775670048319
# Direct cell optimisation using core-shell models
cs_cell_opt_direct_bfgs.inp 11 1.0E-14 -34.187395867233498
cs_cell_opt_direct_cg_2pnt.inp 11 1.0E-14 -34.187395869049013
cs_cell_opt_direct_cg_gold.inp 11 5e-11 -34.187395868578747
cs_cell_opt_direct_lbfgs.inp 11
cs_cell_opt_direct_lbfgs.inp 11 1.0E-14 -34.18739586621215
# Cell optimisation using core-shell models
cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 1.0E-14 -34.187394923767854
cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09
cs_cell_opt_bfgs_geo_opt_lbfgs.inp 11 2e-08 -34.187395701823966
cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 2e-12 -34.187395859433593
cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp 11 2e-09 -34.187395863249009
cs_cell_opt_lbfgs_geo_opt_lbfgs.inp 11 4e-09 -34.187395819688689
# Test parsing of products
mc_cs_geo_opt_lbfgs.inp 11 2e-14 -136.663104867266583
# Cell symmetry constraint
cell_sym_cubic.inp 11 1e-10
cell_sym_hexagonal.inp 11 4e-09
cell_sym_monoclinic.inp 11 3e-09
cell_sym_none.inp 11 4e-09
cell_sym_orthorhombic.inp 11 1E-11
cell_sym_rhombohedral.inp 11 1E-13
cell_sym_tetragonal_ab.inp 11 2e-09
cell_sym_tetragonal_ac.inp 11 2e-08
cell_sym_tetragonal_bc.inp 11 1E-13
cell_sym_tetragonal.inp 11 2e-09
cell_sym_triclinic.inp 11 2e-09
cell_sym_cubic.inp 11 1e-10 -129.12247913626771
cell_sym_hexagonal.inp 11 4e-09 -129.05206532770148
cell_sym_monoclinic.inp 11 3e-09 -129.28637033131494
cell_sym_none.inp 11 4e-09 -129.28637032411459
cell_sym_orthorhombic.inp 11 1E-11 -129.28636945323004
cell_sym_rhombohedral.inp 11 1E-13 -129.03437105082563
cell_sym_tetragonal_ab.inp 11 2e-09 -129.2369243617301
cell_sym_tetragonal_ac.inp 11 2e-08 -129.22195126442756
cell_sym_tetragonal_bc.inp 11 1E-13 -129.12318608682179
cell_sym_tetragonal.inp 11 2e-09 -129.2369243617301
cell_sym_triclinic.inp 11 2e-09 -129.28637032103501

8
tests/Fist/regtest-pol/TEST_FILES
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@ -6,13 +6,13 @@
#
# dang-chang model
H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02
H2OandI-dangchang.inp 2 8e-12
H2OandI-dangchang.inp 2 8e-12 -2.64972264736
deca_cg.inp 11 1.0E-14 -0.710872118265617
deca_sc.inp 11 2e-14
deca_sc.inp 11 2e-14 -0.25277947127245998
ethanol_cg.inp 11 1.0E-14 -0.092377428773621
ethanol_sc.inp 11 1.0E-14 -0.092377428770884
nacl_cg.inp 11 6e-14
nacl_sc.inp 11 3e-14
nacl_cg.inp 11 6e-14 -160.30385418395463
nacl_sc.inp 11 3e-14 -160.30385418386331
quartz_cg.inp 2 1.0E-14 0.110910625643E+02
quartz_sc.inp 2 1.0E-14 0.110910625668E+02
#BMHFTD and inducible dipole damping

4
tests/NEB/regtest-1/TEST_FILES
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@ -3,7 +3,7 @@
# 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
2gly_B-NEB.inp 10 3e-11
2gly_B-NEB.inp 10 3e-11 -0.25722568775297999
2gly_CI-NEB.inp 10 5e-12 -0.18925537289823
2gly_EB-NEB.inp 10 2e-03
2gly_EB-NEB.inp 10 2e-03 49.324084228911509
2gly_IT-NEB.inp 10 7e-12 0.38518828458623

12
tests/NEB/regtest-2/TEST_FILES
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@ -3,9 +3,9 @@
# 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
2gly_DIIS-OEP-NEB.inp 10 6e-11
2gly_DIIS-NEB.inp 10 7e-12
2gly_DIIS-SD-NEB.inp 10 5e-10
2gly_DIIS-SD-2.inp 10 1e-08
2gly_DIIS-DNEB.inp 10 8e-12
2gly_DIIS-SM.inp 10 1e-11
2gly_DIIS-OEP-NEB.inp 10 6e-11 -1.27851383602517
2gly_DIIS-NEB.inp 10 7e-12 -2.6272600252110601
2gly_DIIS-SD-NEB.inp 10 5e-10 -0.92697352461672
2gly_DIIS-SD-2.inp 10 1e-08 -1.0649077579087201
2gly_DIIS-DNEB.inp 10 8e-12 -1.9198933736066299
2gly_DIIS-SM.inp 10 1e-11 1.7582064129930699

2
tests/NEB/regtest-3/TEST_FILES
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@ -3,5 +3,5 @@
# 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
2gly_IT-NEB.inp 10 7e-12
2gly_IT-NEB.inp 10 7e-12 -0.25218198664331998
2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623

10
tests/NEB/regtest-4/TEST_FILES
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@ -3,8 +3,8 @@
# 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
NEB-MIXED.inp 10 2e-14
2gly_IT-NEB-CV.inp 10 1e-9
2gly_IT-NEB-CV-res.inp 10 2e-09
UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11
UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5e-06
NEB-MIXED.inp 10 2e-14 -25.757218922609201
2gly_IT-NEB-CV.inp 10 1e-9 -1.7874528752835901
2gly_IT-NEB-CV-res.inp 10 2e-09 -1.79824935465504
UO2-2x2x2-CI-NEB-core-shell.inp 10 1e-11 -462.84379294835571
UO2-2x2x2-CI-NEB-core-shell-res.inp 10 5e-06 -462.84445967163998

2
tests/Pimd/TEST_FILES
View file

@ -5,7 +5,7 @@ h2o_pint_fist_nose.inp 9 1.0E-14 1.0721132870718006E-002
h2o_pint_fist_nose_restart.inp 9 2e-14 1.0723685835629522E-002
h2o_pint_qs_nve.inp 9 1.0E-14 -17.137404051108664
h2o_pint_qs_nose.inp 9 1.0E-14 -17.129537082523932
h2o_pint_qs_nose_restart.inp 9 1e-09
h2o_pint_qs_nose_restart.inp 9 1e-09 -17.1295368829579
he32_only.inp 40
he32_only_restart.inp 40 2e-14
water-in-helium.inp 9 7e-14

12
tests/QMMM/DFTB/regtest/TEST_FILES
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@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
wdim_scc.inp 1
wdim_nonscc.inp 1
wdim_scc.inp 1 1.0E-14 -4.0735502369332997
wdim_nonscc.inp 1 1.0E-14 -4.1049845014555002
wdimmc_scc.inp 1 1.0E-14 -4.07060757309577
wdimmc_nonscc.inp 1 1.0E-14 -4.10169797261567
epc_1.inp 1
epc_2.inp 1
epc_3.inp 1
epc_4.inp 1
epc_1.inp 1 1.0E-14 -4.07357205844602
epc_2.inp 1 1.0E-14 -4.0735502369332997
epc_3.inp 1 1.0E-14 -4.1050091079608704
epc_4.inp 1 1.0E-14 -4.0735802037711499
fdeb_1.inp 0
fdeb_2.inp 0
fdeb_3.inp 0

8
tests/QMMM/QS/regtest-1/TEST_FILES
View file

@ -4,19 +4,19 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM
Ar-qmmm.inp 1 4e-12
Ar-qmmm.inp 1 4e-12 -5.2387720527083701
H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092183909
H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-3.inp 1
H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.833420207373582
H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947
H2O-qmmm-gauss-5.inp 1 3e-14 -16.86188849951898
H2O-qmmm-gauss-6.inp 1 1.0E-14 -16.78375982392699
H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479547879
H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328402680
H2O-qmmm-gauss-9.inp 1
H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.693619987880659
H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382
H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447
H2O-qmmm-gauss-12.inp 1
H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399452
H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439
H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814277
H2O-qmmm-gauss-14.inp 7 1.0E-14 -17.1808434448

16
tests/QMMM/QS/regtest-2-erf/TEST_FILES
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@ -4,20 +4,20 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#GEEP library
H2O-qmmm-gauss-14-geep-2.inp 1 5e-14
H2O-qmmm-gauss-14-geep-3.inp 1
H2O-qmmm-gauss-14-geep-4.inp 1 1e-13
H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692
H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071
H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922
H2O-qmmm-gauss-14-geep-6.inp 1 1e-13
H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049
H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665
H2O-qmmm-gauss-14-geep-8.inp 1 1.0E-14 -12.91621682584684
H2O-qmmm-gauss-14-geep-9.inp 1 9e-14
H2O-qmmm-gauss-14-geep-9.inp 1 9e-14 -12.914371661785999
H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91297474165067
H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564
H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047
H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841
H2O-qmmm-gauss-14-geep-16.inp 1 1.0E-14 -12.91325925146546
H2O-qmmm-gauss-14-geep-17.inp 1
H2O-qmmm-gauss-14-geep-18.inp 1 8e-14
H2O-qmmm-gauss-14-geep-17.inp 1 1.0E-14 -12.913367183821659
H2O-qmmm-gauss-14-geep-18.inp 1 8e-14 -12.9133675363151

12
tests/QMMM/QS/regtest-2-swave/TEST_FILES
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@ -5,17 +5,17 @@
# for details see cp2k/tools/do_regtest
#GEEP library for S-WAVE expansion
H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 -12.90734521130708
H2O-qmmm-gauss-14-geep-3.inp 1 2e-14
H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121
H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419
H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678
H2O-qmmm-gauss-14-geep-6.inp 1 4e-14
H2O-qmmm-gauss-14-geep-7.inp 1 2e-14
H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718
H2O-qmmm-gauss-14-geep-7.inp 1 2e-14 -12.92123918724425
H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941
H2O-qmmm-gauss-14-geep-9.inp 1 2e-14
H2O-qmmm-gauss-14-geep-9.inp 1 2e-14 -12.91867786991166
H2O-qmmm-gauss-14-geep-10.inp 1 1.0E-14 -12.91834967974590
H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607
H2O-qmmm-gauss-14-geep-12.inp 1
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14
H2O-qmmm-gauss-14-geep-12.inp 1 1.0E-14 -12.9184714476065
H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91841635717047
H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482
H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836
H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379

34
tests/QMMM/QS/regtest-3/TEST_FILES
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@ -4,26 +4,26 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# QM/MM links
C4H10-qmmm-gauss-0.inp 1
C4H10-qmmm-gauss-1.inp 1
C4H10-qmmm-gauss-2.inp 7
C4H10-qmmm-gauss-3.inp 1 6e-14
C4H10-qmmm-gauss-4.inp 1 3e-14
C4H10-qmmm-gauss-5.inp 1 2e-14
C4H10-qmmm-gauss-6.inp 1 1E-13
C4H10-qmmm-gauss-7.inp 1 1E-13
C4H10-qmmm-gauss-9.inp 7
C4H10-qmmm-gauss-10.inp 7
C4H10-qmmm-gauss-11.inp 7
C11H24-qmmm-gauss-0.inp 7
C4H10-qmmm-gauss-0.inp 1 1.0E-14 -27.995411661351529
C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935895865
C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.564420375899999
C4H10-qmmm-gauss-3.inp 1 6e-14 -16.286464662188639
C4H10-qmmm-gauss-4.inp 1 3e-14 -14.206400996299481
C4H10-qmmm-gauss-5.inp 1 2e-14 -14.2064009962995
C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099629961
C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856898772
C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809075
C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.781943551200001
C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.418645194099994
C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.430559483700002
sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647620707
sio2-qmmm-gauss-2.inp 1 2e-14
sio2-qmmm-gauss-2.inp 1 2e-14 -487.3189844762976
sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101493734
constr.inp 7 7e-12
constr.inp 7 7e-12 -28.231415141199999
# different parallel scheme
C4H10-qmmm-gauss-12.inp 1 1E-13
C4H10-qmmm-gauss-12.inp 1 1E-13 -14.2064009962996
# hbonds selective constraints on QM and MM subsystems
constr_hb_mm.inp 1 7e-14
constr_hb_qm.inp 1 8e-14
constr_hb_mm.inp 1 7e-14 -30.728315242426049
constr_hb_qm.inp 1 8e-14 -30.55019251857215
#constraints
water_3_dist.inp 2 1.0E-14 -0.171314409831E+02

10
tests/QMMM/QS/regtest-4/TEST_FILES
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@ -5,12 +5,12 @@
# for details see cp2k/tools/do_regtest
#Periodic calculation
crys_per_qmmm.inp 1 7e-12 -0.08375440731388
crys_per_qmmm_anal.inp 1 4e-11
crys_per_qmmm_spln.inp 1 3e-11
crys_per_qmmm_anal.inp 1 4e-11 -0.033069372414310003
crys_per_qmmm_spln.inp 1 3e-11 -0.033069366767330001
# none calculation + periodic -> switch off periodic
crys_per_qmmm_none.inp 1 7e-12
crys_per_qmmm_none.inp 1 7e-12 -0.083754407314119997
# check zero of the potential for charged QM systems
acn-qmmm-re.inp 1 1e-12
acn-qmmm-re.inp 1 1e-12 -14.785124024188359
# check a qm/mm nasty topology
acn-conn-1.inp 1 2e-10
acn-conn-1.inp 1 2e-10 -291.98858921239764
wat_nacl.inp 11 8e-14 -16.691503876219247

4
tests/QMMM/QS/regtest-gapw/TEST_FILES
View file

@ -5,6 +5,6 @@
# for details see cp2k/tools/do_regtest
# QM/MM
C11H24-qmmmgapwall-gauss-0.inp 1 1.0E-14 -156.88271046728136
C11H24-qmmmgapw-gauss-0.inp 7 7e-12
C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001
H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008
H2O-qmmm-hfx.inp 2 1e-11
H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384

4
tests/QMMM/QS/regtest-image/TEST_FILES
View file

@ -5,6 +5,6 @@
# for details see cp2k/tools/do_regtest
# QM/MM
Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103
Cu-H2-qmmm-image-2.inp 1 3e-12
Cu-H2-qmmm-image-2.inp 1 3e-12 -1.1544043800683801
Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121
Cu-H2-qmmm-image-4.inp 1 9e-14
Cu-H2-qmmm-image-4.inp 1 9e-14 -1.1152014505430301

2
tests/QMMM/SE/regtest-force-mixing/TEST_FILES
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@ -5,4 +5,4 @@
# for details see cp2k/tools/do_regtest
# QM/MM
Lysozyme_small_NVT.inp 2 1.0E-14 -0.664207876421E+03
tyrosine_NVT.inp 2
tyrosine_NVT.inp 2 1.0E-14 -481.71605988300001

2
tests/QMMM/SE/regtest_2/TEST_FILES
View file

@ -13,4 +13,4 @@ water_fixd_excl_qm.inp 2 1.0E-14 -0.128087667071E+02
water_g3x3_excl_mm.inp 2 1.0E-14 -0.128057061878E+02
water_g3x3_excl_qm.inp 2 1.0E-14 -0.128090813557E+02
# QMMM with manybody potential
Si_tersoff_qmmm.inp 3 2e-13
Si_tersoff_qmmm.inp 3 2e-13 -3418.0680930896369

2
tests/QS/TEST_FILES
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@ -1,4 +1,4 @@
# 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
# see regtest/TEST_FILES
C.inp 1 7e-12
C.inp 1 7e-12 -5.3386305984555102

6
tests/QS/regtest-admm-1/TEST_FILES
View file

@ -1,8 +1,8 @@
# 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
# see regtest/TEST_FILES
CH3-BP-MO_DIAG.inp 1 1e-13
CH3-BP-MO_NO_DIAG.inp 1 1e-13
CH3-BP-NONE.inp 1 6e-14
CH3-BP-MO_DIAG.inp 1 1e-13 -7.3693624812253598
CH3-BP-MO_NO_DIAG.inp 1 1e-13 -7.3693624812253598
CH3-BP-NONE.inp 1 6e-14 -7.3678498912252799
CH3-BP-NONE_OT_OFF.inp 1 2e-14 -7.39804794174094
H2O-admm-emd.inp 2 1.0E-14 -0.167845503289E+02

8
tests/QS/regtest-admm-2/TEST_FILES
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@ -1,7 +1,7 @@
CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14
CH3-BP-CAUCHY.inp 1 1e-13
CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14
CH3-BP-CAUCHY_SUBSPACE.inp 1 6e-14 -7.3693624812253598
CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 2e-14 -7.4008208037285002
CH3-BP-CAUCHY.inp 1 1e-13 -7.36936248122535
CH3-BP-CAUCHY_OT_OFF.inp 1 2e-14 -7.4008208037285002
CH4-BP-MO_DIAG.inp 1 2e-13 -8.07859057532626
CH4-BP-MO_NO_DIAG.inp 1 2e-13 -8.07859057532626
CH4-BP-NONE.inp 1 2e-13 -8.07630758934361

6
tests/QS/regtest-admm-3/TEST_FILES
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@ -1,7 +1,7 @@
CH4-BP-NONE_OT_OFF.inp 1 3e-14
CH4-BP-NONE_OT_OFF.inp 1 3e-14 -8.0771213619812094
CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 -8.07859057532626
CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105474
CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057532627
CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105474
H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13
H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07
H2+-BLOCKED-PURIFY-OFF.inp 1 1e-13 -0.45795647554813002
H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002

10
tests/QS/regtest-admm-4/TEST_FILES
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@ -1,7 +1,7 @@
H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13
H2+-BLOCKED-PURIFY-BLOCKED.inp 1 8e-13 -0.49553675525916002
2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14
2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.077112055408371
2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591
MD-1.inp 1 2e-10
MD-2_OT.inp 1 1E-10
MD-2_no_OT.inp 1 2e-11
MD-1.inp 1 2e-10 -8.0907001008828097
MD-2_OT.inp 1 1E-10 -8.0881569069021495
MD-2_no_OT.inp 1 2e-11 -8.0881759470416394

14
tests/QS/regtest-admm-dm/TEST_FILES
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@ -1,10 +1,10 @@
# 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
# see regtest/TEST_FILES
CH3-BP-McWeeny.inp 1 2e-13
CH3-BP-NONE_DM.inp 1 5e-14
CH3-BP-NONE_DM_OT_OFF.inp 1
CH4-BP-NONE_DM.inp 1 2e-13
CH4-BP-NONE_DM_OT_OFF.inp 1
2H2O-BLOCKED-NONE_DM.inp 1 3e-14
H2+-BLOCKED-NONE_DM.inp 1 1e-13
CH3-BP-McWeeny.inp 1 2e-13 -7.3693624735813898
CH3-BP-NONE_DM.inp 1 5e-14 -7.3678498912252897
CH3-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -7.3980478715044704
CH4-BP-NONE_DM.inp 1 2e-13 -8.0763075893434699
CH4-BP-NONE_DM_OT_OFF.inp 1 1.0E-14 -8.0771213536441095
2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.077034488245907
H2+-BLOCKED-NONE_DM.inp 1 1e-13 -0.45795647554813002

4
tests/QS/regtest-admm-qps/TEST_FILES
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@ -1,8 +1,8 @@
# 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
# see regtest/TEST_FILES
CH4-ADMMS-stress-tensor-analytical.inp 1 8e-10
CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10
CH4-ADMMS-stress-tensor-analytical.inp 1 8e-10 -7.5179808359330904
CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10 -7.5179808315842704
H2O-ADMMP-OPTX.inp 1 1e-13 -16.85527517093382
H2O-ADMMS.inp 1 1e-13 -16.85334183947312
H2O-ADMMQ_debug_forces.inp 1 1e-13 -16.86300163905324

6
tests/QS/regtest-almo-1/TEST_FILES
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@ -1,4 +1,4 @@
almo-x.inp 11 1e-11
almo-guess.inp 11 1e-11
almo-scf.inp 11 1e-11
almo-x.inp 11 1e-11 -137.65311137036676
almo-guess.inp 11 1e-11 -137.65303502762288
almo-scf.inp 11 1e-11 -137.65221249316488
almo-d.inp 11 9e-12 -85.963926462173887

6
tests/QS/regtest-almo-2/TEST_FILES
View file

@ -1,5 +1,5 @@
almo-fullx.inp 11 1e-11
almo-no-deloc.inp 11 9e-12
almo-fullx.inp 11 1e-11 -137.65398843142484
almo-no-deloc.inp 11 9e-12 -137.55730479811743
FH-chain.inp 11 3e-10 -98.108320042661006
ion-pair.inp 11 1e-13 -115.006279152672761
LiF.inp 11 3e-13
LiF.inp 11 3e-13 -127.53931597060651

2
tests/QS/regtest-bs/TEST_FILES
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@ -5,6 +5,6 @@
# for details see cp2k/tools/do_regtest
# tests simmetry breaking in initialization for spin polarized systems
cu2cl6_m1_std.inp 1 2e-11 -183.77479423001031
cu2cl6_m3_std.inp 1 8e-11
cu2cl6_m3_std.inp 1 8e-11 -169.43124762801943
cu2cl6_m1_clp6cud9.inp 1 5e-13 -184.08127571793815
cu2cl6_m3_clp6cud9.inp 1 5e-13 -184.10144023101697

4
tests/QS/regtest-chi-1/TEST_FILES
View file

@ -5,5 +5,5 @@
# for details see cp2k/tools/do_regtest
H2O-chi-gpw-1.inp 16 1.0E-14 0.212696E+03
H2O-chi-gpw-2.inp 16 1.0E-14 0.212696E+03
O2-uks-chi-gpw-1.inp 16 5e-04
O2-uks-chi-gpw-2.inp 16 5e-04
O2-uks-chi-gpw-1.inp 16 5e-04 102.375
O2-uks-chi-gpw-2.inp 16 5e-04 102.375

8
tests/QS/regtest-dft-vdw-corr-2/TEST_FILES
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@ -6,10 +6,10 @@ dftd3_t8.inp 33 1.0E-14 -0.00115792430779
#
dftd3_t9.inp 33 1.0E-14 -0.00115782255089
dftd3_t10.inp 33 1.0E-14 -0.00117305939062
dftd3_t11.inp 7 2e-12
dftd3_t11.inp 7 2e-12 -84.298640125199995
dftd3_t12.inp 33 1.0E-14 -0.00117305939062
#
argon01.inp 1 3e-13
argon02.inp 1 2e-13
argon03.inp 1 9e-14
argon01.inp 1 3e-13 -85.046294418050564
argon02.inp 1 2e-13 -85.208276691870779
argon03.inp 1 9e-14 -84.842235976188249
argon04.inp 1 2e-13

6
tests/QS/regtest-dft-vdw-corr-3/TEST_FILES
View file

@ -4,9 +4,9 @@ argon07.inp 1 5e-13 -85.02985036033705
argon08.inp 1 4e-13 -85.02799062194991
argon09.inp 1 4e-13 -85.03363749273637
argon10.inp 1 3e-13 -85.03362446827002
argon11.inp 1 3e-13
argon12.inp 1 1e-12
argon13.inp 1 1e-06
argon11.inp 1 3e-13 -84.678371368807177
argon12.inp 1 1e-12 -84.678431119713949
argon13.inp 1 1e-06 -84.820114391201898
# beef functional
argon-beef.inp 1 4e-13 -42.46387599666736
# BJ

2
tests/QS/regtest-dm-ls-scf-1/TEST_FILES
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@ -10,7 +10,7 @@ H2-big-9.inp 11 2e-13
H2-big-10.inp 11 1e-07
H2-big-11.inp 11 4e-07
H2-big-12.inp 11 2e-13
H2O-32-se-ls-2.inp 11 2e-12
H2O-32-se-ls-2.inp 11 2e-12 -91.844809918052079
H2-big-nimages.inp 11 2e-13
H2O-32-dftb-ls-2.inp 11 1e-14 -32.574187802183182
H2O-32-dftb-ls-2-2.inp 11 1e-14 -32.566468033113225

24
tests/QS/regtest-dm-ls-scf-2/TEST_FILES
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@ -1,16 +1,16 @@
H2O-32-dftb-ls-4.inp 11 1e-14 -65.156510147174032
ace_ala_nme_pm6_01.inp 11 2e-13
ace_ala_nme_pm6_02.inp 11 1e-13
ace_ala_nme_pm6_03.inp 11 1e-13
ace_ala_nme_pm6_04.inp 11 1e-13
ace_ala_nme_pm6_05.inp 11 1e-13
ace_ala_nme_pm6_06.inp 11 1e-13
ace_ala_nme_pm6_07.inp 11 1e-07
ace_ala_nme_pm6_08.inp 11 5e-07
ace_ala_nme_pm6_09.inp 11 5e-07
ace_ala_nme_pm6_10.inp 11 5e-07
ace_ala_nme_pm6_11.inp 11 5e-07
ace_ala_nme_pm6_12.inp 11 5e-07
ace_ala_nme_pm6_01.inp 11 2e-13 -67.527159993652958
ace_ala_nme_pm6_02.inp 11 1e-13 -67.527159993652958
ace_ala_nme_pm6_03.inp 11 1e-13 -67.527159993652731
ace_ala_nme_pm6_04.inp 11 1e-13 -67.52716001935687
ace_ala_nme_pm6_05.inp 11 1e-13 -67.52716001935687
ace_ala_nme_pm6_06.inp 11 1e-13 -67.52716001935687
ace_ala_nme_pm6_07.inp 11 1e-07 -67.527158834036754
ace_ala_nme_pm6_08.inp 11 5e-07 -67.527159608684542
ace_ala_nme_pm6_09.inp 11 5e-07 -67.527159440492824
ace_ala_nme_pm6_10.inp 11 5e-07 -67.527163945896973
ace_ala_nme_pm6_11.inp 11 5e-07 -67.527163945896973
ace_ala_nme_pm6_12.inp 11 5e-07 -67.527163945896973
H2O-32-dftb-trs4.inp 11 1e-14 -32.574186647231741
H2O-32-dftb-ls-5.inp 11 1e-14 -65.156509908278281
H2O-32-dftb-ls-6.inp 11 1e-14 -65.156510147174032

6
tests/QS/regtest-dm-ls-scf-3/TEST_FILES
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@ -13,6 +13,6 @@ H2O-restart-read-curvy.inp 11 2e-13
H2O-curvy-prop.inp 11 1e-13
H2O-dftb-tc2-1.inp 11 1e-13
H2O-dftb-tc2-2.inp 11 1e-13 -65.156510335161130
ch4_DIIS-TRS4.inp 11
cho_DIIS-TRS4.inp 11
C_TRS4.inp 11 2e-04
ch4_DIIS-TRS4.inp 11 1.0E-14 -7.995026750654139
cho_DIIS-TRS4.inp 11 1.0E-14 -22.137028020218903
C_TRS4.inp 11 2e-04 -5.3085592082205766

4
tests/QS/regtest-double-hybrid-1/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O_B2PLYP_GPW.inp 11 8e-07
H2O_B2PLYP.inp 11 6e-14
H2O_B2PLYP_GPW.inp 11 8e-07 -17.155212332466494
H2O_B2PLYP.inp 11 6e-14 -76.418606876211854

4
tests/QS/regtest-double-hybrid-2/TEST_FILES
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@ -1,2 +1,2 @@
H2O_B2GPPLYP.inp 11 9e-14
H2O_DSD-BLYP.inp 11 1e-13
H2O_B2GPPLYP.inp 11 9e-14 -76.407240364454367
H2O_DSD-BLYP.inp 11 1e-13 -76.445481876244173

2
tests/QS/regtest-double-hybrid-3/TEST_FILES
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@ -1,2 +1,2 @@
H2O_B2PLYP_D3.inp 11 6e-14
H2O_B2PLYP_D3.inp 11 6e-14 -76.418610960211097
CH3_B2PLYP_allelec.inp 11 3e-13 -39.776989558289102

10
tests/QS/regtest-gapw-1/TEST_FILES
View file

@ -10,13 +10,13 @@ CO_xastphh.inp 1 1e-13 -100.25171069154892
CO_xastphh_r.inp 1 5e-14 -90.51322995242667
CO_xastpfh.inp 1 6e-14 -79.09997117400218
# density mixing
c8_pmix_gapw_all.inp 1 4e-04
c8_pmix_gapw_all_xashh.inp 1 1e-04
c8_pmix_gapw_all.inp 1 4e-04 -302.63376760933824
c8_pmix_gapw_all_xashh.inp 1 1e-04 -297.77088288250752
c8_broy_gapw_all.inp 1 1e-13 -303.71941950903482
c8_broy_gapw_all_xashh.inp 1 2e-11 -294.82581230893271
# different scf_env
CO_xastpfh_gsot.inp 1 8e-14 -79.09997113686542
# XAS TP choice of core occ from input
CO_xastpflex.inp 1 8e-14
CO_xastpflex_c0.3l0.7.inp 1 1e-05
CO_xastpflex_c0.3.inp 1 8e-14
CO_xastpflex.inp 1 8e-14 -104.77564814885517
CO_xastpflex_c0.3l0.7.inp 1 1e-05 -96.350590808933305
CO_xastpflex_c0.3.inp 1 8e-14 -96.243337524905073

4
tests/QS/regtest-gapw-2/TEST_FILES
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@ -5,10 +5,10 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
# High-spin restricted open Kohn-Sham
Li-ROKS.inp 1 3e-14
Li-ROKS.inp 1 3e-14 -7.3389104099416302
NO2-ROKS.inp 1 1.0E-14 -203.77833570927365
# Level-shifting for ROKS
C-levelshift.inp 1 2e-13
C-levelshift.inp 1 2e-13 -37.446946584782182
# Check restart for nmo = 0
H2-pbe-restart-run.inp 1 6e-13 -0.60698327541571
H2-pbe-restart-rerun.inp 1 7e-13 -0.60698327541577

6
tests/QS/regtest-gapw-3/TEST_FILES
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@ -8,6 +8,6 @@
CO.inp 1 2e-12 -113.27555193628908
CO_xastpxhh.inp 1 1e-10 -103.60211898340968
CO_xastpval.inp 1 3e-11 -113.27555193676139
CO_xastpxhh_loclist.inp 1 2e-08
CO_xes_core1homo0.inp 1 3e-10
CO_xes_core0.5.inp 1 3e-10
CO_xastpxhh_loclist.inp 1 2e-08 -89.944402143822472
CO_xes_core1homo0.inp 1 3e-10 -112.77416154443722
CO_xes_core0.5.inp 1 3e-10 -103.51266887220301

20
tests/QS/regtest-gapw-4/TEST_FILES
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@ -5,8 +5,8 @@
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
#XAS
CO.inp 1
CO_xastpxfh.inp 1 4e-09
CO.inp 1 1.0E-14 -111.98853657931863
CO_xastpxfh.inp 1 4e-09 -92.340788080870666
CO_xastpxfh_locall.inp 1 4e-12 -92.76703520816123
CO_xastpxfh_150Ry.inp 1 2e-12 -92.83674249641638
#bug fix gpw_type
@ -16,15 +16,15 @@ Ne-BP.inp 1 1.0E-14 -128.04346039645392
# mixed GPW/FULL_GAPW run
H2O_gpw_full_gapw.inp 1 2e-13 -17.10774257571033
H2O_Onopaw.inp 1 2e-13 -17.10774257571033
H2O_allnopaw.inp 1 5e-12
H2O_allnopaw.inp 1 5e-12 -16.140048462151391
H2O_Hnopaw_pp.inp 1 2e-12 -14.67461488546443
H_hf_gapw_forcepaw.inp 1 1e-13
H_hf_gapw_nopaw.inp 1 7e-13
H_hf_gapw_nopaw_full.inp 1 7e-13
H_hf_gapw_forcepaw.inp 1 1e-13 -0.42427650604842998
H_hf_gapw_nopaw.inp 1 7e-13 -0.42419312869532999
H_hf_gapw_nopaw_full.inp 1 7e-13 -0.42419312869532999
# mixed GPW/GAPW run forces
H2O_Onopaw_gop.inp 1 1e-13
H2O_Onopaw_gop.inp 1 1e-13 -17.106998101802169
# GAPW element with local basis > number of projectors
Fe.inp 1 6e-14
Fe.inp 1 6e-14 -1169.3226156850315
# GAPW with an external potential
H2O_constant_extpot_GAPW.inp 1 2e-13
H2O_uniform_efield_GAPW.inp 1 6e-14
H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339
H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598

22
tests/QS/regtest-gapw/TEST_FILES
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@ -4,25 +4,25 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# tests GAPW GTH and ALL
H2O-gapw-gth.inp 1 3e-14
H2O-gapw-all.inp 1
H2O-gapw-gth.inp 1 3e-14 -17.160345064142241
H2O-gapw-all.inp 1 1.0E-14 -75.881299011768846
H2O-gapw-all_localize.inp 23 3e-11 7.0288209649
H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644
H2O-gapw-all_loc_list.inp 23 2e-10
H2O-gapw-all_loc_list.inp 23 2e-10 6.9876037457000004
H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204
# test with presence of soft S
H2S-gapw.inp 1 3e-13
H2S-gapw.inp 1 3e-13 -11.268863261240719
# tests GAPW 6-311++G(3df,3pd)
HF_gapw_all_LB.inp 1 4e-13
HF_gapw_all_LB.inp 1 4e-13 -98.788147813994456
# tests GAPW 6-311++G(3df,3pd) and LSD
OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187
# keep special case alive
H-gapw-all.inp 1 2e-13
H-gapw-all.inp 1 2e-13 -0.49303180665610002
# test the full_all with LSD and GAPW
He2-all.inp 1 3e-13 -5.00398521082516
He2-all-md.inp 1 2e-13 -5.02915069972336
# new option : stride_xyz
H2O-gapw-gth-pvh.inp 1 3e-14
H2O-gapw-gth-pvh.inp 1 3e-14 -17.160345064142241
# localization with non orthorhombic cell
H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659
H2O-gapw-all_localize_noortho.inp 23 2e-09 7.0317611595
@ -32,9 +32,9 @@ Be_GAPW.inp 1 7e-13 -14.78551249375846
# Single atom isolated function
Na_atom.inp 1 5e-13 -154.80563524480456
#
h2o_dist.inp 1 3e-13
H2S-gapw-gop.inp 1 2e-13
H2S-gapw-ot.inp 1 1e-12
H2S-gapw-gop-ot.inp 1 1e-13
h2o_dist.inp 1 3e-13 -17.105412108849169
H2S-gapw-gop.inp 1 2e-13 -11.256673448643211
H2S-gapw-ot.inp 1 1e-12 -11.03318707197139
H2S-gapw-gop-ot.inp 1 1e-13 -11.25777226642027
# XRD total density output to file
xrd.inp 0

20
tests/QS/regtest-gpw-1/TEST_FILES
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@ -9,7 +9,7 @@ NO2_lsd.inp 1 5e-14 -41.80953286582599
Ar-2.inp 1 3e-13 -21.04944232945005
Ar-3.inp 1 7e-13 -21.04610871679239
H2O_tddfpt.inp 0
H2O-tddfpt-saop.inp 1 1e-13
H2O-tddfpt-saop.inp 1 1e-13 -17.25120086999037
Ar-4.inp 1 4e-13 -21.02354170107187
Ar-5.inp 1 4e-13 -20.99356122928001
pyridine.inp 1 2e-13 -57.88808974545670
@ -20,13 +20,13 @@ Ar-7.inp 1 2e-13 -63.10192149441760
Ar-8.inp 1 2e-13 -63.10192149441760
#
Ar-9.inp 1 2e-13 -63.29915445065510
Ar-10.inp 1 2e-13
Ar-11.inp 1 2e-13
Ar-10.inp 1 2e-13 -63.299164571808348
Ar-11.inp 1 2e-13 -63.299164571808362
# b97grimme and electronic kineitc energy
Ar-13.inp 1 8e-13
Ar-13.inp 1 8e-13 -21.198877719987479
# different pseudo style
K2.inp 1 1e-12
H2.inp 1
K2.inp 1 1e-12 -0.37652979110029
H2.inp 1 1.0E-14 -1.06345574964568
# printing of structure data
H2O-geoopt.inp 1 4e-14 -17.15265558923487
H2O-fixed.inp 1 2e-14 -17.15247383311388
@ -50,12 +50,12 @@ H2O-none.inp 1 3e-14 -17.64549036281212
h4.t1.inp 1 1.0E-14 -2.09271001057167
h4.t2.inp 1 2e-13 -1.16908577342979
h4.t3.inp 1 9e-14 -2.02728809228231
h4.t4.inp 1 5e-14
h4.t4.inp 1 5e-14 2.2054533417672202
h4.t5.inp 1 1.0E-14 -2.09271001057167
h2.t1.inp 1 9e-14 -1.13667556231480
h2.t2.inp 1 5e-14
h2.t2.inp 1 5e-14 -1.1366755623147999
# EV93 xc functional
Li2-0-SCF-PBE.inp 53 2e-14
Li2-0-SCF-PBE.inp 53 2e-14 -3.4979477947377799
Li2-1-nSCF-EV.inp 53 4e-14 -3.56444711606907
Li2-2-nSCF-EV93.inp 53 1.0E-14 -3.88603502173859
Li2-3-nSCF-EV93.inp 52 1.0E-14 0.054495957291
@ -63,4 +63,4 @@ Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128988862489
# debug
Ne_debug.inp 1 1e-13 -34.33457110273914
# ghost md
ghost_md.inp 1
ghost_md.inp 1 1.0E-14 0

8
tests/QS/regtest-gpw-2-1/TEST_FILES
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@ -4,14 +4,14 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#normal mode analysis
H2-vib.inp 8 9e-06
H2-vib.inp 8 9e-06 3855.5249239999998
# test thermostats
H2O-2.inp 1 3e-14
H2O-2.inp 1 3e-14 -17.146196449545901
H2O-3.inp 1 4e-14 -17.14553123459409
H2O-4.inp 1 3e-14 -17.14677584574921
# core ham bug
ZrO.inp 1 5e-14
ZrO.inp 1 5e-14 -62.205201225176289
# new xc routines
Ar-12.inp 1 3e-13
Ar-12.inp 1 3e-13 -21.042519995759061
Ar-13.inp 1 8e-13 -21.12624107439710
# Metadynamics and restart of metadynamics

6
tests/QS/regtest-gpw-2-2/TEST_FILES
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@ -1,7 +1,7 @@
H2O-meta_kinds.inp 1 4e-14
H2O-meta_kinds.inp 1 4e-14 -17.161666748413939
H2O-meta.inp 1 1.0E-14 -17.16168353864566
H2O-meta_res0.inp 1 4e-14
H2O-meta_res1.inp 1 3e-14
H2O-meta_res0.inp 1 4e-14 -17.161737741363542
H2O-meta_res1.inp 1 3e-14 -17.162007590211889
H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901
H2O-meta_res3.inp 1 3e-14 -17.16211383661781
# tpss

10
tests/QS/regtest-gpw-2-3/TEST_FILES
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@ -1,14 +1,14 @@
hcn_ts.inp 7 3e-10
hcn_ts_r.inp 7 1e-07
hcn_ts.inp 7 3e-10 -0.58467641930000003
hcn_ts_r.inp 7 1e-07 0.084182408
# chain of two coordination numbers
hcn_md.inp 1 2e-14 -16.50121471894339
hcn_meta_coord.inp 1 4e-14
hcn_meta_coord.inp 1 4e-14 -16.651136320178662
hcn_meta_chaincoord.inp 1 7e-14 -16.64019903515767
hcn_meta_chaincoord_kind.inp 1 1e-13 -16.64019903515767
# Population colvar
H2O_meta_pop.inp 1 5e-08
H2O_meta_pop.inp 1 5e-08 -17.155197480118499
# Metadynamics with langevin on COLVAR
H2O_meta_langevin.inp 1 2e-07
H2O_meta_langevin.inp 1 2e-07 -17.16840571384963
#gyration radius
Au13ico_mtd.inp 1 2e-13 -433.32356092160364
# rmsd AB

34
tests/QS/regtest-gpw-3/TEST_FILES
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@ -4,15 +4,15 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# Martyna-Tuckerman 3D
H+.inp 1 3e-11
H+.TI.inp 1 3e-11
He2H-.inp 1 1e-08
H+.inp 1 3e-11 0.018426233707780001
H+.TI.inp 1 3e-11 0.018426233707780001
He2H-.inp 1 1e-08 -0.64219584186817003
# Bloechl decoupling technique
H+-bloechl.inp 1 6e-11
He2H-bloechl-md.inp 1 2e-11
He2H-bloechl.inp 1 8e-12
H2O-bloechl.inp 1 1e-13
H2O-bloechl-Spl.inp 1 2e-14
H+-bloechl.inp 1 6e-11 0.018423285333850001
He2H-bloechl-md.inp 1 2e-11 -0.53855807719486004
He2H-bloechl.inp 1 8e-12 -0.33998448719952001
H2O-bloechl.inp 1 1e-13 -17.15579833538235
H2O-bloechl-Spl.inp 1 2e-14 -17.155785426599749
H2O-bloechl-restraint.inp 1 3e-12 -17.14839328273856
# S**2
CN.inp 4 1.0E-14 0.751382
@ -30,32 +30,32 @@ OH-H2O-bsse.inp 5 1.0E-14 -0.112213
H2O-langevin-1.inp 1 1.0E-14 -17.14549194477159
H2O-langevin-2.inp 1 1.0E-14 -17.14566019283182
#Ref grid
H2O-ref-1.inp 1
H2O-ref-1.inp 1 1.0E-14 -17.140234553218249
H2O-ref-2.inp 1 3e-14 -17.14023455852142
# All-to-all single communication in parallel runs
H2O-ata.inp 1 1e-08
H2O-ata.inp 1 1e-08 -17.14619639410385
# Lowdin charges
CN-lowdin.inp 41 1.0E-14 1.000000
# High-spin restricted open Kohn-Sham
H-ROKS.inp 1 4e-14
H-ROKS.inp 1 4e-14 -0.47437344090952999
N-ROKS.inp 1 2e-13 -9.72861898224368
O2-ROKS.inp 1 1.0E-14 -31.86289250210089
# Onsager Model
H+solv1.inp 1 3e-12
H+solv1.inp 1 3e-12 -0.10460403923644
H2O-solv.inp 1 1e-13 -14.76967241568809
H2O-solv2.inp 1 1e-13 -14.76967241568809
#XC_FUN NONE
H2O-xc_none.inp 1 5e-14 -13.34544335665420
# ghost atom dynamics
dynamics.inp 1 3e-11
dynamics.inp 1 3e-11 -15.53409412609153
# RESP charges
CH3OH.inp 0
# distributed non-ortho grids
rsgrid-dist-2.inp 1 3e-14 -17.15330028494082
# also write wavefunctions
rsgrid-dist-3.inp 1 3e-14
rsgrid-dist-3.inp 1 3e-14 -16.47648910363991
# ghost atom dynamics at high cutoff highlights problems
dynamics-2.inp 1 2e-13
dynamics-2.inp 1 2e-13 -17.196994275195369
ghost_overlap.inp 1 7e-14 -17.10554012837765
ghost_overlap_vdw.inp 1 7e-14 -17.10561529908495
# Population analyses
@ -63,5 +63,5 @@ NO2-mulliken.inp 41 1.0E-14 1.000000
NO2-lowdin.inp 41 1.0E-14 1.000000
# Test the new option relax_multiplicity
O2-UKS-GPW-relax_multip.inp 1 1.0E-14 -31.86509210046759
H2O-UKS-GPW-relax_multip.inp 1 1e-13
O2-UKS-OTdiag-relax_multip.inp 1 5e-14
H2O-UKS-GPW-relax_multip.inp 1 1e-13 -17.15478069235402
O2-UKS-OTdiag-relax_multip.inp 1 5e-14 -31.865092095711109

40
tests/QS/regtest-gpw-4/TEST_FILES
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@ -4,11 +4,11 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# isokinetic ensemble
H2O-5.inp 1 2e-14
H2O-5.inp 1 2e-14 -17.14546535885577
# the added_MOs keyword
H2O-6.inp 1 2e-14 -17.14603641576940
# tests BFGS and LBFGS and CG
H2-geo-1.inp 1 2e-11
H2-geo-1.inp 1 2e-11 -0.58531808517407002
H2-geo-2.inp 1 1.0E-14 -1.12365243716354
H2-geo-3.inp 1 4e-14 -1.12364549811055
H2-geo-4.inp 1 4e-13 -1.09108573590439
@ -27,46 +27,46 @@ test-pdb.inp 1 4e-14 -115.77996962493103
# Spin density DDAP charges
H2O+SC.inp 0
# spin restraint
spin_restraint.inp 1 9e-11
spin_restraint.inp 1 9e-11 -4.6386880246752602
#New grouping colvar
H2O-meta_g.inp 1 1.0E-14 -17.16168353864566
#Colvar for hydronium
H2O-meta_hydro.inp 1 1e-13
H2O-meta_hydro.inp 1 1e-13 -77.649658217726653
#NPT ensemble with QS
H2O-7.inp 1 3e-14 -17.14737299477585
#test wavelet based poisson solver for different boundary conditions
H2O_wavelet_free.inp 1 1e-13
H2O_wavelet_free2.inp 1 3e-14
H2O_wavelet_free.inp 1 1e-13 -16.594171446977342
H2O_wavelet_free2.inp 1 3e-14 -16.582172771025778
H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258
#function to compute splined values - distributed grids
NO2-EFG-1.inp 19 5e-12
NO2-EFG-1.inp 19 5e-12 0.28952078662756131
H2O-8.inp 1 2e-13 -16.99998000521669
H2O-9.inp 1 2e-13
H2O-9.inp 1 2e-13 -17.161512889864429
# a system with a very small (1x1) KS matrix
H.inp 1 2e-13 -0.40345508311902
# one (ghost) atom has no basis set associated
basis_none_1.inp 1 3e-12
basis_none_1.inp 1 3e-12 -17.105695832610849
basis_none_2.inp 1 1e-12 -17.11076702829529
# cell opt with a restart
cell-1.inp 7 1.0E-14 -21.0495583581
cell-2.inp 7 1.0E-14 -21.0496558677
#multiple ddapc restraints
He3_multi_ddapc.inp 1 3e-09
He3_multi_ddapc.inp 1 3e-09 -7.33496694404064
#many added MOS with LSD
N.inp 1 2e-13 -9.66927782728161
N_notfixedMM.inp 1 2e-13 -9.66080048623250
#new diagonalization
h2o-otdiag.inp 1 4e-13
h2o-diag.inp 1 6e-14
h2o-otdiag.inp 1 4e-13 -17.099513470015619
h2o-diag.inp 1 6e-14 -16.101057762203698
h2o-diag-sub.inp 1 6e-14 -17.10796281400148
h2o-otdiag-lsd.inp 1 1E-13
h2o-otdiag-lsd.inp 1 1E-13 -12.439395172921079
#external electrostatic field
H2O-extpot.inp 11 4e-14
H-extpot.inp 11 1e-12
H2O-analytic_vee.inp 11 4e-14
H2O-read_cube.inp 11 4e-14
H2O-extpot.inp 11 4e-14 -17.140002715561561
H-extpot.inp 11 1e-12 0.367583149161544
H2O-analytic_vee.inp 11 4e-14 -17.165089831978857
H2O-read_cube.inp 11 4e-14 -17.165069594465521
# welltempered metadynamics
2H2O_meta_welltemp.inp 1 2e-14
ND3_meta_welltemp.inp 1
2H2O_meta_welltemp.inp 1 2e-14 -34.163021551576243
ND3_meta_welltemp.inp 1 1.0E-14 -11.80921591726063
# gapw + npt
H2O-gapw.inp 1 3e-14
H2O-gapw.inp 1 3e-14 -17.138804316237351

20
tests/QS/regtest-gpw-5/TEST_FILES
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@ -4,17 +4,17 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
# mixing procedures nr. 1
si8_pmix.inp 1 3e-14
si8_kerker.inp 1 4e-14
si8_pulay.inp 1 1e-13
si8_broy.inp 1
si8_pulay_md.inp 1
si8_pulay_skip.inp 1 2e-14
si8_pmix.inp 1 3e-14 -31.292343006469419
si8_kerker.inp 1 4e-14 -31.152242948509159
si8_pulay.inp 1 1e-13 -31.160585460161109
si8_broy.inp 1 1.0E-14 -31.148630076168342
si8_pulay_md.inp 1 1.0E-14 -31.16148751725105
si8_pulay_skip.inp 1 2e-14 -31.161454050888501
# cholesky methods
si8_pulay_reduce.inp 1 1e-13
si8_pulay_restore.inp 1 1e-13
si8_pulay_inverse.inp 1 9e-14
si8_pulay_inv_dbcsr.inp 1 3e-13
si8_pulay_reduce.inp 1 1e-13 -31.160585460160672
si8_pulay_restore.inp 1 1e-13 -31.160585460161009
si8_pulay_inverse.inp 1 9e-14 -31.160585460160981
si8_pulay_inv_dbcsr.inp 1 3e-13 -31.16058546015924
si8_pulay_off.inp 1 5e-13 -33.01431207828869
#
si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239

14
tests/QS/regtest-gpw-6-2/TEST_FILES
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@ -1,8 +1,8 @@
si8_noort_broy_wc_jacobi_all.inp 23 5e-05
si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10
si8_noort_broy_wc_jacobi_ene1.inp 23 3e-07
si8_noort_broy_wc_direct_ene.inp 23 2E-9
si8_noort_broy_wc_jacobi_all.inp 23 5e-05 121.0552249429
si8_noort_broy_wc_jacobi_ene2.inp 23 6e-10 46.988569892999998
si8_noort_broy_wc_jacobi_ene1.inp 23 3e-07 153.02482717820001
si8_noort_broy_wc_direct_ene.inp 23 2E-9 555.17721598330002
#
si8_lsd_broy_stm.inp 1 2e-13
si8_lsd_broy_wc_ene.inp 23 4e-10
si8_lsd_broy_wc.inp 23 2e-09
si8_lsd_broy_stm.inp 1 2e-13 -30.928315937216041
si8_lsd_broy_wc_ene.inp 23 4e-10 1440.4657860724001
si8_lsd_broy_wc.inp 23 2e-09 2032.3804942081999

8
tests/QS/regtest-gpw-6-3/TEST_FILES
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@ -1,8 +1,8 @@
si8_lsd_broy_wc_rst.inp 23 1e-09
si8_lsd_broy_wc_list.inp 23 2e-10
si8_lsd_broy_wc_list_rst.inp 23 2e-10
si8_lsd_broy_wc_rst.inp 23 1e-09 2111.2148538213
si8_lsd_broy_wc_list.inp 23 2e-10 992.16927745839996
si8_lsd_broy_wc_list_rst.inp 23 2e-10 991.9475511242
si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499
#
c8_kerker.inp 1 1e-13 -44.11857262373198
c8_pmix.inp 1 2e-13 -43.56688822488132
c8_pmix_gapw.inp 1 5e-14
c8_pmix_gapw.inp 1 5e-14 -41.112666150133407

6
tests/QS/regtest-gpw-6-4/TEST_FILES
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@ -1,10 +1,10 @@
c8_kerker_gapw.inp 1 5e-14 -41.63368236394499
#
c8_broy.inp 1 1e-13 -43.77742436719371
c8_broy_gop.inp 1 9e-07
c8_broy_gop.inp 1 9e-07 -44.221327896913358
c8_broy_gapw.inp 1 4e-14 -41.32902085078769
c8_broy_gapw_gop.inp 1 1E-6
c8_broy_gapw_gop.inp 1 1E-6 -41.865526763974422
# NLCC corrected pseudos with forces
Ne_nlcc_md.inp 1 5e-14
Ne_nlcc_md.inp 1 5e-14 -70.152540242702045
# diagonalization library
c8_broy_elpa.inp 1 1e-13 -43.77742436719360

4
tests/QS/regtest-gpw-7/TEST_FILES
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@ -1,7 +1,7 @@
# Krylov space refiniment
si8_pmix_otdiag.inp 1 7e-14 -30.94979216408640
si8_broy_kry.inp 1 2e-10
si8_broy_kry_r.inp 1 3e-11
si8_broy_kry.inp 1 2e-10 -31.065344498161199
si8_broy_kry_r.inp 1 3e-11 -31.065371268044029
#metadyn with min displacement
H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928644E+02
H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02

14
tests/QS/regtest-gpw-8/TEST_FILES
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@ -2,16 +2,16 @@
bug_ai_moments.inp 39 1.0E-14 0.28412120
#
si8_broy_stm.inp 1 2e-13 -30.92831593721609
si8_broy_wc.inp 23 2e-06
si8_broy_wc_crazy.inp 23 1e-06
si8_broy_wc.inp 23 2e-06 1902.3469570831001
si8_broy_wc_crazy.inp 23 1e-06 149.47492853430001
si8_broy_wc_crazy_ene.inp 23 3e-12 154.1072048765
# block Davidson diagonalization
si8_broy_dav_t300.inp 1 3e-12
si8_broy_dav_t300_r.inp 1 7e-14
si8_broy_dav_t5000_r.inp 1 2e-10
si8_broy_dav_t300.inp 1 3e-12 -30.971242893105551
si8_broy_dav_t300_r.inp 1 7e-14 -31.065361047999371
si8_broy_dav_t5000_r.inp 1 2e-10 -31.158514641268031
si8_broy_dav_t300_lsd.inp 1 1e-13 -30.97300207003608
si8_broy_std_md.inp 1 3e-14
si8_broy_dav_md.inp 1 1E-13
si8_broy_std_md.inp 1 3e-14 -31.065487707041239
si8_broy_dav_md.inp 1 1E-13 -31.072835506870771
si8_broy_davsparse_md.inp 1 5e-14 -31.06607603273009
#
si8_broy_ch.inp 1 3e-14 -30.95911274380945

4
tests/QS/regtest-gw/TEST_FILES
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@ -1,2 +1,2 @@
G0W0_H2O_PBE0.inp 11 1e-09
G0W0_H2O_PBE_ev_sc.inp 11 1e-08
G0W0_H2O_PBE0.inp 11 1e-09 -17.137164503117223
G0W0_H2O_PBE_ev_sc.inp 11 1e-08 -17.10201170062685

16
tests/QS/regtest-hfx-periodic/TEST_FILES
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@ -1,12 +1,12 @@
# 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
# see regtest/TEST_FILES
H2O-trunc-2.inp 1 5e-11
H2O-trunc-auto.inp 1 5e-11
H2O-trunc-2.inp 1 5e-11 -75.999435045011069
H2O-trunc-auto.inp 1 5e-11 -75.999435045011097
H2O-coul-0.inp 1 1.0E-14 -76.02314790926955
H2O-trunc-auto-md.inp 2 3e-10
CH3-trunc-auto.inp 1 4e-10
CH3-trunc-1.inp 1 2e-10
CH3-trunc-auto-md.inp 2 1e-09
CH3-coul-0.inp 1 9e-14
h2o-respa.inp 1 6e-13
H2O-trunc-auto-md.inp 2 3e-10 -75.238597654700001
CH3-trunc-auto.inp 1 4e-10 -39.130055305219678
CH3-trunc-1.inp 1 2e-10 -39.361163097623439
CH3-trunc-auto-md.inp 2 1e-09 -38.726430190599999
CH3-coul-0.inp 1 9e-14 -39.399102296891009
h2o-respa.inp 1 6e-13 -76.023109187259081

6
tests/QS/regtest-hfx-stress/TEST_FILES
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@ -1,7 +1,7 @@
# 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
# see regtest/TEST_FILES
ch3-admm.inp 31 6e-09
ch3.inp 31 7e-09
ch4-admm.inp 31 7e-06
ch3-admm.inp 31 6e-09 -7.1722067999999997
ch3.inp 31 7e-09 28.390280199999999
ch4-admm.inp 31 7e-06 -7.1069467700000004
h2o.inp 31 2e-08 1.26297506E+01

4
tests/QS/regtest-hfx-wfn-fitting/TEST_FILES
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@ -2,8 +2,8 @@
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
CH3-HSE06.inp 1 3e-13 -7.36850965923357
CH3-PBE0.inp 1 1e-13
CH3-PBE0_TC.inp 1 1e-13
CH3-PBE0.inp 1 1e-13 -7.3693624812253598
CH3-PBE0_TC.inp 1 1e-13 -7.3588012860483296
CH4-HSE06.inp 1 2e-13 -8.07752172788651
CH4-PBE0.inp 1 2e-13 -8.07859057532626
CH4-PBE0_TC.inp 1 2e-13 -8.06493647364573

12
tests/QS/regtest-hfx/TEST_FILES
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@ -5,14 +5,14 @@ H2O-hfx-1.inp 1 1.0E-14 -75.88215402262148
H2O-hfx-2.inp 1 1.0E-14 -75.88215402262149
H2O-hfx-3.inp 1 6e-14 -75.90339017119409
CH-hfx-md.inp 2 1e-11 -0.382647034597E+02
CH-hfx-md-2.inp 2 1e-11
CH-hfx-md-2.inp 2 1e-11 -38.26470346
H2O_pw.inp 22 1.0E-14 -3.7204188635
4H2O-disk.inp 1 2e-13
4H2O-mix-disk-ram.inp 1 2e-13
4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13
4H2O-disk.inp 1 2e-13 -301.75610687334358
4H2O-mix-disk-ram.inp 1 2e-13 -301.75610687334415
4H2O-mix-disk-ram-on-the-fly.inp 1 2e-13 -301.75610687334415
H2O-hfx-emd.inp 2 1.0E-14 -0.168759281688E+02
H2O-hfx-emd-restart.inp 2 1E-11
H2O-hfx-atprop.inp 1 8e-14
H2O-hfx-emd-restart.inp 2 1E-11 -16.8759281689
H2O-hfx-atprop.inp 1 8e-14 -16.955115129211752
H2O-hfx-ls-emd.inp 2 1.0E-14 -0.168398028193E+02
H2O-hfx-ls-rtp.inp 1 1.0E-14 -16.8398077850
H2O-hfx-ls-rtp-bch.inp 1 1.0E-14 -16.8398077850

36
tests/QS/regtest-hirshfeld/TEST_FILES
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@ -4,21 +4,21 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
#
htest_1.inp 1 2e-14
htest_2.inp 1 2e-14
htest_3.inp 1 3e-14
htest_4.inp 1 2e-14
htest_5.inp 1 3e-14
htest_6.inp 1 2e-14
htest_7.inp 1
htest_8.inp 1
htest_9.inp 1
hlsd_1.inp 1 2e-14
hlsd_2.inp 1
hlsd_3.inp 1
hlsd_4.inp 1
hlsd_5.inp 1 2e-14
hlsd_6.inp 1 4e-14
hlsd_7.inp 1 4e-14
hlsd_8.inp 1 4e-14
hlsd_9.inp 1 4e-14
htest_1.inp 1 2e-14 -17.146036415769402
htest_2.inp 1 2e-14 -17.146036415769402
htest_3.inp 1 3e-14 -17.146036415769402
htest_4.inp 1 2e-14 -17.146036415769402
htest_5.inp 1 3e-14 -17.146036415769402
htest_6.inp 1 2e-14 -17.146036415769402
htest_7.inp 1 1.0E-14 -17.137717130407751
htest_8.inp 1 1.0E-14 -17.137717130407751
htest_9.inp 1 1.0E-14 -17.137717130407751
hlsd_1.inp 1 2e-14 -16.81101156919301
hlsd_2.inp 1 1.0E-14 -16.811011569192999
hlsd_3.inp 1 1.0E-14 -16.811011569192999
hlsd_4.inp 1 1.0E-14 -16.81101156919301
hlsd_5.inp 1 2e-14 -16.81101156919301
hlsd_6.inp 1 4e-14 -16.80070757657565
hlsd_7.inp 1 4e-14 -16.80070757657565
hlsd_8.inp 1 4e-14 -16.80070757657565
hlsd_9.inp 1 4e-14 -16.80070757657565

6
tests/QS/regtest-hole-funct/TEST_FILES
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@ -3,11 +3,11 @@
# see regtest/TEST_FILES
CH_BeckeRoussel_R_0.0.inp 1 2e-14 -5.83598205931219
CH_BeckeRoussel_R_1.0.inp 1 3e-13 -5.19566047832476
H2O_BeckeRoussel_R_0.0.inp 1
H2O_BeckeRoussel_R_0.0.inp 1 1.0E-14 -16.82229710761742
H2O_BeckeRoussel_R_1.0.inp 1 1.0E-14 -13.79372850055908
H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 -13.38058290239775
CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11
CH_LDA_HOLE_T_C_LR_1.0.inp 1 7e-11 -4.41421605729251
H2O_PBE_HOLE_T_C_LR_1.0.inp 1 1.0E-14 -13.36240854821465
CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 -4.53250307835148
CH_GV09_1.0.inp 1 7e-10
CH_GV09_1.0.inp 1 7e-10 -4.4330776072512998
H2O_GV09_1.0.inp 1 1e-13 -13.36025091212364

8
tests/QS/regtest-hybrid-1/TEST_FILES
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@ -1,7 +1,7 @@
# 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
# see regtest/TEST_FILES
H2O-hybrid-bhandh.inp 1
H2O-hybrid-bhandhlyp.inp 1
H2O-hybrid-pbe0.inp 1
H2O-hybrid-b3lyp.inp 1 4e-14
H2O-hybrid-bhandh.inp 1 1.0E-14 -75.904821172142746
H2O-hybrid-bhandhlyp.inp 1 1.0E-14 -76.335580504386499
H2O-hybrid-pbe0.inp 1 1.0E-14 -76.319953334327153
H2O-hybrid-b3lyp.inp 1 4e-14 -76.373389389689692

8
tests/QS/regtest-hybrid-2/TEST_FILES
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@ -1,7 +1,7 @@
H2O-hybrid-b3lyp-g03.inp 1 3e-14 -76.41035425153540
CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13
CH3-hybrid-handh-lsd.inp 1 1e-13
CH3-hybrid-handhlyp-lsd.inp 1 1e-13
CH3-hybrid-pbe0-lsd.inp 1 1e-13
CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13 -39.833524645928193
CH3-hybrid-handh-lsd.inp 1 1e-13 -39.504160757378472
CH3-hybrid-handhlyp-lsd.inp 1 1e-13 -39.823749646832162
CH3-hybrid-pbe0-lsd.inp 1 1e-13 -39.780042915982101
NE-hybrid-HSE03-lda.inp 1 2e-14 -128.91384797313992
NE-hybrid-HSE06-lda.inp 1 9e-13 -128.80112152310457

14
tests/QS/regtest-hybrid-3/TEST_FILES
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@ -1,7 +1,7 @@
CH3-hybrid-HSE06-lsd.inp 1 1e-13
H2O-hybrid-b3lyp_shortcut.inp 1 4e-14
H2O-hybrid-pbe0_shortcut.inp 1
Li-hybrid-rcam-b3lyp.inp 1 3e-08
Ne-hybrid-rcam-b3lyp.inp 1 1e-11
Li-hybrid-MCY3.inp 1 1e-13
Ne-hybrid-MCY3.inp 1 3e-12
CH3-hybrid-HSE06-lsd.inp 1 1e-13 -39.78495160296535
H2O-hybrid-b3lyp_shortcut.inp 1 4e-14 -76.373389389689692
H2O-hybrid-pbe0_shortcut.inp 1 1.0E-14 -76.319953334327153
Li-hybrid-rcam-b3lyp.inp 1 3e-08 -7.4460773270220502
Ne-hybrid-rcam-b3lyp.inp 1 1e-11 -128.87260245488937
Li-hybrid-MCY3.inp 1 1e-13 -7.4632360271294296
Ne-hybrid-MCY3.inp 1 3e-12 -128.86159937473883

8
tests/QS/regtest-hybrid-4/TEST_FILES
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@ -1,9 +1,9 @@
H2_PW_HFX.inp 22 1.0E-14 -0.7221763379
CH4-PBE0_TC.inp 1 8e-14
CH3-PBE0_TC.inp 1 6e-14
CH3-PBE0_TC_LRC.inp 1 2e-14
CH4-PBE0_TC.inp 1 8e-14 -7.9439220739606702
CH3-PBE0_TC.inp 1 6e-14 -7.3435180381291101
CH3-PBE0_TC_LRC.inp 1 2e-14 -7.3584876704013196
CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773
farming-1.inp 0
Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09
Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -128.87196715853946
Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008
wB97X-V.inp 1 3e-13 -1.12035349906292

2
tests/QS/regtest-kg/TEST_FILES
View file

@ -7,7 +7,7 @@ H2_MD-3.inp 11 7e-07
H2-libxc.inp 11 5e-14
H2-libxc-ot.inp 11 4e-14
H2-libxc-diag.inp 11 5e-14
geo-phase-1.inp 11 5e-07
geo-phase-1.inp 11 5e-07 -2.229647716115335
geo-phase-2.inp 0
H2_KG-1.inp 11 7e-07
H2_KG-2.inp 11 1e-06

12
tests/QS/regtest-kp-1/TEST_FILES
View file

@ -3,9 +3,9 @@
# 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
c_1.inp 1
c_2.inp 1
c_3.inp 1 2e-14
c_4.inp 1 3e-14
c_gapw.inp 1
c_gapwxc.inp 1
c_1.inp 1 1.0E-14 -45.103846597974332
c_2.inp 1 1.0E-14 -45.679967422369202
c_3.inp 1 2e-14 -45.665857130851158
c_4.inp 1 3e-14 -45.66762355620304
c_gapw.inp 1 1.0E-14 -302.06068361500655
c_gapwxc.inp 1 1.0E-14 -45.665697201182937

10
tests/QS/regtest-libxc/TEST_FILES
View file

@ -4,11 +4,11 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
H2O-hybrid-b3lyp_libxc_uks.inp 1 3e-14 -76.41035425153540
H2O_pbe_libxc_tddfpt-s.inp 1 6e-14
H2O_lda_libxc_tddfpt-s.inp 1 2e-14
H2O_pbe_libxc_tddfpt-t_uks.inp 1
H2O_pbe_libxc_tddfpt-s.inp 1 6e-14 -17.23116251469094
H2O_lda_libxc_tddfpt-s.inp 1 2e-14 -17.132898334541299
H2O_pbe_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.231162514734059
H2O-hybrid-b3lyp_libxc.inp 1 3e-14 -76.41035425153535
H2O_lda_libxc_tddfpt-t_uks.inp 1
H2O-tpssx_libxc.inp 1 3e-13
H2O_lda_libxc_tddfpt-t_uks.inp 1 1.0E-14 -17.1328983345452
H2O-tpssx_libxc.inp 1 3e-13 -33.883009632073247
diamond_br89_libxc_uks.inp 1 7e-14
diamond_br89_libxc.inp 1 7e-14

2
tests/QS/regtest-linearscaling/TEST_FILES
View file

@ -4,5 +4,5 @@
# 1 compares the last total energy in the file
# for details see cp2k/tools/do_regtest
test-shrt.inp 0
w3-filter.inp 1 8.0E-13
w3-filter.inp 1 8.0E-13 -51.140517908724917
w3-filter-2.inp 1 1.0E-14 -78.30555080270769

10
tests/QS/regtest-lrigpw/TEST_FILES
View file

@ -5,12 +5,12 @@
# 46 compares final value of Powell optimization
# for details see cp2k/tools/do_regtest
# LRIGPW
H2He_tz2p_lri.inp 1 1e-11
H2_tz2p_lri_diag.inp 1 8e-12
H2_tz2p_lri_ot.inp 1 9e-12
H2He_tz2p_lri.inp 1 1e-11 -3.8550573128716898
H2_tz2p_lri_diag.inp 1 8e-12 -1.05776908391943
H2_tz2p_lri_ot.inp 1 9e-12 -1.10263848158573
O2_opt_lribas.inp 46 1.0E-14 0.0001055025
O2_opt_lribas_contract.inp 46 1.0E-14 0.0107132670
O2_debug_ints.inp 0
H2O_lri_stress.inp 1 6e-13
H2O_lri_stress.inp 1 6e-13 -17.149977604935881
H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297
H2O_lri_shg.inp 1 2e-13
H2O_lri_shg.inp 1 2e-13 -10.250906137325609

2
tests/QS/regtest-lsroks/TEST_FILES
View file

@ -1 +1 @@
O2.inp 1 2e-13
O2.inp 1 2e-13 -31.43642997805777

20
tests/QS/regtest-md-extrap/TEST_FILES
View file

@ -3,23 +3,23 @@
# 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
extrap-1.inp 1 3e-14
extrap-1.inp 1 3e-14 -34.297439482884457
extrap-2.inp 1 3e-14 -34.29743973262724
extrap-3.inp 1 1.0E-14 -34.29743973259221
extrap-4.inp 1 4e-06
extrap-4.inp 1 4e-06 -23.968203720587439
extrap-5.inp 1 1.0E-14 -34.29743973259221
extrap-6.inp 1 3e-14 -34.29743996643133
extrap-7.inp 1 4e-14 -24.76644638274723
extrap-8.inp 1
extrap-9.inp 1
extrap-8.inp 1 1.0E-14 -34.29743818524954
extrap-9.inp 1 1.0E-14 -34.297439690709957
extrap-10.inp 1 1.0E-14 -34.29743973259221
extrap-1-far.inp 1
extrap-2-far.inp 1 2e-14
extrap-1-far.inp 1 1.0E-14 -34.037891375210037
extrap-2-far.inp 1 2e-14 -34.037891355615457
extrap-3-far.inp 1 3e-14 -34.03789135566709
extrap-4-far.inp 1 3e-12
extrap-4-far.inp 1 3e-12 -34.037891355665508
extrap-5-far.inp 1 3e-14 -34.03789135566709
extrap-6-far.inp 1 8e-14 -34.03789123925006
extrap-7-far.inp 1
extrap-8-far.inp 1
extrap-9-far.inp 1 2e-14
extrap-7-far.inp 1 1.0E-14 -34.037891330267698
extrap-8-far.inp 1 1.0E-14 -34.037891355666268
extrap-9-far.inp 1 2e-14 -34.037891566935699
extrap-10-far.inp 1 3e-14 -34.03789135566709

8
tests/QS/regtest-md-lgvregion/TEST_FILES
View file

@ -3,7 +3,7 @@
# 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
langevin_regions-1.inp 1 4e-14
langevin_regions-2.inp 1 4e-14
langevin_regions-3.inp 1 4e-14
langevin_regions-4.inp 1 3e-14
langevin_regions-1.inp 1 4e-14 -34.28350376127468
langevin_regions-2.inp 1 4e-14 -34.296779972654349
langevin_regions-3.inp 1 4e-14 -34.28350376127468
langevin_regions-4.inp 1 3e-14 -34.287272756211649

2
tests/QS/regtest-meta/TEST_FILES
View file

@ -3,4 +3,4 @@
# 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-IP-meta.inp 2 1e-11
H2O-IP-meta.inp 2 1e-11 -17.1588389952

4
tests/QS/regtest-mp2-1/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O-01.inp 11 3e-13
Li.inp 11 4e-13
H2O-01.inp 11 3e-13 -76.26303523501241
Li.inp 11 4e-13 -7.4428874636676667

4
tests/QS/regtest-mp2-2/TEST_FILES
View file

@ -1,2 +1,2 @@
Ne2.inp 11 1e-13
H2O-02.inp 11 8e-14
Ne2.inp 11 1e-13 -257.6386916124826
H2O-02.inp 11 8e-14 -17.157097357548857

2
tests/QS/regtest-mp2-3/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O-03.inp 11 3e-13 -17.156342200878413
CH3_GPW.inp 11 4e-13
CH3_GPW.inp 11 4e-13 -7.2996767350835619

4
tests/QS/regtest-mp2-4/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O_NO_HFX.inp 11 7e-14
H2O_ADMM_MP2.inp 11 1e-11
H2O_NO_HFX.inp 11 7e-14 -17.253519557486246
H2O_ADMM_MP2.inp 11 1e-11 -17.275288074987628

4
tests/QS/regtest-mp2-grad/TEST_FILES
View file

@ -1,3 +1,3 @@
H2O_grad_gpw.inp 11 7e-11
H2O_grad_gpw.inp 11 7e-11 -17.082584774463687
H2_H2_no_freeHFX.inp 11 3e-14
O2_dyn.inp 11 2e-11
O2_dyn.inp 11 2e-11 -31.653804574525605

2
tests/QS/regtest-mp2-stress/TEST_FILES
View file

@ -1,2 +1,2 @@
H2O_stress_an.inp 31 1E-5
H2O_stress_an.inp 31 1E-5 -0.78262624400000003
H2_stress_num.inp 31 2e-04

2
tests/QS/regtest-nmr-2/TEST_FILES
View file

@ -3,5 +3,5 @@
# 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
He_nmr_full.inp 14 2e-05
He_nmr_full.inp 14 2e-05 198.893
he2_bug_disp.inp 14 1.0E-14 0.144732E+03

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