From 12cb8068313edbdbd3257abcafeab9085301bcd1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 28 Aug 2015 11:21:42 +0000 Subject: [PATCH] Fix more regtest references svn-origin-rev: 15776 --- tests/ATOM/regtest-2/TEST_FILES | 4 +- tests/ATOM/regtest-pseudo/TEST_FILES | 4 +- tests/DFTB/regtest-nonscc/TEST_FILES | 2 +- tests/DFTB/regtest-scc/TEST_FILES | 2 +- tests/Fist/regtest-1-1/TEST_FILES | 6 +-- tests/Fist/regtest-1-2/TEST_FILES | 26 ++++----- tests/Fist/regtest-1-3/TEST_FILES | 16 +++--- tests/Fist/regtest-1-4/TEST_FILES | 30 +++++------ tests/Fist/regtest-10/TEST_FILES | 6 +-- tests/Fist/regtest-12/TEST_FILES | 14 ++--- tests/Fist/regtest-15/TEST_FILES | 10 ++-- tests/Fist/regtest-2/TEST_FILES | 10 ++-- tests/Fist/regtest-3/TEST_FILES | 4 +- tests/Fist/regtest-4/TEST_FILES | 26 ++++----- tests/Fist/regtest-5/TEST_FILES | 14 ++--- tests/Fist/regtest-6/TEST_FILES | 8 +-- tests/Fist/regtest-7-1/TEST_FILES | 14 ++--- tests/Fist/regtest-7-2/TEST_FILES | 20 +++---- tests/Fist/regtest-8/TEST_FILES | 4 +- tests/Fist/regtest-excl-R/TEST_FILES | 2 +- tests/Fist/regtest-opt/TEST_FILES | 54 +++++++++---------- tests/Fist/regtest-pol/TEST_FILES | 8 +-- tests/NEB/regtest-1/TEST_FILES | 4 +- tests/NEB/regtest-2/TEST_FILES | 12 ++--- tests/NEB/regtest-3/TEST_FILES | 2 +- tests/NEB/regtest-4/TEST_FILES | 10 ++-- tests/Pimd/TEST_FILES | 2 +- tests/QMMM/DFTB/regtest/TEST_FILES | 12 ++--- tests/QMMM/QS/regtest-1/TEST_FILES | 8 +-- tests/QMMM/QS/regtest-2-erf/TEST_FILES | 16 +++--- tests/QMMM/QS/regtest-2-swave/TEST_FILES | 12 ++--- tests/QMMM/QS/regtest-3/TEST_FILES | 34 ++++++------ tests/QMMM/QS/regtest-4/TEST_FILES | 10 ++-- tests/QMMM/QS/regtest-gapw/TEST_FILES | 4 +- tests/QMMM/QS/regtest-image/TEST_FILES | 4 +- tests/QMMM/SE/regtest-force-mixing/TEST_FILES | 2 +- tests/QMMM/SE/regtest_2/TEST_FILES | 2 +- tests/QS/TEST_FILES | 2 +- tests/QS/regtest-admm-1/TEST_FILES | 6 +-- tests/QS/regtest-admm-2/TEST_FILES | 8 +-- tests/QS/regtest-admm-3/TEST_FILES | 6 +-- tests/QS/regtest-admm-4/TEST_FILES | 10 ++-- tests/QS/regtest-admm-dm/TEST_FILES | 14 ++--- tests/QS/regtest-admm-qps/TEST_FILES | 4 +- tests/QS/regtest-almo-1/TEST_FILES | 6 +-- tests/QS/regtest-almo-2/TEST_FILES | 6 +-- tests/QS/regtest-bs/TEST_FILES | 2 +- tests/QS/regtest-chi-1/TEST_FILES | 4 +- tests/QS/regtest-dft-vdw-corr-2/TEST_FILES | 8 +-- tests/QS/regtest-dft-vdw-corr-3/TEST_FILES | 6 +-- tests/QS/regtest-dm-ls-scf-1/TEST_FILES | 2 +- tests/QS/regtest-dm-ls-scf-2/TEST_FILES | 24 ++++----- tests/QS/regtest-dm-ls-scf-3/TEST_FILES | 6 +-- tests/QS/regtest-double-hybrid-1/TEST_FILES | 4 +- tests/QS/regtest-double-hybrid-2/TEST_FILES | 4 +- tests/QS/regtest-double-hybrid-3/TEST_FILES | 2 +- tests/QS/regtest-gapw-1/TEST_FILES | 10 ++-- tests/QS/regtest-gapw-2/TEST_FILES | 4 +- tests/QS/regtest-gapw-3/TEST_FILES | 6 +-- tests/QS/regtest-gapw-4/TEST_FILES | 20 +++---- tests/QS/regtest-gapw/TEST_FILES | 22 ++++---- tests/QS/regtest-gpw-1/TEST_FILES | 20 +++---- tests/QS/regtest-gpw-2-1/TEST_FILES | 8 +-- tests/QS/regtest-gpw-2-2/TEST_FILES | 6 +-- tests/QS/regtest-gpw-2-3/TEST_FILES | 10 ++-- tests/QS/regtest-gpw-3/TEST_FILES | 34 ++++++------ tests/QS/regtest-gpw-4/TEST_FILES | 40 +++++++------- tests/QS/regtest-gpw-5/TEST_FILES | 20 +++---- tests/QS/regtest-gpw-6-2/TEST_FILES | 14 ++--- tests/QS/regtest-gpw-6-3/TEST_FILES | 8 +-- tests/QS/regtest-gpw-6-4/TEST_FILES | 6 +-- tests/QS/regtest-gpw-7/TEST_FILES | 4 +- tests/QS/regtest-gpw-8/TEST_FILES | 14 ++--- tests/QS/regtest-gw/TEST_FILES | 4 +- tests/QS/regtest-hfx-periodic/TEST_FILES | 16 +++--- tests/QS/regtest-hfx-stress/TEST_FILES | 6 +-- tests/QS/regtest-hfx-wfn-fitting/TEST_FILES | 4 +- tests/QS/regtest-hfx/TEST_FILES | 12 ++--- tests/QS/regtest-hirshfeld/TEST_FILES | 36 ++++++------- tests/QS/regtest-hole-funct/TEST_FILES | 6 +-- tests/QS/regtest-hybrid-1/TEST_FILES | 8 +-- tests/QS/regtest-hybrid-2/TEST_FILES | 8 +-- tests/QS/regtest-hybrid-3/TEST_FILES | 14 ++--- tests/QS/regtest-hybrid-4/TEST_FILES | 8 +-- tests/QS/regtest-kg/TEST_FILES | 2 +- tests/QS/regtest-kp-1/TEST_FILES | 12 ++--- tests/QS/regtest-libxc/TEST_FILES | 10 ++-- tests/QS/regtest-linearscaling/TEST_FILES | 2 +- tests/QS/regtest-lrigpw/TEST_FILES | 10 ++-- tests/QS/regtest-lsroks/TEST_FILES | 2 +- tests/QS/regtest-md-extrap/TEST_FILES | 20 +++---- tests/QS/regtest-md-lgvregion/TEST_FILES | 8 +-- tests/QS/regtest-meta/TEST_FILES | 2 +- tests/QS/regtest-mp2-1/TEST_FILES | 4 +- tests/QS/regtest-mp2-2/TEST_FILES | 4 +- tests/QS/regtest-mp2-3/TEST_FILES | 2 +- tests/QS/regtest-mp2-4/TEST_FILES | 4 +- tests/QS/regtest-mp2-grad/TEST_FILES | 4 +- tests/QS/regtest-mp2-stress/TEST_FILES | 2 +- tests/QS/regtest-nmr-2/TEST_FILES | 2 +- tests/QS/regtest-nmr-3/TEST_FILES | 4 +- tests/QS/regtest-nmr-4/TEST_FILES | 10 ++-- tests/QS/regtest-nmr-5/TEST_FILES | 12 ++--- tests/QS/regtest-nmr-6/TEST_FILES | 12 ++--- tests/QS/regtest-nmr-uks-1/TEST_FILES | 22 ++++---- tests/QS/regtest-nonortho/TEST_FILES | 6 +-- tests/QS/regtest-ot-1/TEST_FILES | 38 ++++++------- tests/QS/regtest-ot-2/TEST_FILES | 38 ++++++------- tests/QS/regtest-ot-refine-2/TEST_FILES | 26 ++++----- tests/QS/regtest-ot-refine-3/TEST_FILES | 16 +++--- tests/QS/regtest-ot-refine/TEST_FILES | 8 +-- tests/QS/regtest-ot/TEST_FILES | 26 ++++----- tests/QS/regtest-p-efield/TEST_FILES | 2 +- tests/QS/regtest-pexsi/TEST_FILES | 8 +-- tests/QS/regtest-plus_u/TEST_FILES | 24 ++++----- tests/QS/regtest-polar/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-1-1/TEST_FILES | 6 +-- tests/QS/regtest-ps-implicit-1-2/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-1-3/TEST_FILES | 8 +-- tests/QS/regtest-ps-implicit-2-2/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-2-3/TEST_FILES | 2 +- tests/QS/regtest-rel/TEST_FILES | 8 +-- tests/QS/regtest-ri-laplace-mp2/TEST_FILES | 2 +- tests/QS/regtest-ri-mp2/TEST_FILES | 8 +-- tests/QS/regtest-ri-rpa/TEST_FILES | 12 ++--- tests/QS/regtest-rma/TEST_FILES | 6 +-- tests/QS/regtest-rtp-1/TEST_FILES | 4 +- tests/QS/regtest-rtp-2/TEST_FILES | 2 +- tests/QS/regtest-rtp-3/TEST_FILES | 2 +- tests/QS/regtest-slab/TEST_FILES | 10 ++-- tests/QS/regtest-sparsity/TEST_FILES | 8 +-- tests/QS/regtest-spin-spin-1/TEST_FILES | 4 +- tests/QS/regtest-tddfpt/TEST_FILES | 8 +-- tests/QS/regtest-xc/TEST_FILES | 6 +-- tests/SCPTB/regtest-1/TEST_FILES | 4 +- tests/SE/regtest-2/TEST_FILES | 22 ++++---- tests/SE/regtest-3-2/TEST_FILES | 12 ++--- tests/SE/regtest-3-3/TEST_FILES | 8 +-- tests/SE/regtest-3-4/TEST_FILES | 8 +-- tests/SE/regtest-4/TEST_FILES | 16 +++--- tests/SE/regtest/TEST_FILES | 18 +++---- tests/SWARM/regtest-glbopt-1/TEST_FILES | 6 +-- tests/TAMC/regtest/TEST_FILES | 2 +- tests/TMC/regtest/TEST_FILES | 22 ++++---- tests/TMC/regtest_ana_post_proc/TEST_FILES | 2 +- tests/optimize_input/regtest-1/TEST_FILES | 4 +- 146 files changed, 742 insertions(+), 742 deletions(-) diff --git a/tests/ATOM/regtest-2/TEST_FILES b/tests/ATOM/regtest-2/TEST_FILES index 349f7c1a22..89cd064dbc 100644 --- a/tests/ATOM/regtest-2/TEST_FILES +++ b/tests/ATOM/regtest-2/TEST_FILES @@ -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 diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES index 517434b756..d0220d9e08 100644 --- a/tests/ATOM/regtest-pseudo/TEST_FILES +++ b/tests/ATOM/regtest-pseudo/TEST_FILES @@ -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 diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES index a51f716bb3..ce27dd7e39 100644 --- a/tests/DFTB/regtest-nonscc/TEST_FILES +++ b/tests/DFTB/regtest-nonscc/TEST_FILES @@ -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 diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index bf989216cd..fde413ec7c 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-1-1/TEST_FILES b/tests/Fist/regtest-1-1/TEST_FILES index 7ffa899586..1219c537f1 100644 --- a/tests/Fist/regtest-1-1/TEST_FILES +++ b/tests/Fist/regtest-1-1/TEST_FILES @@ -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 # diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES index 953b026bb5..5508be758d 100644 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ b/tests/Fist/regtest-1-2/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-1-3/TEST_FILES b/tests/Fist/regtest-1-3/TEST_FILES index e0662c6450..37dd7a3990 100644 --- a/tests/Fist/regtest-1-3/TEST_FILES +++ b/tests/Fist/regtest-1-3/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-1-4/TEST_FILES b/tests/Fist/regtest-1-4/TEST_FILES index 1503154619..bf3eb82af2 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES index 25472fac1f..e8ab0c3085 100644 --- a/tests/Fist/regtest-10/TEST_FILES +++ b/tests/Fist/regtest-10/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES index 64312eb205..e13b817384 100644 --- a/tests/Fist/regtest-12/TEST_FILES +++ b/tests/Fist/regtest-12/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-15/TEST_FILES b/tests/Fist/regtest-15/TEST_FILES index 89b8109b0a..fd7e2c7b63 100644 --- a/tests/Fist/regtest-15/TEST_FILES +++ b/tests/Fist/regtest-15/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES index 9c955a0679..1de71e7f7e 100644 --- a/tests/Fist/regtest-2/TEST_FILES +++ b/tests/Fist/regtest-2/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-3/TEST_FILES b/tests/Fist/regtest-3/TEST_FILES index 8b20cd22ba..160a350e54 100644 --- a/tests/Fist/regtest-3/TEST_FILES +++ b/tests/Fist/regtest-3/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index ab3d166e20..d5e2f940d3 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-5/TEST_FILES b/tests/Fist/regtest-5/TEST_FILES index a2280dcf5b..05dd3f0c61 100644 --- a/tests/Fist/regtest-5/TEST_FILES +++ b/tests/Fist/regtest-5/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES index e74901064f..7d5e41c999 100644 --- a/tests/Fist/regtest-6/TEST_FILES +++ b/tests/Fist/regtest-6/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-7-1/TEST_FILES b/tests/Fist/regtest-7-1/TEST_FILES index c32510078e..7ccc3afcdf 100644 --- a/tests/Fist/regtest-7-1/TEST_FILES +++ b/tests/Fist/regtest-7-1/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES index 12526fa930..8e25bb8cee 100644 --- a/tests/Fist/regtest-7-2/TEST_FILES +++ b/tests/Fist/regtest-7-2/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-8/TEST_FILES b/tests/Fist/regtest-8/TEST_FILES index 60036cd09b..776b4c0a7f 100644 --- a/tests/Fist/regtest-8/TEST_FILES +++ b/tests/Fist/regtest-8/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-excl-R/TEST_FILES b/tests/Fist/regtest-excl-R/TEST_FILES index c1ffa20b4d..1441df7d97 100644 --- a/tests/Fist/regtest-excl-R/TEST_FILES +++ b/tests/Fist/regtest-excl-R/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-opt/TEST_FILES b/tests/Fist/regtest-opt/TEST_FILES index fa51f31c41..1bb91034fc 100644 --- a/tests/Fist/regtest-opt/TEST_FILES +++ b/tests/Fist/regtest-opt/TEST_FILES @@ -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 diff --git a/tests/Fist/regtest-pol/TEST_FILES b/tests/Fist/regtest-pol/TEST_FILES index 0645d56ca4..79ed051a62 100644 --- a/tests/Fist/regtest-pol/TEST_FILES +++ b/tests/Fist/regtest-pol/TEST_FILES @@ -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 diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index 230b65437d..06548e479e 100644 --- a/tests/NEB/regtest-1/TEST_FILES +++ b/tests/NEB/regtest-1/TEST_FILES @@ -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 diff --git a/tests/NEB/regtest-2/TEST_FILES b/tests/NEB/regtest-2/TEST_FILES index 21a1c9e378..cd7aa01505 100644 --- a/tests/NEB/regtest-2/TEST_FILES +++ b/tests/NEB/regtest-2/TEST_FILES @@ -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 diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES index aac49ef970..50f1fb7be6 100644 --- a/tests/NEB/regtest-3/TEST_FILES +++ b/tests/NEB/regtest-3/TEST_FILES @@ -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 diff --git a/tests/NEB/regtest-4/TEST_FILES b/tests/NEB/regtest-4/TEST_FILES index 9f84cde60f..1f9416a373 100644 --- a/tests/NEB/regtest-4/TEST_FILES +++ b/tests/NEB/regtest-4/TEST_FILES @@ -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 diff --git a/tests/Pimd/TEST_FILES b/tests/Pimd/TEST_FILES index c5d221f07f..53a7d6d551 100644 --- a/tests/Pimd/TEST_FILES +++ b/tests/Pimd/TEST_FILES @@ -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 diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES b/tests/QMMM/DFTB/regtest/TEST_FILES index 18321ac57e..9d4c333db1 100644 --- a/tests/QMMM/DFTB/regtest/TEST_FILES +++ b/tests/QMMM/DFTB/regtest/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index eec4c7bd77..7b827e9a31 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES index 3c1eb730be..f945eb300d 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 8972483bdd..42c82fb58b 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index dd81de3688..3b57e07271 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index 7560bbb37a..e24cb0017a 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index 37118f2577..200193e5c1 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES @@ -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 diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index ad30a0b306..3959e4f5bd 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ b/tests/QMMM/QS/regtest-image/TEST_FILES @@ -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 diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES index 9e7661591d..346f588771 100644 --- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES +++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES @@ -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 diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES b/tests/QMMM/SE/regtest_2/TEST_FILES index defb198413..95b860abb3 100644 --- a/tests/QMMM/SE/regtest_2/TEST_FILES +++ b/tests/QMMM/SE/regtest_2/TEST_FILES @@ -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 diff --git a/tests/QS/TEST_FILES b/tests/QS/TEST_FILES index 59208dc00b..31ce80354e 100644 --- a/tests/QS/TEST_FILES +++ b/tests/QS/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index 789f241a2a..e8647c24bb 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ b/tests/QS/regtest-admm-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index 0305ba7f6a..c219940c24 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ b/tests/QS/regtest-admm-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES index a8e9a0896c..1852993e5a 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES +++ b/tests/QS/regtest-admm-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index 156bbd5ff0..b56649774e 100644 --- a/tests/QS/regtest-admm-4/TEST_FILES +++ b/tests/QS/regtest-admm-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-dm/TEST_FILES b/tests/QS/regtest-admm-dm/TEST_FILES index 1cd1abb013..8ba8e80f12 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES +++ b/tests/QS/regtest-admm-dm/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-admm-qps/TEST_FILES b/tests/QS/regtest-admm-qps/TEST_FILES index 8b8e6d55d2..650f66d0b0 100644 --- a/tests/QS/regtest-admm-qps/TEST_FILES +++ b/tests/QS/regtest-admm-qps/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index aca33a60e3..88266993eb 100644 --- a/tests/QS/regtest-almo-1/TEST_FILES +++ b/tests/QS/regtest-almo-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index 61864a8d4e..e85b5e11ac 100644 --- a/tests/QS/regtest-almo-2/TEST_FILES +++ b/tests/QS/regtest-almo-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES index 284d7a8b70..3ed6643ad0 100644 --- a/tests/QS/regtest-bs/TEST_FILES +++ b/tests/QS/regtest-bs/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-chi-1/TEST_FILES b/tests/QS/regtest-chi-1/TEST_FILES index fb01498ea4..dc89ac49e9 100644 --- a/tests/QS/regtest-chi-1/TEST_FILES +++ b/tests/QS/regtest-chi-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES index 266383835a..2e2ae5aa7f 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES index 9822741969..508b465d11 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index a21d1bb130..cb0799a879 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES index 704766a4d8..d533eb3c7f 100644 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index e6050f44b0..acbeec3ec9 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-double-hybrid-1/TEST_FILES b/tests/QS/regtest-double-hybrid-1/TEST_FILES index 85934958f3..c23a5e3352 100644 --- a/tests/QS/regtest-double-hybrid-1/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-double-hybrid-2/TEST_FILES b/tests/QS/regtest-double-hybrid-2/TEST_FILES index 7bc9f261d3..7b804ea723 100644 --- a/tests/QS/regtest-double-hybrid-2/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES b/tests/QS/regtest-double-hybrid-3/TEST_FILES index 04ac927c22..3308ce9e5b 100644 --- a/tests/QS/regtest-double-hybrid-3/TEST_FILES +++ b/tests/QS/regtest-double-hybrid-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES index 62141513e7..cc2592efa4 100644 --- a/tests/QS/regtest-gapw-1/TEST_FILES +++ b/tests/QS/regtest-gapw-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index 6b865a4fa9..d23012ef12 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw-3/TEST_FILES b/tests/QS/regtest-gapw-3/TEST_FILES index 236e9feae5..bb018166af 100644 --- a/tests/QS/regtest-gapw-3/TEST_FILES +++ b/tests/QS/regtest-gapw-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index 9a1fad81d4..5fac1a1b28 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 7b2105e8ce..cdb6f3db3c 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES index 491940773c..65faeaf7f9 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES b/tests/QS/regtest-gpw-2-1/TEST_FILES index 320d515dbf..ef6ffb8a44 100644 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-2-2/TEST_FILES b/tests/QS/regtest-gpw-2-2/TEST_FILES index 3a4d7e7118..bf02ab94e2 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES index 0d0252f76f..720c0f4b70 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index cce65adc6c..7e10969e90 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index 058fb2241d..a9242f41cc 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES index 8723ab9e0d..1f00be8635 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ b/tests/QS/regtest-gpw-5/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-6-2/TEST_FILES b/tests/QS/regtest-gpw-6-2/TEST_FILES index 065ea92bc8..1ffd8928f6 100644 --- a/tests/QS/regtest-gpw-6-2/TEST_FILES +++ b/tests/QS/regtest-gpw-6-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES index e0e60c55c6..1ce28f452b 100644 --- a/tests/QS/regtest-gpw-6-3/TEST_FILES +++ b/tests/QS/regtest-gpw-6-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index d150abcef0..1088553fd5 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-7/TEST_FILES b/tests/QS/regtest-gpw-7/TEST_FILES index c2df4c3a2d..c19066dec7 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ b/tests/QS/regtest-gpw-7/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index 4790aeced8..491bfc6e88 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-gw/TEST_FILES b/tests/QS/regtest-gw/TEST_FILES index 8c42367ac0..47593c2671 100644 --- a/tests/QS/regtest-gw/TEST_FILES +++ b/tests/QS/regtest-gw/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES b/tests/QS/regtest-hfx-periodic/TEST_FILES index b51b87e258..6805829f40 100644 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hfx-stress/TEST_FILES b/tests/QS/regtest-hfx-stress/TEST_FILES index 5693f74b9b..ffaf9ecace 100644 --- a/tests/QS/regtest-hfx-stress/TEST_FILES +++ b/tests/QS/regtest-hfx-stress/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index 69cfaef943..831e7858ab 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hfx/TEST_FILES b/tests/QS/regtest-hfx/TEST_FILES index 7c92d18a47..13158fb979 100644 --- a/tests/QS/regtest-hfx/TEST_FILES +++ b/tests/QS/regtest-hfx/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hirshfeld/TEST_FILES b/tests/QS/regtest-hirshfeld/TEST_FILES index 5a94aaff0f..203fc52892 100644 --- a/tests/QS/regtest-hirshfeld/TEST_FILES +++ b/tests/QS/regtest-hirshfeld/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES index 44530f2c5e..3c89fad70a 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES +++ b/tests/QS/regtest-hole-funct/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hybrid-1/TEST_FILES b/tests/QS/regtest-hybrid-1/TEST_FILES index b9cb8dcf9d..89e03200fa 100644 --- a/tests/QS/regtest-hybrid-1/TEST_FILES +++ b/tests/QS/regtest-hybrid-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES b/tests/QS/regtest-hybrid-2/TEST_FILES index 56cb8caa4e..6dcc62632e 100644 --- a/tests/QS/regtest-hybrid-2/TEST_FILES +++ b/tests/QS/regtest-hybrid-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hybrid-3/TEST_FILES b/tests/QS/regtest-hybrid-3/TEST_FILES index 842f42d10c..2f7b373f7c 100644 --- a/tests/QS/regtest-hybrid-3/TEST_FILES +++ b/tests/QS/regtest-hybrid-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-hybrid-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index 17bbdcc751..e046dc3171 100644 --- a/tests/QS/regtest-hybrid-4/TEST_FILES +++ b/tests/QS/regtest-hybrid-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-kg/TEST_FILES b/tests/QS/regtest-kg/TEST_FILES index 85a9821023..86e86afc44 100644 --- a/tests/QS/regtest-kg/TEST_FILES +++ b/tests/QS/regtest-kg/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-kp-1/TEST_FILES b/tests/QS/regtest-kp-1/TEST_FILES index 1ff62d0882..a9f5db9a13 100644 --- a/tests/QS/regtest-kp-1/TEST_FILES +++ b/tests/QS/regtest-kp-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES index c47a6b9c06..123afd0429 100644 --- a/tests/QS/regtest-libxc/TEST_FILES +++ b/tests/QS/regtest-libxc/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index 38dd8327cb..74377adfb3 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ b/tests/QS/regtest-linearscaling/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index 2dde440fa8..b867b007a8 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-lsroks/TEST_FILES b/tests/QS/regtest-lsroks/TEST_FILES index fb6f31edec..356e7ae781 100644 --- a/tests/QS/regtest-lsroks/TEST_FILES +++ b/tests/QS/regtest-lsroks/TEST_FILES @@ -1 +1 @@ -O2.inp 1 2e-13 +O2.inp 1 2e-13 -31.43642997805777 diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES index b16264ed11..eecc7bfc59 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-md-lgvregion/TEST_FILES b/tests/QS/regtest-md-lgvregion/TEST_FILES index 24a1e03360..33f59aa70e 100644 --- a/tests/QS/regtest-md-lgvregion/TEST_FILES +++ b/tests/QS/regtest-md-lgvregion/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-meta/TEST_FILES b/tests/QS/regtest-meta/TEST_FILES index d9d268ffe6..d06b9b8412 100644 --- a/tests/QS/regtest-meta/TEST_FILES +++ b/tests/QS/regtest-meta/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-1/TEST_FILES b/tests/QS/regtest-mp2-1/TEST_FILES index 5fbda8d0b8..3a7e593576 100644 --- a/tests/QS/regtest-mp2-1/TEST_FILES +++ b/tests/QS/regtest-mp2-1/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES index 282e42fcba..3cea52cdc4 100644 --- a/tests/QS/regtest-mp2-2/TEST_FILES +++ b/tests/QS/regtest-mp2-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES index 19c38bc3fc..228863fbdb 100644 --- a/tests/QS/regtest-mp2-3/TEST_FILES +++ b/tests/QS/regtest-mp2-3/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-4/TEST_FILES b/tests/QS/regtest-mp2-4/TEST_FILES index eb498955a7..b0ba88c079 100644 --- a/tests/QS/regtest-mp2-4/TEST_FILES +++ b/tests/QS/regtest-mp2-4/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index 5200bcb7d5..e7de546dfb 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES index 69b74640a5..501f165800 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-nmr-2/TEST_FILES b/tests/QS/regtest-nmr-2/TEST_FILES index 11c7f45944..80aae70ec5 100644 --- a/tests/QS/regtest-nmr-2/TEST_FILES +++ b/tests/QS/regtest-nmr-2/TEST_FILES @@ -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 diff --git a/tests/QS/regtest-nmr-3/TEST_FILES b/tests/QS/regtest-nmr-3/TEST_FILES index 4dc1d2ca29..db821dc5b7 100644 --- a/tests/QS/regtest-nmr-3/TEST_FILES +++ b/tests/QS/regtest-nmr-3/TEST_FILES @@ -3,6 +3,6 @@ # 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 -ch2o-nmr-nics-1.inp 15 4e-05 +ch2o-nmr-nics-1.inp 15 4e-05 1896.4400000000001 h2o-nmr-nics-1.inp 15 1.0E-14 0.624978E+02 -no-gapw-nics.inp 15 1e-03 +no-gapw-nics.inp 15 1e-03 16514.400000000001 diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES index 7cda730956..79660f5258 100644 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ b/tests/QS/regtest-nmr-4/TEST_FILES @@ -4,15 +4,15 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest he-gapw-1.inp 14 1.0E-14 0.100307E+03 -h2o-gapw-1.inp 14 1e-04 +h2o-gapw-1.inp 14 1e-04 458.21300000000002 ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 -o2-gapw-uks-1.inp 14 6e-04 +o2-gapw-uks-1.inp 14 6e-04 754.42700000000002 he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 -c2h2_list-1.inp 14 2e-04 +c2h2_list-1.inp 14 2e-04 287.94999999999999 no_list-1.inp 14 1e-02 h2o-no2-selected-states-1.inp 14 h2o-no2-selected-states-2.inp 14 -w2_3-selected-states-1.inp 14 4e-05 +w2_3-selected-states-1.inp 14 4e-05 364.09399999999999 w2_3-selected-states-2.inp 14 1.0E-14 0.169809E+04 ch4-gapw-restart-1.inp 14 1.0E-14 0.332896E+03 -o2-gapw-uks-restart-1.inp 14 5e-04 +o2-gapw-uks-restart-1.inp 14 5e-04 754.48400000000004 diff --git a/tests/QS/regtest-nmr-5/TEST_FILES b/tests/QS/regtest-nmr-5/TEST_FILES index ed7e294b8f..c455643825 100644 --- a/tests/QS/regtest-nmr-5/TEST_FILES +++ b/tests/QS/regtest-nmr-5/TEST_FILES @@ -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 -h2o-gapw-1.inp 14 1e-04 -h2o-gapw-3.inp 14 5e-04 -h2o-gapw-4.inp 14 1e-04 -o2-gapw-uks-1.inp 14 3E-04 -o2-gapw-uks-3.inp 14 2e-04 -o2-gapw-uks-4.inp 14 9e-03 +h2o-gapw-1.inp 14 1e-04 458.21300000000002 +h2o-gapw-3.inp 14 5e-04 68.856399999999994 +h2o-gapw-4.inp 14 1e-04 427.74799999999999 +o2-gapw-uks-1.inp 14 3E-04 754.42700000000002 +o2-gapw-uks-3.inp 14 2e-04 1068.3199999999999 +o2-gapw-uks-4.inp 14 9e-03 766.18899999999996 diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES index 038ef5938c..46ff3db748 100644 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ b/tests/QS/regtest-nmr-6/TEST_FILES @@ -12,16 +12,16 @@ no-gapw-1.inp 14 8e-03 no-gapw-2.inp 14 2e-05 no-gapw-3.inp 14 2e-04 no-gapw-4.inp 14 3e-02 -no-gapw-5.inp 14 1e-03 +no-gapw-5.inp 14 1e-03 16357.4 ch4-gapw-1-distributed.inp 14 1.0E-14 0.332896E+03 ch4-gapw-1-replicated.inp 14 1.0E-14 0.332896E+03 no-gapw-1-distributed.inp 14 8e-03 no-gapw-1-replicated.inp 14 8e-03 -w2_qmmm-1.inp 14 2e-04 -w2_qmmm-2.inp 14 7e-05 -w2_qmmm-3.inp 14 8e-05 +w2_qmmm-1.inp 14 2e-04 229.358 +w2_qmmm-2.inp 14 7e-05 230.05799999999999 +w2_qmmm-3.inp 14 8e-05 230.13999999999999 ch4-gapw-gpw-1.inp 14 1.0E-14 0.163314E+03 no-gapw-gpw-1.inp 14 1e-04 h2-gapw-1.inp 14 1.0E-14 0.236339E+02 -ch3m-gapw-1.inp 14 6e-04 -ch3p-gapw-1.inp 14 2e-04 +ch3m-gapw-1.inp 14 6e-04 424.976 +ch3p-gapw-1.inp 14 2e-04 692.08399999999995 diff --git a/tests/QS/regtest-nmr-uks-1/TEST_FILES b/tests/QS/regtest-nmr-uks-1/TEST_FILES index f9bd19fd7a..763003bc6b 100644 --- a/tests/QS/regtest-nmr-uks-1/TEST_FILES +++ b/tests/QS/regtest-nmr-uks-1/TEST_FILES @@ -4,14 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest O2-UKS-NMR-1.inp 14 6e-04 -O2-UKS-NMR-2.inp 14 4e-04 -O2-UKS-NMR-3.inp 14 3e-04 -O2-UKS-NMR-4.inp 14 1e-03 -O2-UKS-NMR-5.inp 14 6e-04 -O2-UKS-NMR-6.inp 14 4e-04 -O2-UKS-NMR-7.inp 14 8e-04 -O2-UKS-NMR-8.inp 14 4e-04 -O2-UKS-NMR-9.inp 14 1e-04 -O2-UKS-NMR-10.inp 14 8e-04 -O2-UKS-NMR-11.inp 14 4e-04 -O2-UKS-NMR-12.inp 14 2e-03 +O2-UKS-NMR-2.inp 14 4e-04 681.84900000000005 +O2-UKS-NMR-3.inp 14 3e-04 681.173 +O2-UKS-NMR-4.inp 14 1e-03 714.20500000000004 +O2-UKS-NMR-5.inp 14 6e-04 681.84799999999996 +O2-UKS-NMR-6.inp 14 4e-04 681.84799999999996 +O2-UKS-NMR-7.inp 14 8e-04 681.23099999999999 +O2-UKS-NMR-8.inp 14 4e-04 681.81100000000004 +O2-UKS-NMR-9.inp 14 1e-04 681.173 +O2-UKS-NMR-10.inp 14 8e-04 681.23099999999999 +O2-UKS-NMR-11.inp 14 4e-04 681.82000000000005 +O2-UKS-NMR-12.inp 14 2e-03 681.00999999999999 diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES index 78f5605150..70ac5c6000 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ b/tests/QS/regtest-nonortho/TEST_FILES @@ -1,6 +1,6 @@ -graphite.inp 2 2e-09 -graphite2.inp 2 3e-09 -graphite3.inp 2 2e-09 +graphite.inp 2 2e-09 -19.281478440200001 +graphite2.inp 2 3e-09 -19.270009867700001 +graphite3.inp 2 2e-09 -19.281478440299999 graphite-stm.inp 0 graphite-lumo.inp 30 1.0E-14 -15.517030 graph_b111.inp 31 1.0E-14 2.15955385E+01 diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index ea33d8854e..db92426f33 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -3,53 +3,53 @@ # 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.inp 1 +H2O.inp 1 1.0E-14 -17.139931645492631 #restart H2O-OT-1.inp 1 4e-13 -17.13993288492818 #restart H2O-OT-2.inp 1 7e-14 -17.13993271168255 #restart -H2O-OT-3.inp 1 +H2O-OT-3.inp 1 1.0E-14 -17.140105652826129 #restart H2O-OT-4.inp 1 1e-13 -17.13983663781175 # restart, state selective H2O-OT-5.inp 1 5e-14 -17.14028119979584 # LSD -H2-1.inp 1 4e-13 -H2-2.inp 1 8e-13 -H2-3.inp 1 6e-13 +H2-1.inp 1 4e-13 -0.81434928939885998 +H2-2.inp 1 8e-13 -0.80551808334119002 +H2-3.inp 1 6e-13 -0.81893458480536996 # more complete OT testing Ar-14.inp 1 4e-13 -20.95260104206562 -Ar-15.inp 1 3e-13 +Ar-15.inp 1 3e-13 -20.949153287444471 Ar-16.inp 1 4e-13 -20.95260104206562 Ar-17.inp 1 4e-13 -20.94915310647679 Ar-18.inp 1 4e-13 -20.95260104206562 -Ar-19.inp 1 4e-13 +Ar-19.inp 1 4e-13 -20.949153294889189 Ar-20.inp 1 4e-13 -20.95260104206562 -Ar-21.inp 1 3e-13 +Ar-21.inp 1 3e-13 -20.949153295811559 # OT and occuation -H2O-7.inp 1 -H2O-8.inp 1 2e-07 -H2O-9.inp 1 3e-09 -H2O-10.inp 1 2e-10 +H2O-7.inp 1 1.0E-14 -16.611319626093149 +H2O-8.inp 1 2e-07 -16.810982640293279 +H2O-9.inp 1 3e-09 -16.811010284996321 +H2O-10.inp 1 2e-10 -16.811011547670141 # OT ASPC -H2O-OT-ASPC-1.inp 1 4e-14 -H2O-OT-ASPC-2.inp 1 3e-14 -H2O-OT-ASPC-3.inp 1 2e-14 -H2O-OT-ASPC-4.inp 1 3e-14 +H2O-OT-ASPC-1.inp 1 4e-14 -17.139932947723182 +H2O-OT-ASPC-2.inp 1 3e-14 -17.139941910069489 +H2O-OT-ASPC-3.inp 1 2e-14 -17.139941991883049 +H2O-OT-ASPC-4.inp 1 3e-14 -17.13994198373085 H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757226 -H2O-OT-ASPC-6.inp 1 5e-14 +H2O-OT-ASPC-6.inp 1 5e-14 -17.13941008471566 # Input driven basis set and potential H2O-bs_input.inp 1 4e-14 -17.13993294311388 # Mode selectiv vibrational analysis and intensities H2O-VIB-MS-INT-1.inp 21 1.0E-14 0.009948 H2O-VIB-MS-INT-2.inp 21 1.0E-14 0.009948 vib-mixed.inp 8 1e-14 2160.676220 -dip-mixed.inp 11 2e-14 +dip-mixed.inp 11 2e-14 -17.24850633393466 vib-int-mixed.inp 8 #broyden H2O-broyden-1.inp 1 3e-14 -17.16150835997220 -H2O-broyden-2.inp 1 2e-05 +H2O-broyden-2.inp 1 2e-05 -17.160495479573299 #inverse_update_preconditioner solve H2O-inverse_up.inp 1 1.0E-14 -17.14017488354676 #magnetic dipole moment diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index 1b8a53d516..ab0986387b 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -4,47 +4,47 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # some tests of restricted -N3-1.inp 1 1e-13 -N3-2.inp 1 4e-12 +N3-1.inp 1 1e-13 -29.598211921644399 +N3-2.inp 1 4e-12 -29.659321253359352 # some tests of SIC needs restarting from N3-1 for stability # teo: no need anymore due to the new way of handling the restart # file. it's not overwritten anymore.. -N3-3.inp 1 3e-10 -N3-4.inp 1 3e-11 -N3-5.inp 1 5e-11 -N3-6.inp 1 2e-10 -N3-7.inp 1 4e-11 -N3-8.inp 1 1e-11 -N3-9.inp 1 8e-07 -N3-10.inp 1 1E-12 +N3-3.inp 1 3e-10 -29.4910404064658 +N3-4.inp 1 3e-11 -29.213932667007061 +N3-5.inp 1 5e-11 -29.50636857199127 +N3-6.inp 1 2e-10 -29.471559007370779 +N3-7.inp 1 4e-11 -29.342459957275711 +N3-8.inp 1 1e-11 -27.49588871787245 +N3-9.inp 1 8e-07 -29.518552099878299 +N3-10.inp 1 1E-12 -29.76885495897163 # further sics -H2O-sic-ad-1.inp 1 6e-14 +H2O-sic-ad-1.inp 1 6e-14 -16.094793666360811 H2O-sic-ad-2.inp 1 4e-14 -16.19211475613548 # running H LSD -H-1.inp 1 1e-13 -H-2.inp 1 8e-14 +H-1.inp 1 1e-13 -0.4874782292714 +H-2.inp 1 8e-14 -0.48747588716604001 # elec_conf H2O-1.inp 1 5e-14 -15.42239208980648 # outer scf with FULL_ALL -H2O.inp 1 3e-13 +H2O.inp 1 3e-13 -17.161506371746711 # different parallel distributions H2O-dist-1.inp 1 1.0E-14 -34.28553811083832 H2O-dist-2.inp 1 1.0E-14 -34.28553811083832 H2O-dist-3.inp 1 1.0E-14 -34.28553811083832 H2O-dist-4.inp 1 1.0E-14 -34.28553811083832 -H2O-dist-8.inp 1 8e-14 +H2O-dist-8.inp 1 8e-14 -33.47012389900128 H2_trip.inp 1 2e-12 -0.71619563505473 C-sic-1.inp 1 5e-13 -5.25260233025760 C-sic-2.inp 1 1e-13 -5.28420619605309 # ot with fractional occupations -C_ot.inp 1 1e-13 +C_ot.inp 1 1e-13 -5.33746454516253 # use of the fermi distribution -C_fermi.inp 1 1e-13 -Al_fermi.inp 1 5e-14 +C_fermi.inp 1 1e-13 -5.34109284627944 +Al_fermi.inp 1 5e-14 -8.1729683875061294 # go through planned FFTs, but don't check results, they will depend on the selected plan H2O-plan-2.inp 0 H2O-plan-3.inp 0 #broyden minimization H2O-broy.inp 1 1.0E-14 -15.92280632374937 #BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 8e-14 +H2O-dist-17.inp 1 8e-14 -33.47012389900128 diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES index 86d50cd9da..4f98492219 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES @@ -3,26 +3,26 @@ # 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_ot_chol_1.inp 1 9e-14 +h2o_ot_chol_1.inp 1 9e-14 -17.095321247896301 h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256749313 -h2o_ot_lwdn_1.inp 1 1e-13 +h2o_ot_lwdn_1.inp 1 1e-13 -17.096072268637169 h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134553816 -o2_ot_chol_1.inp 1 6e-14 -o2_ot_chol_diis_1.inp 1 3e-14 +o2_ot_chol_1.inp 1 6e-14 -31.70785812281547 +o2_ot_chol_diis_1.inp 1 3e-14 -31.82229826012323 o2_ot_lwdn_1.inp 1 5e-14 -31.70373819150785 -o2_ot_lwdn_diis_1.inp 1 +o2_ot_lwdn_diis_1.inp 1 1.0E-14 -31.816214030680051 h2o_ot_precond_2.inp 1 1.0E-14 -15.99989407894976 h2o_ot_precond_3.inp 1 1.0E-14 -15.99989407894976 -h2o_ot_precond_5.inp 1 -h2o_ot_precond_6.inp 1 -h2o_ot_precond_7.inp 1 -h2o_ot_precond_8.inp 1 -h2o_ot_precond_10.inp 1 -h2o_ot_precond_11.inp 1 +h2o_ot_precond_5.inp 1 1.0E-14 -15.99918948158304 +h2o_ot_precond_6.inp 1 1.0E-14 -15.99918948158304 +h2o_ot_precond_7.inp 1 1.0E-14 -15.97103079410609 +h2o_ot_precond_8.inp 1 1.0E-14 -15.97103079410609 +h2o_ot_precond_10.inp 1 1.0E-14 -16.031481253819191 +h2o_ot_precond_11.inp 1 1.0E-14 -16.031481253819191 no_ot_precond_2.inp 1 1.0E-14 -24.42342773825242 no_ot_precond_3.inp 1 1.0E-14 -24.42342773825242 -no_ot_precond_5.inp 1 3e-14 -no_ot_precond_6.inp 1 3e-14 +no_ot_precond_5.inp 1 3e-14 -24.527858466033219 +no_ot_precond_6.inp 1 3e-14 -24.52785846603323 no_ot_precond_7.inp 1 1.0E-14 -24.50843741738434 no_ot_precond_8.inp 1 1.0E-14 -24.50843741738434 no_ot_precond_10.inp 1 1.0E-14 -24.51330398784121 diff --git a/tests/QS/regtest-ot-refine-3/TEST_FILES b/tests/QS/regtest-ot-refine-3/TEST_FILES index 15ff5565b9..22f26374ef 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES @@ -3,15 +3,15 @@ # 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_ot_lwdn_on_the_fly_l1.inp 1 5e-14 +h2o_ot_lwdn_on_the_fly_l1.inp 1 5e-14 -17.130457167285488 h2o_ot_poly_on_the_fly_l1.inp 1 6e-14 -17.13045716728550 o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 o2_ot_poly_on_the_fly_l1.inp 1 2e-13 -31.70815206588523 -h2o_ot_refine_3.inp 1 3e-14 -h2o_ot_refine_4.inp 1 2e-14 +h2o_ot_refine_3.inp 1 3e-14 -17.088846783643209 +h2o_ot_refine_4.inp 1 2e-14 -17.118572860209969 o2_ot_refine_3.inp 1 5e-13 -31.60858517009395 -o2_ot_refine_4.inp 1 4e-14 -h2o_ot_precond_1_mp.inp 1 3e-09 -h2o_ot_precond_2_mp.inp 1 1e-09 -h2o_ot_precond_3_mp.inp 1 3e-08 -h2o_ot_precond_4_mp.inp 1 8e-08 +o2_ot_refine_4.inp 1 4e-14 -31.58768163513356 +h2o_ot_precond_1_mp.inp 1 3e-09 -16.05766868932977 +h2o_ot_precond_2_mp.inp 1 1e-09 -16.06790077788683 +h2o_ot_precond_3_mp.inp 1 3e-08 -16.025599007304251 +h2o_ot_precond_4_mp.inp 1 8e-08 -15.857823378711929 diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES index f6240dd7a9..64ba4255d3 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES +++ b/tests/QS/regtest-ot-refine/TEST_FILES @@ -3,12 +3,12 @@ # 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_ot_refine_1.inp 1 1e-13 +h2o_ot_refine_1.inp 1 1e-13 -17.155558320980091 h2o_ot_refine_2.inp 1 2e-13 -17.09533899780471 h2o_ot_refine_diis_1.inp 1 7e-14 -17.16034284653870 h2o_ot_refine_diis_2.inp 1 3e-14 -17.13286786003731 -o2_ot_refine_1.inp 1 1e-13 -o2_ot_refine_2.inp 1 1e-13 -o2_ot_refine_diis_1.inp 1 8e-14 +o2_ot_refine_1.inp 1 1e-13 -31.503223302509841 +o2_ot_refine_2.inp 1 1e-13 -31.298672577998492 +o2_ot_refine_diis_1.inp 1 8e-14 -31.689759842272679 o2_ot_refine_diis_2.inp 1 5e-14 -31.26277229416462 ethylene_l1_loc.inp 13 1.0E-14 0.4063601636E+02 diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index 131aa93cda..25fbcd31a7 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -8,39 +8,39 @@ C2H4-init.inp 1 1.0E-14 -12.67942277363101 C2H4.inp 1 3e-14 -13.40449179388862 # test ddapc constraints He2_ddapc_constraint.inp 1 5e-13 -5.12409717641076 -He2_ddapc_constraint-2.inp 1 4e-05 -He2_ddapc_constraint-3.inp 1 2e-09 +He2_ddapc_constraint-2.inp 1 4e-05 -45.939163153444291 +He2_ddapc_constraint-3.inp 1 2e-09 -6.8373640812944796 # outer scf loop none He2_none.inp 1 3e-13 -5.14307655580282 -He2_none_full_all.inp 1 3e-13 +He2_none_full_all.inp 1 3e-13 -5.1463341944901098 He2_none_full_single.inp 1 3e-13 -5.14635296460525 -He2_none_full_inverse.inp 1 1e-09 +He2_none_full_inverse.inp 1 1e-09 -5.1463532149369504 He2_lumos.inp 0 # check that ot / geo / mo / pdos can be used together -H2O-geo-ot-evals.inp 1 3e-13 +H2O-geo-ot-evals.inp 1 3e-13 -16.79779944800471 H2O-geo-ot-mols.inp 1 1e-13 -33.56384376433835 H2O-geo-ot-pdos.inp 1 2e-13 -17.11010055734335 H2O-geo-pdos.inp 1 5e-14 -17.11090886162136 H2O-geo-pdos_comp.inp 1 3e-14 -17.11090886166302 H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 -17.11010055734335 H2O-geo-pdos_comp_list.inp 1 3e-14 -17.11090886166302 -H2O-geo-ot-lumo-all.inp 1 9e-14 +H2O-geo-ot-lumo-all.inp 1 9e-14 -17.089512167596329 # sic ddapc decoupled sic_ddapc_rt.inp 1 1E-11 -13.49756230145696 # introduce coeff -He2_ddapc_constraint-4.inp 1 2e-12 +He2_ddapc_constraint-4.inp 1 2e-12 -5.1130698445832703 #test constraint on becke wight population -H2-BECKE-MD.inp 1 3e-04 +H2-BECKE-MD.inp 1 3e-04 -1.2233386124261501 H2-diffBECKE-ET_coupling.inp 1 1e-13 -1.24257949981589 # just energy with sic sic_energy.inp 1 1.0E-14 -16.68885651999939 # elf C2H4-elf.inp 1 1.0E-14 -13.40989428665456 # analytic poisson solver -He_a_xyz.inp 1 9e-14 +He_a_xyz.inp 1 9e-14 -2.7989297163646398 He_a_xz.inp 1 1e-13 -2.79892418663782 -He_a_yz.inp 1 1e-13 +He_a_yz.inp 1 1e-13 -2.7989241866378198 He_a_xy.inp 1 1e-13 -2.79892418663782 -He_a_x.inp 1 2e-14 -He_a_y.inp 1 4e-14 -He_a_z.inp 1 4e-14 +He_a_x.inp 1 2e-14 -2.7989309148271801 +He_a_y.inp 1 4e-14 -2.7989309148271801 +He_a_z.inp 1 4e-14 -2.7989309148271801 diff --git a/tests/QS/regtest-p-efield/TEST_FILES b/tests/QS/regtest-p-efield/TEST_FILES index d80648720e..0ff6749ad4 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES +++ b/tests/QS/regtest-p-efield/TEST_FILES @@ -6,7 +6,7 @@ # test mulliken constraints H2O-field-gopt.inp 1 3e-11 -16.82100458173946 H2O-field-gopt-lsd.inp 1 4e-12 -16.84348525871141 -H2O-field.inp 1 4e-13 +H2O-field.inp 1 4e-13 -15.903202290223209 H2O-field-lsd.inp 1 4e-14 -15.92915010160095 HF-field.inp 1 1e-12 -24.70767796237102 HF-field-gopt.inp 1 1e-12 -24.70292863028889 diff --git a/tests/QS/regtest-pexsi/TEST_FILES b/tests/QS/regtest-pexsi/TEST_FILES index d4b8c525b4..439b128d48 100644 --- a/tests/QS/regtest-pexsi/TEST_FILES +++ b/tests/QS/regtest-pexsi/TEST_FILES @@ -1,4 +1,4 @@ -test_pexsi_md.inp 11 2e-14 -test_pexsi.inp 11 3e-13 -test_entropic_pexsi.inp 11 6e-11 -rho_mixing_pexsi.inp 11 4e-14 +test_pexsi_md.inp 11 2e-14 -17.161720088711 +test_pexsi.inp 11 3e-13 -103.00629876406524 +test_entropic_pexsi.inp 11 6e-11 -31.161826985004726 +rho_mixing_pexsi.inp 11 4e-14 -43.839710136566339 diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES index 9e227cc6f5..9e5ed52b64 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ b/tests/QS/regtest-plus_u/TEST_FILES @@ -1,18 +1,18 @@ -H2O-rks-diag.inp 24 1E-11 -H2O-rks-otcg.inp 24 2e-07 +H2O-rks-diag.inp 24 1E-11 0.0081038813389099993 +H2O-rks-otcg.inp 24 2e-07 0.0081042461219499994 H2O-uks-diag.inp 24 3e-12 0.00708260994985 -H2O-uks-otcg.inp 24 1e-07 -H2O-rks-diag-mulliken.inp 24 2e-11 -H2O-rks-otcg-mulliken.inp 24 4e-08 +H2O-uks-otcg.inp 24 1e-07 0.0070825676291199997 +H2O-rks-diag-mulliken.inp 24 2e-11 0.040164611842749998 +H2O-rks-otcg-mulliken.inp 24 4e-08 0.040161615018089999 H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477284228 -H2O-uks-otcg-mulliken.inp 24 1e-08 +H2O-uks-otcg-mulliken.inp 24 1e-08 0.043408072784850003 H2O-rks-diag-lowdin.inp 24 1E-12 0.03063888608545 H2O-rks-otcg-lowdin.inp 24 1.0E-14 0.03063889566711 -H2O-uks-diag-lowdin.inp 24 0e+00 -H2O-uks-otcg-lowdin.inp 24 1e-08 +H2O-uks-diag-lowdin.inp 24 0e+00 0.032790918772759997 +H2O-uks-otcg-lowdin.inp 24 1e-08 0.032790998507939997 # U ramping -H2O-rks-u_ramping.inp 24 1e-06 -H2O-uks-u_ramping.inp 24 3e-07 +H2O-rks-u_ramping.inp 24 1e-06 0.040161578938120002 +H2O-uks-u_ramping.inp 24 3e-07 0.040166725912200003 # U ramping with reset -H2O-rks-u_ramping_reset.inp 24 1e-06 -H2O-uks-u_ramping_reset.inp 24 3e-07 +H2O-rks-u_ramping_reset.inp 24 1e-06 0.040160303621210001 +H2O-uks-u_ramping_reset.inp 24 3e-07 0.040165185327229999 diff --git a/tests/QS/regtest-polar/TEST_FILES b/tests/QS/regtest-polar/TEST_FILES index bb5f198c2f..a147e8471c 100644 --- a/tests/QS/regtest-polar/TEST_FILES +++ b/tests/QS/regtest-polar/TEST_FILES @@ -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 -h2o_LRraman.inp 60 2e-05 -h2o_LRraman_noort.inp 60 2e-05 +h2o_LRraman.inp 60 2e-05 0.00613 +h2o_LRraman_noort.inp 60 2e-05 0.023300000000000001 diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES index aca22440f7..5d24d800e5 100644 --- a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES @@ -1,5 +1,5 @@ # testing implicit (generalized) Poisson solver -Ar_periodic.inp 1 2e-9 +Ar_periodic.inp 1 2e-9 -21.074667254237461 Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.07466726265874 -Ar_mixed_cuboidal.inp 1 1e-12 -Ar_mixed_cylindrical.inp 1 1e-11 +Ar_mixed_cuboidal.inp 1 1e-12 -21.07467636726728 +Ar_mixed_cylindrical.inp 1 1e-11 -21.07467700846987 diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES index 55996fcee9..1862afef98 100644 --- a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES @@ -1,4 +1,4 @@ -Ar_mixed_periodic_planar.inp 1 1e-04 +Ar_mixed_periodic_planar.inp 1 1e-04 -21.11373232604598 Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.07466726296222 -Ar_mixed_periodic_cylindrical.inp 1 3e-12 +Ar_mixed_periodic_cylindrical.inp 1 3e-12 -21.07466821856406 Ar_neumann.inp 1 1e-12 -21.07467624808816 diff --git a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES index bf343e3328..0c687f3c6e 100644 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES @@ -1,4 +1,4 @@ -Ar_mixed_aa_planar.inp 1 1e-12 -Ar_mixed_planar.inp 1 5e-08 -Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -Ar_spatial_dep_dielec.inp 1 1e-12 +Ar_mixed_aa_planar.inp 1 1e-12 -21.07467703555778 +Ar_mixed_planar.inp 1 5e-08 -21.074660658195011 +Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -31.28641687498715 +Ar_spatial_dep_dielec.inp 1 1e-12 -33.088693607109207 diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES index d57532c411..3f0aa0a208 100644 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES @@ -1,3 +1,3 @@ H2O_mixed_periodic_aa_planar.inp 1 1e-12 -17.24511227432430 -H2O_mixed_periodic_planar.inp 1 2e-05 -H2O_spatial_rho_dep_dielec.inp 1 1e-12 +H2O_mixed_periodic_planar.inp 1 2e-05 -17.21678069950503 +H2O_spatial_rho_dep_dielec.inp 1 1e-12 -17.22446450192275 diff --git a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES index 1f22ea5ced..a8f8963f24 100644 --- a/tests/QS/regtest-ps-implicit-2-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-3/TEST_FILES @@ -1,2 +1,2 @@ -H2O_mixed_periodic_cuboidal.inp 1 1e-08 +H2O_mixed_periodic_cuboidal.inp 1 1e-08 -17.24511679430308 H2O_mixed_periodic_cylindrical.inp 1 1e-12 diff --git a/tests/QS/regtest-rel/TEST_FILES b/tests/QS/regtest-rel/TEST_FILES index 061129c616..058e689619 100644 --- a/tests/QS/regtest-rel/TEST_FILES +++ b/tests/QS/regtest-rel/TEST_FILES @@ -1,9 +1,9 @@ # 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-1.inp 1 3e-13 +h2o-1.inp 1 3e-13 -75.93975427735262 h2o-2.inp 1 1E-12 -75.93978939364264 -h2o-3.inp 1 7e-11 -h2o-4.inp 1 3e-11 +h2o-3.inp 1 7e-11 -75.944410994607594 +h2o-4.inp 1 3e-11 -75.959598087794959 h2o-5.inp 1 1E-10 -75.51398967168370 -Hg_rel.inp 1 5e-11 +Hg_rel.inp 1 5e-11 -19597.214499319343 diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index e9e13aa390..02e6637c1c 100644 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES @@ -1,2 +1,2 @@ RI_laplace_MP2_H2O.inp 11 8e-14 -17.006619055781790 -RI_laplace_MP2_CH3.inp 11 4e-14 +RI_laplace_MP2_CH3.inp 11 4e-14 -7.261684323125249 diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index f75551ed18..ece992ac33 100644 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-mp2/TEST_FILES @@ -1,5 +1,5 @@ RI_MP2_H2O.inp 11 1e-10 -17.056222251243558 -RI_MP2_CH3.inp 11 4e-14 -opt_basis_O_ext_init.inp 57 9e-06 -opt_basis_O_auto_gen.inp 57 1e-04 -opt_basis_O_num_func.inp 57 4e-05 +RI_MP2_CH3.inp 11 4e-14 -7.2850195288146731 +opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 +opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 +opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES index 21a6e7ee2c..b31d4dae90 100644 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ b/tests/QS/regtest-ri-rpa/TEST_FILES @@ -1,7 +1,7 @@ -RI_RPA_H2O.inp 11 1e-09 +RI_RPA_H2O.inp 11 1e-09 -17.16012453993439 RI_RPA_CH3.inp 11 1.0E-14 -7.416548172697896 -RI_RPA_H2O_SYRK.inp 11 7e-09 -RI_RPA_minimax_H_atom.inp 11 1e-08 -RI_RPA_H2O_minimax.inp 11 1e-08 -RI_RPA_H2O_PBE0.inp 11 1e-08 -RI_RPA_H2O_PBE0_ADMM1.inp 11 1e-08 +RI_RPA_H2O_SYRK.inp 11 7e-09 -17.160124539934376 +RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 +RI_RPA_H2O_minimax.inp 11 1e-08 -17.160123825539717 +RI_RPA_H2O_PBE0.inp 11 1e-08 -17.137291323423945 +RI_RPA_H2O_PBE0_ADMM1.inp 11 1e-08 -17.139647828522083 diff --git a/tests/QS/regtest-rma/TEST_FILES b/tests/QS/regtest-rma/TEST_FILES index ee1e1e0787..14ffb4aa19 100644 --- a/tests/QS/regtest-rma/TEST_FILES +++ b/tests/QS/regtest-rma/TEST_FILES @@ -1,5 +1,5 @@ H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187802183182 H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316 -H2-big-nimages.inp 11 2e-13 -H2-big-nimages_clusters.inp 11 2e-13 -H2-big-nimages_clusters_nofilter.inp 11 2e-13 +H2-big-nimages.inp 11 2e-13 -28.149134409271149 +H2-big-nimages_clusters.inp 11 2e-13 -28.149134409271152 +H2-big-nimages_clusters_nofilter.inp 11 2e-13 -28.149134409271152 diff --git a/tests/QS/regtest-rtp-1/TEST_FILES b/tests/QS/regtest-rtp-1/TEST_FILES index ba00366135..d32b0ad499 100644 --- a/tests/QS/regtest-rtp-1/TEST_FILES +++ b/tests/QS/regtest-rtp-1/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -H2plus-rtp.inp 1 4e-10 -H2plus-rtp-1.inp 1 4e-10 +H2plus-rtp.inp 1 4e-10 -0.52809706560000003 +H2plus-rtp-1.inp 1 4e-10 -0.52809706560000003 H2-rtp.inp 1 1.0E-14 -0.9022396835 H2-emd.inp 2 1.0E-14 -0.902240019418E+00 H2plus-emd-1.inp 2 1.0E-14 -0.650541653984E+00 diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES index 2defa1832f..c2f979be12 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ b/tests/QS/regtest-rtp-2/TEST_FILES @@ -10,4 +10,4 @@ H2-rtp_restart-1.inp 1 1.0E-14 -0.9022396836 H2-rtp-efield.inp 1 1.0E-14 -0.8296879654 H2-emd-efield.inp 2 4e-11 -0.894866854822E+00 H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835 -H2-emd_ETRS_ARNOLDI.inp 1 5e-11 +H2-emd_ETRS_ARNOLDI.inp 1 5e-11 -17.085427015 diff --git a/tests/QS/regtest-rtp-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES index 227a572685..acbb7f30d2 100644 --- a/tests/QS/regtest-rtp-3/TEST_FILES +++ b/tests/QS/regtest-rtp-3/TEST_FILES @@ -1,6 +1,6 @@ wfn_mix_0.inp 1 1.0E-14 -17.19408422718460 wfn_mix_1.inp 1 1E-11 -wfn_mix_2.inp 1 +wfn_mix_2.inp 1 1.0E-14 -17.194084227184611 wfn_mix_loc-0.inp 1 1.0E-14 -17.18852591875700 wfn_mix_loc-1.inp 1 1.0E-14 -16.8645988378 wfn_mix_loc_mark-0.inp 1 1.0E-14 -17.18852591875700 diff --git a/tests/QS/regtest-slab/TEST_FILES b/tests/QS/regtest-slab/TEST_FILES index 2088b50591..48b3681393 100644 --- a/tests/QS/regtest-slab/TEST_FILES +++ b/tests/QS/regtest-slab/TEST_FILES @@ -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 -hbn3_1h2o_ff.inp 17 1e-04 -hbn3_1h2o_ff_pyz.inp 17 1e-04 -hbn3_1h2o_dipcor_ff.inp 17 1e-04 -hbn3_1h2o_dipcor_ff_pyz.inp 17 1e-04 -hbn3_1h2o_ff_pyz_2dps.inp 17 1e-04 +hbn3_1h2o_ff.inp 17 1e-04 7.7495721800000004 +hbn3_1h2o_ff_pyz.inp 17 1e-04 29.86874422 +hbn3_1h2o_dipcor_ff.inp 17 1e-04 13.98724204 +hbn3_1h2o_dipcor_ff_pyz.inp 17 1e-04 31.325338970000001 +hbn3_1h2o_ff_pyz_2dps.inp 17 1e-04 30.032907210000001 diff --git a/tests/QS/regtest-sparsity/TEST_FILES b/tests/QS/regtest-sparsity/TEST_FILES index 9df627fb09..d30ea6010e 100644 --- a/tests/QS/regtest-sparsity/TEST_FILES +++ b/tests/QS/regtest-sparsity/TEST_FILES @@ -1,7 +1,7 @@ # changing sparsities (for various methods) Ar-ref-1.inp 1 9e-14 -41.93881704587663 -Ar-ref-2.inp 1 1e-13 -Ar-ref-3.inp 1 1e-13 +Ar-ref-2.inp 1 1e-13 -42.092631094615179 +Ar-ref-3.inp 1 1e-13 -42.114889904700163 Ar-ref-4.inp 1 6e-14 -42.28547136845750 -Ar-ref-5.inp 1 9e-14 -Ar-ref-6.inp 1 9e-14 +Ar-ref-5.inp 1 9e-14 -42.114889904700171 +Ar-ref-6.inp 1 9e-14 -42.285471368457529 diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES b/tests/QS/regtest-spin-spin-1/TEST_FILES index 7655e5a069..ec485a137b 100644 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES +++ b/tests/QS/regtest-spin-spin-1/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest ch4-gapw-issc-1.inp 0 -ch4-gapw-issc-2.inp 36 1e-05 -no-gapw-issc-1.inp 36 9e-05 +ch4-gapw-issc-2.inp 36 1e-05 1.1241313419141019 +no-gapw-issc-1.inp 36 9e-05 241.12852863820481 nh3-issc-op-1.inp 34 1.0E-14 0.1840828423510557E+02 ch4-gapw-issc-pso-1.inp 38 1.0E-14 0.386542E+01 he-polar-1.inp 38 1.0E-14 0.136258E+02 diff --git a/tests/QS/regtest-tddfpt/TEST_FILES b/tests/QS/regtest-tddfpt/TEST_FILES index 5ce793411c..34d0f9bf5b 100644 --- a/tests/QS/regtest-tddfpt/TEST_FILES +++ b/tests/QS/regtest-tddfpt/TEST_FILES @@ -4,13 +4,13 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest H2O_tddfpt-s-1.inp 37 1.0E-14 0.604250E+00 -H2O_tddfpt-t-1.inp 37 7e-06 +H2O_tddfpt-t-1.inp 37 7e-06 0.300284 NO_tddfpt-s-1.inp 37 1e-14 0.399639E+00 -NO_tddfpt-t-1.inp 37 8e-04 +NO_tddfpt-t-1.inp 37 8e-04 0.37530000000000002 H2O_tddfpt-s-2.inp 37 1.0E-14 0.547986E+00 H2O_tddfpt-t-2.inp 37 1.0E-14 0.548674E+00 NO_tddfpt-t-2.inp 37 1.0E-14 0.409701E+00 H2O_tddfpt-s-3.inp 37 1.0E-14 0.549866E+00 H2O_tddfpt-t-3.inp 37 1.0E-14 0.588369E+00 -NO_tddfpt-s-3.inp 37 4e-06 -NO_tddfpt-t-3.inp 37 8e-06 +NO_tddfpt-s-3.inp 37 4e-06 0.50478800000000001 +NO_tddfpt-t-3.inp 37 8e-06 0.443382 diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index 04ca3a49fa..a47182ef5f 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -10,9 +10,9 @@ 3He_PBEsol0.inp 35 1.0E-14 -1.874085008704 1Ne_PBE.inp 35 1.0E-14 -128.831202892088 1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 -1Ne_PBE0.inp 35 -1Ne_PBEsol0.inp 35 +1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 +1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 1H2_PBE.inp 1 5e-14 -1.15888443194966 3H2_PBE.inp 1 8e-13 -0.79527067237464 -1H2_PBEsol.inp 1 2e-13 +1H2_PBEsol.inp 1 2e-13 -1.1406006154186199 3H2_PBEsol.inp 1 8e-14 -0.77570074529717 diff --git a/tests/SCPTB/regtest-1/TEST_FILES b/tests/SCPTB/regtest-1/TEST_FILES index 35369fdc71..d40d12119b 100644 --- a/tests/SCPTB/regtest-1/TEST_FILES +++ b/tests/SCPTB/regtest-1/TEST_FILES @@ -7,8 +7,8 @@ h2.inp 1 1.0E-14 -0.71666362533046 he.inp 1 1.0E-14 -1.06776624011996 hf_1.inp 1 2e-13 -18.79532687595619 -hf_2.inp 1 3e-06 -hf_3.inp 1 +hf_2.inp 1 3e-06 79.853981627809532 +hf_3.inp 1 1.0E-14 -18.795498599031632 hf_4.inp 1 3e-14 -18.79549859903174 si_0.inp 1 1.0E-14 -23.35335729078790 si_1.inp 1 1.0E-14 -23.35335729078790 diff --git a/tests/SE/regtest-2/TEST_FILES b/tests/SE/regtest-2/TEST_FILES index c4196cb603..14bd25779b 100644 --- a/tests/SE/regtest-2/TEST_FILES +++ b/tests/SE/regtest-2/TEST_FILES @@ -16,7 +16,7 @@ hf.inp 3 1.0E-14 -499.98506659307861 nh4.inp 3 1.0E-14 -256.98965446201572 st.inp 3 1.0E-14 -2068.33296097919174 # test the initial adaptation to OT -ch4-ot.inp 3 +ch4-ot.inp 3 1.0E-14 -180.05385433112914 h2o_lsd-ot.inp 3 2e-14 -348.56201309940252 # tests for high-spin ROKS O-ROKS.inp 3 1.0E-14 -316.09951999999998 @@ -29,15 +29,15 @@ H2O-PDDG.inp 3 1.0E-14 -327.87747718063764 # PM6 b2h6_pm6.inp 3 1.0E-14 -191.26932146375466 ch2o_pm6.inp 3 1.0E-14 -440.23051289700749 -hcn_pm6.inp 3 1e-09 -md.inp 11 1e-09 +hcn_pm6.inp 3 1e-09 -314.52868313880822 +md.inp 11 1e-09 -233.39676101751502 # d-orbitals analytical der O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589 Pt-cis-2xpet3Cl2.inp 3 8e-14 -3116.62376488246764 hcl.inp 3 1.0E-14 -279.22122951626676 -hcl_ot.inp 3 1E-12 +hcl_ot.inp 3 1E-12 -279.22471953343342 hcl_z.inp 3 1.0E-14 -279.21403016786405 -ZrF2-PM6.inp 3 4e-13 +ZrF2-PM6.inp 3 4e-13 -986.05934590955474 Hg_cat.inp 3 1.0E-14 -17.60873200000000 Hg_dicat.inp 29 1.0E-14 679.86329923655944 Hg_dicat2.inp 29 1.0E-14 679.86329923655944 @@ -48,7 +48,7 @@ FeH_1cat.inp 3 1.0E-14 -427.83088810217504 FeH_7cat.inp 3 1.0E-14 -144.32569270051397 FeH_8cat.inp 3 1.0E-14 -46.77363824958222 FeH_9cat.inp 29 1.0E-14 11798.83943644446481 -Pt-cis-2xpet3Cl2-si.inp 3 2e-14 +Pt-cis-2xpet3Cl2-si.inp 3 2e-14 -3116.3314196834754 Pt-cis-2xpet3Cl2-si-noc.inp 3 8e-14 -3116.62376488246764 #covering all special core-core PM6 interactions CH3Cl2.inp 3 1.0E-14 -675.24590158166950 @@ -56,18 +56,18 @@ c2h5cl.inp 3 1e-14 -567.95662868872830 sio2.inp 3 1.0E-14 -655.26147156431921 #S=1 preconditioners stp1.inp 3 1.0E-14 -1789.84713338782581 -stp2.inp 3 4e-14 +stp2.inp 3 4e-14 -1866.8099996050064 stp3.inp 3 1.0E-14 -1830.57737362865873 stp4.inp 3 1.0E-14 -1855.59205973407825 stp6.inp 3 1.0E-14 -1789.84713338782581 #Reftraj standard XYZ scan_zn_1w_cp2k.inp 3 4e-14 -282.31129947389360 -zn_1w_debug.inp 3 5e-12 +zn_1w_debug.inp 3 5e-12 -329.29454943704621 #Jacobi diagonalization H2O-32.inp 3 8e-13 -10178.11028409535720 # Test for new option relax_multiplicity O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 -641.59778113983702 # dispersion -2h2o_disp1.inp 3 -2h2o_disp2.inp 3 -2h2o_disp3.inp 3 +2h2o_disp1.inp 3 1.0E-14 -649.05174548613479 +2h2o_disp2.inp 3 1.0E-14 -649.05174548613479 +2h2o_disp3.inp 3 1.0E-14 -649.14047694570991 diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index 0f7cfc6f5e..d3c2b4c5c1 100644 --- a/tests/SE/regtest-3-2/TEST_FILES +++ b/tests/SE/regtest-3-2/TEST_FILES @@ -1,11 +1,11 @@ H2_check.inp 11 1.0E-14 -0.037115662799135 O2.inp 11 1.0E-14 -23.350344185743410 -H2O-3.inp 11 3e-14 -N3-rp_colvar.inp 11 2e-08 -Periclase.inp 11 2e-13 +H2O-3.inp 11 3e-14 -23.374149178307782 +N3-rp_colvar.inp 11 2e-08 -270.21563443117373 +Periclase.inp 11 2e-13 -44.998481897026977 # dumped KDSO H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 -LM-KSDO.inp 3 4e-14 -LM-KSDO-D.inp 3 6e-14 +LM-KSDO.inp 3 4e-14 -5270.2816931625184 +LM-KSDO-D.inp 3 6e-14 -5270.3771015808616 # Multipole with NONE MAX_EXPANSION -SiO2.inp 3 6e-07 +SiO2.inp 3 6e-07 -2190.7548560169639 diff --git a/tests/SE/regtest-3-3/TEST_FILES b/tests/SE/regtest-3-3/TEST_FILES index 46383d10cc..6ea8b102f8 100644 --- a/tests/SE/regtest-3-3/TEST_FILES +++ b/tests/SE/regtest-3-3/TEST_FILES @@ -1,10 +1,10 @@ # MD with wavefunction extrapolation methods wfn_ex1.inp 3 5e-14 -636.12635377881054 -wfn_ex2.inp 3 3e-14 -wfn_ex3.inp 3 3e-14 -wfn_ex4.inp 3 3e-14 +wfn_ex2.inp 3 3e-14 -636.12635360967624 +wfn_ex3.inp 3 3e-14 -636.12635356503336 +wfn_ex4.inp 3 3e-14 -636.12635359100534 # EWALD with LSD -H2O-4.inp 3 2e-11 +H2O-4.inp 3 2e-11 -636.04298707893065 # NDDO Stress tensor LiH.inp 31 1.0E-14 1.045281E+01 # PERIODIC NDDO diff --git a/tests/SE/regtest-3-4/TEST_FILES b/tests/SE/regtest-3-4/TEST_FILES index 98cfade4bf..067be78726 100644 --- a/tests/SE/regtest-3-4/TEST_FILES +++ b/tests/SE/regtest-3-4/TEST_FILES @@ -1,4 +1,4 @@ -SiO2_lr_quad.inp 11 2e-12 +SiO2_lr_quad.inp 11 2e-12 -80.527386668852159 #XTL file Al2O3.inp 11 6e-14 #angvel_tol @@ -6,6 +6,6 @@ gly_noangvel.inp 2 1.0E-14 -0.496541901720E+02 #extended cif test Co_complex.inp 11 6e-11 -134.129933982423609 #cv distance from path -N3_rp_md.inp 11 3e-8 -N3_dp_md.inp 11 2e-08 -N3_rp_dp_md.inp 11 2e-08 +N3_rp_md.inp 11 3e-8 -270.16556004958409 +N3_dp_md.inp 11 2e-08 -270.16569370885304 +N3_rp_dp_md.inp 11 2e-08 -270.165612978414 diff --git a/tests/SE/regtest-4/TEST_FILES b/tests/SE/regtest-4/TEST_FILES index 4bf28cc134..ec45575c9a 100644 --- a/tests/SE/regtest-4/TEST_FILES +++ b/tests/SE/regtest-4/TEST_FILES @@ -5,13 +5,13 @@ # for details see cp2k/tools/do_regtest # #Ring Puckering Colvars -4ring1.inp 3 2e-09 -4ring2.inp 3 2e-09 -5ring1.inp 3 1E-13 -5ring2.inp 3 1E-13 -5ring3.inp 3 1E-13 +4ring1.inp 3 2e-09 -596.99320485403643 +4ring2.inp 3 2e-09 -596.9925372147834 +5ring1.inp 3 1E-13 -747.21035426294202 +5ring2.inp 3 1E-13 -747.21035426294202 +5ring3.inp 3 1E-13 -747.20965558443368 6ring1.inp 3 1E-13 -896.90110401259108 6ring2.inp 3 2e-14 -896.90118006226942 -6ring3.inp 3 -6ring4.inp 3 5e-13 -6ring5.inp 3 5e-09 +6ring3.inp 3 1.0E-14 -896.90058084917575 +6ring4.inp 3 5e-13 -896.90057395779081 +6ring5.inp 3 5e-09 -896.90289382793958 diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index 90141fa514..5a94a281fd 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -14,9 +14,9 @@ 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 3e-11 +st.inp 3 3e-11 -2068.3329609679545 # test the initial adaptation to OT -ch4-ot.inp 3 +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 @@ -24,12 +24,12 @@ 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 +h2op_2.inp 3 2e-10 -329.25843415861925 h2po4.inp 3 1e-11 -2630.34613336826851 -geom.inp 3 3e-14 -b2h6_pm6.inp 3 2e-14 -ch2o_pm6.inp 3 -hcn_pm6.inp 3 1e-09 +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 @@ -42,7 +42,7 @@ 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 +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 @@ -50,4 +50,4 @@ 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 +dimer_atprop.inp 3 2e-13 -697.08211512090054 diff --git a/tests/SWARM/regtest-glbopt-1/TEST_FILES b/tests/SWARM/regtest-glbopt-1/TEST_FILES index c9d2592fcf..d16ab253aa 100644 --- a/tests/SWARM/regtest-glbopt-1/TEST_FILES +++ b/tests/SWARM/regtest-glbopt-1/TEST_FILES @@ -2,7 +2,7 @@ # 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 # for details see cp2k/tools/do_regtest -LJ10_minhop_1.inp 59 5e-5 -LJ10_minhop_2.inp 59 5e-5 -LJ10_mincrawl_1.inp 59 5e-5 +LJ10_minhop_1.inp 59 5e-5 -0.026595092000000001 +LJ10_minhop_2.inp 59 5e-5 -0.028421844000000002 +LJ10_mincrawl_1.inp 59 5e-5 -0.028422091 #EOF diff --git a/tests/TAMC/regtest/TEST_FILES b/tests/TAMC/regtest/TEST_FILES index 03ca5a3352..f3795ddac0 100644 --- a/tests/TAMC/regtest/TEST_FILES +++ b/tests/TAMC/regtest/TEST_FILES @@ -5,4 +5,4 @@ # 6 looks for the final energy of the MC simulation # for details see cp2k/tools/do_regtest # -dimer.inp 11 1e-04 +dimer.inp 11 1e-04 -31.330007030630675 diff --git a/tests/TMC/regtest/TEST_FILES b/tests/TMC/regtest/TEST_FILES index cc9af991e8..6262f06888 100644 --- a/tests/TMC/regtest/TEST_FILES +++ b/tests/TMC/regtest/TEST_FILES @@ -10,27 +10,27 @@ # testing global tree creation using single exact potential, the deterministic random number generator # with the standard move types, check if at the end the same configuration is created (energy) # testing the deterministic random Number generator and the walltime program stop -TMC_walltime.inp 39 +TMC_walltime.inp 39 1.0E-14 0.71136711932820296 # testing the standard atom/molecule moves and the proton reordering as well as the two potential checks # first standard moves with different molecule sizes -TMC_1pot_H2ONH4.inp 1 +TMC_1pot_H2ONH4.inp 1 1.0E-14 0.203287689240221 # compare the energy of last accepted configuration -TMC_prot_reorder.inp 1 +TMC_prot_reorder.inp 1 1.0E-14 4.7761910846989544 # testing the atom swap move -TMC_atom_swap_test.inp 1 +TMC_atom_swap_test.inp 1 1.0E-14 0.84895905876093891 # testing the Parallel Tempering with several temperatures and swap move # also the reference for the restart test -TMC_PT.inp 1 +TMC_PT.inp 1 1.0E-14 0.55029051152245501 # testing the NPT routines (volume move and volume acceptance check with 1 potential -TMC_NPT.inp 1 +TMC_NPT.inp 1 1.0E-14 4.4183527090890706 # testing the NPT routines (volume move and volume acceptance check with 2 potential -TMC_NPT_2pot.inp 1 +TMC_NPT_2pot.inp 1 1.0E-14 4.7682876287348002 # test the move handling (sorting to NMC moves...) -TMC_NPT_2pot_2.inp 1 +TMC_NPT_2pot_2.inp 1 1.0E-14 4.7658426157334555 # testing the NPT with NMC AND Parallel Tempering -TMC_NPT_2pot_PT.inp 1 +TMC_NPT_2pot_PT.inp 1 1.0E-14 4.7855708318741712 # testing the sub box creation and element selection TMC_sub_box.inp 0 # testing the restarting -TMC_test_restart_0.inp 1 -TMC_test_restart_1.inp 1 +TMC_test_restart_0.inp 1 1.0E-14 0.56475525941138938 +TMC_test_restart_1.inp 1 1.0E-14 0.55218050338752289 diff --git a/tests/TMC/regtest_ana_post_proc/TEST_FILES b/tests/TMC/regtest_ana_post_proc/TEST_FILES index 266b272b48..d6eab18c20 100644 --- a/tests/TMC/regtest_ana_post_proc/TEST_FILES +++ b/tests/TMC/regtest_ana_post_proc/TEST_FILES @@ -11,7 +11,7 @@ # create trajectory to analyse TMC_ana_create_traj_without_ana.inp 0 # density calculations -TMC_ana_density.inp 39 +TMC_ana_density.inp 39 1.0E-14 0.13965929400215982 # radial distribution function TMC_ana_G_R.inp 39 # classical dipole moment writing out TMC restart file (no ana restart file) diff --git a/tests/optimize_input/regtest-1/TEST_FILES b/tests/optimize_input/regtest-1/TEST_FILES index 372aa1adb2..c7598d8b88 100644 --- a/tests/optimize_input/regtest-1/TEST_FILES +++ b/tests/optimize_input/regtest-1/TEST_FILES @@ -1,4 +1,4 @@ argon-ref.inp 0 -driver.inp 45 1e-05 -driver-restart.inp 45 1e-06 +driver.inp 45 1e-05 107.23470637605151 +driver-restart.inp 45 1e-06 107.6965059321592 driver-stride.inp 45 1.0E-14 0.1072343388958498E+03