From b5f3e387bc5b71ebdc9aa26b8c3561d1ca9eeb13 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Fri, 12 Jun 2015 17:08:00 +0000 Subject: [PATCH] Add fixed reference values to all stable regtests svn-origin-rev: 15422 --- tests/ATOM/regtest-2/TEST_FILES | 70 +++++----- tests/ATOM/regtest-pseudo/TEST_FILES | 6 +- tests/DFTB/regtest-nonscc/TEST_FILES | 38 +++--- tests/DFTB/regtest-scc/TEST_FILES | 74 +++++----- tests/FE/regtest-1/TEST_FILES | 6 +- tests/FE/regtest-2/TEST_FILES | 2 +- tests/FE/regtest-3/TEST_FILES | 4 +- tests/Fist/regtest-1-1/TEST_FILES | 34 ++--- tests/Fist/regtest-1-2/TEST_FILES | 28 ++-- tests/Fist/regtest-1-3/TEST_FILES | 36 ++--- tests/Fist/regtest-1-4/TEST_FILES | 26 ++-- tests/Fist/regtest-10/TEST_FILES | 28 ++-- tests/Fist/regtest-11/TEST_FILES | 26 ++-- tests/Fist/regtest-12/TEST_FILES | 84 ++++++------ tests/Fist/regtest-13/TEST_FILES | 18 +-- tests/Fist/regtest-14/TEST_FILES | 44 +++--- tests/Fist/regtest-15/TEST_FILES | 18 +-- tests/Fist/regtest-2/TEST_FILES | 38 +++--- tests/Fist/regtest-3/TEST_FILES | 54 ++++---- tests/Fist/regtest-4/TEST_FILES | 62 ++++----- tests/Fist/regtest-5/TEST_FILES | 44 +++--- tests/Fist/regtest-6/TEST_FILES | 50 +++---- tests/Fist/regtest-7-1/TEST_FILES | 92 ++++++------- tests/Fist/regtest-7-2/TEST_FILES | 98 +++++++------- tests/Fist/regtest-8/TEST_FILES | 10 +- tests/Fist/regtest-9/TEST_FILES | 26 ++-- tests/Fist/regtest-excl-G/TEST_FILES | 128 +++++++++--------- tests/Fist/regtest-excl-R/TEST_FILES | 126 ++++++++--------- tests/Fist/regtest-gauss/TEST_FILES | 50 +++---- tests/Fist/regtest-opt/TEST_FILES | 26 ++-- tests/Fist/regtest-plumed2/TEST_FILES | 2 +- tests/Fist/regtest-pol/TEST_FILES | 20 +-- tests/MC/regtest/TEST_FILES | 16 +-- tests/NEB/regtest-1/TEST_FILES | 4 +- tests/NEB/regtest-3/TEST_FILES | 2 +- tests/Pimd/TEST_FILES | 14 +- tests/QMMM/DFTB/regtest/TEST_FILES | 4 +- tests/QMMM/QS/regtest-1/TEST_FILES | 38 +++--- tests/QMMM/QS/regtest-2-erf/TEST_FILES | 18 +-- tests/QMMM/QS/regtest-2-swave/TEST_FILES | 22 +-- tests/QMMM/QS/regtest-3/TEST_FILES | 6 +- tests/QMMM/QS/regtest-4/TEST_FILES | 4 +- 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/TEST_FILES | 36 ++--- tests/QMMM/SE/regtest_2/TEST_FILES | 16 +-- tests/QS/regtest-admm-1/TEST_FILES | 2 +- tests/QS/regtest-admm-2/TEST_FILES | 6 +- tests/QS/regtest-admm-3/TEST_FILES | 8 +- tests/QS/regtest-admm-4/TEST_FILES | 4 +- tests/QS/regtest-admm-qps/TEST_FILES | 10 +- tests/QS/regtest-all-electron/TEST_FILES | 6 +- tests/QS/regtest-almo-1/TEST_FILES | 2 +- tests/QS/regtest-almo-2/TEST_FILES | 4 +- tests/QS/regtest-bs/TEST_FILES | 6 +- tests/QS/regtest-chi-1/TEST_FILES | 4 +- tests/QS/regtest-dft-filtermat/TEST_FILES | 4 +- tests/QS/regtest-dft-vdw-corr-1/TEST_FILES | 16 +-- tests/QS/regtest-dft-vdw-corr-2/TEST_FILES | 16 +-- tests/QS/regtest-dft-vdw-corr-3/TEST_FILES | 22 +-- tests/QS/regtest-dm-ls-scf-1/TEST_FILES | 6 +- tests/QS/regtest-dm-ls-scf-2/TEST_FILES | 8 +- tests/QS/regtest-dm-ls-scf-3/TEST_FILES | 10 +- tests/QS/regtest-double-hybrid-3/TEST_FILES | 2 +- tests/QS/regtest-elpa/TEST_FILES | 2 +- tests/QS/regtest-gapw-1/TEST_FILES | 14 +- tests/QS/regtest-gapw-2/TEST_FILES | 6 +- tests/QS/regtest-gapw-3/TEST_FILES | 6 +- tests/QS/regtest-gapw-4/TEST_FILES | 14 +- tests/QS/regtest-gapw/TEST_FILES | 22 +-- tests/QS/regtest-gpw-1/TEST_FILES | 66 ++++----- tests/QS/regtest-gpw-2-1/TEST_FILES | 6 +- tests/QS/regtest-gpw-2-2/TEST_FILES | 16 +-- tests/QS/regtest-gpw-2-3/TEST_FILES | 14 +- tests/QS/regtest-gpw-3/TEST_FILES | 46 +++---- tests/QS/regtest-gpw-4/TEST_FILES | 46 +++---- tests/QS/regtest-gpw-5/TEST_FILES | 6 +- tests/QS/regtest-gpw-6-3/TEST_FILES | 6 +- tests/QS/regtest-gpw-6-4/TEST_FILES | 8 +- tests/QS/regtest-gpw-7/TEST_FILES | 10 +- tests/QS/regtest-gpw-8/TEST_FILES | 12 +- tests/QS/regtest-hfx-periodic/TEST_FILES | 2 +- tests/QS/regtest-hfx-wfn-fitting/TEST_FILES | 8 +- tests/QS/regtest-hfx/TEST_FILES | 14 +- tests/QS/regtest-hole-funct/TEST_FILES | 14 +- tests/QS/regtest-hybrid-2/TEST_FILES | 6 +- tests/QS/regtest-hybrid-4/TEST_FILES | 8 +- tests/QS/regtest-libxc/TEST_FILES | 4 +- tests/QS/regtest-linearscaling/TEST_FILES | 2 +- tests/QS/regtest-lrigpw/TEST_FILES | 6 +- tests/QS/regtest-ls-rtp/TEST_FILES | 8 +- tests/QS/regtest-md-extrap/TEST_FILES | 20 +-- tests/QS/regtest-mp2-3/TEST_FILES | 2 +- tests/QS/regtest-nmr-1/TEST_FILES | 30 ++-- tests/QS/regtest-nmr-2/TEST_FILES | 2 +- tests/QS/regtest-nmr-3/TEST_FILES | 2 +- tests/QS/regtest-nmr-4/TEST_FILES | 10 +- tests/QS/regtest-nmr-6/TEST_FILES | 18 +-- tests/QS/regtest-nonortho/TEST_FILES | 6 +- tests/QS/regtest-optbas/TEST_FILES | 2 +- tests/QS/regtest-ot-1/TEST_FILES | 34 ++--- tests/QS/regtest-ot-2/TEST_FILES | 20 +-- tests/QS/regtest-ot-refine-2/TEST_FILES | 22 +-- tests/QS/regtest-ot-refine-3/TEST_FILES | 8 +- tests/QS/regtest-ot-refine/TEST_FILES | 10 +- tests/QS/regtest-ot/TEST_FILES | 34 ++--- tests/QS/regtest-p-efield/TEST_FILES | 18 +-- tests/QS/regtest-plus_u/TEST_FILES | 8 +- tests/QS/regtest-properties/resp/TEST_FILES | 6 +- tests/QS/regtest-ps-implicit-1-1/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-1-2/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-1-3/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-2-1/TEST_FILES | 4 +- tests/QS/regtest-ps-implicit-2-2/TEST_FILES | 2 +- tests/QS/regtest-rel/TEST_FILES | 4 +- tests/QS/regtest-ri-laplace-mp2/TEST_FILES | 2 +- tests/QS/regtest-ri-mp2/TEST_FILES | 2 +- tests/QS/regtest-ri-rpa/TEST_FILES | 2 +- tests/QS/regtest-rma/TEST_FILES | 4 +- tests/QS/regtest-rtp-1/TEST_FILES | 2 +- tests/QS/regtest-rtp-2/TEST_FILES | 12 +- tests/QS/regtest-rtp-3/TEST_FILES | 18 +-- tests/QS/regtest-sccs-1/TEST_FILES | 4 +- tests/QS/regtest-sccs-2/TEST_FILES | 2 +- tests/QS/regtest-sccs-3/TEST_FILES | 2 +- tests/QS/regtest-sparsity/TEST_FILES | 4 +- tests/QS/regtest-spin-spin-1/TEST_FILES | 6 +- tests/QS/regtest-stress/TEST_FILES | 10 +- tests/QS/regtest-tddfpt/TEST_FILES | 14 +- tests/QS/regtest-xc/TEST_FILES | 26 ++-- tests/SCPTB/regtest-1/TEST_FILES | 18 +-- tests/SE/regtest-2/TEST_FILES | 92 ++++++------- tests/SE/regtest-3-1/TEST_FILES | 10 +- tests/SE/regtest-3-2/TEST_FILES | 6 +- tests/SE/regtest-3-3/TEST_FILES | 4 +- tests/SE/regtest-3-4/TEST_FILES | 4 +- tests/SE/regtest-4/TEST_FILES | 4 +- tests/SE/regtest/TEST_FILES | 60 ++++---- tests/optimize_input/regtest-1/TEST_FILES | 2 +- 140 files changed, 1325 insertions(+), 1325 deletions(-) diff --git a/tests/ATOM/regtest-2/TEST_FILES b/tests/ATOM/regtest-2/TEST_FILES index f61dd592a3..bd0c10293f 100644 --- a/tests/ATOM/regtest-2/TEST_FILES +++ b/tests/ATOM/regtest-2/TEST_FILES @@ -4,43 +4,43 @@ # e.g. # 46 compares final value of Powell optimization # for details see cp2k/tools/do_regtest # tests ATOMIC code LSD version -H.inp 35 1e-12 -He_1.inp 35 1e-12 -He_2.inp 35 1e-12 -He_3.inp 35 1e-12 -He_4.inp 35 1e-12 -He_5.inp 35 1e-12 -F_1.inp 35 1e-12 -F_2.inp 35 1e-12 -F_3.inp 35 1e-12 -F_4.inp 35 1e-12 -F_5.inp 35 1e-12 -U.inp 35 1e-12 -Ru.inp 46 1e-12 -Ru_basis.inp 35 1e-12 -Ru_conf.inp 46 1e-12 +H.inp 35 1e-12 -0.499999999830 +He_1.inp 35 1e-12 -1.399307796698 +He_2.inp 35 1e-12 -1.336212351224 +He_3.inp 35 1e-12 -1.416270865184 +He_4.inp 35 1e-12 -1.344280962964 +He_5.inp 35 1e-12 -1.408879880895 +F_1.inp 35 1e-12 -24.171954774816 +F_2.inp 35 1e-12 -24.171954774816 +F_3.inp 35 1e-12 -24.171954774816 +F_4.inp 35 1e-12 -23.517790822114 +F_5.inp 35 1e-12 -23.437623684262 +U.inp 35 1e-12 -25598.253318868672 +Ru.inp 46 1e-12 -15.9518066199 +Ru_basis.inp 35 1e-12 -15.951806619855 +Ru_conf.inp 46 1e-12 -15.9897774741 # -atom_1.inp 35 1e-12 -atom_2.inp 35 1e-12 -atom_3.inp 35 1e-12 -atom_4.inp 35 1e-12 -atom_5.inp 35 1e-12 -atom_c1.inp 35 1e-12 -atom_c2.inp 35 1e-12 -atom_c3.inp 35 1e-12 -atom_c4.inp 35 1e-12 -atom_c5.inp 35 1e-12 +atom_1.inp 35 1e-12 -0.462506882641 +atom_2.inp 35 1e-12 -0.356859139125 +atom_3.inp 35 1e-12 -0.462506882641 +atom_4.inp 35 1e-12 -0.146531730136 +atom_5.inp 35 1e-12 -0.462506882641 +atom_c1.inp 35 1e-12 -0.460470116001 +atom_c2.inp 35 1e-12 -0.348633649362 +atom_c3.inp 35 1e-12 -0.460470116001 +atom_c4.inp 35 1e-12 -0.038182392054 +atom_c5.inp 35 1e-12 -0.460470116001 # -slater_0.inp 35 1e-12 -slater_1.inp 35 1e-12 +slater_0.inp 35 1e-12 -2.847630187388 +slater_1.inp 35 1e-12 -526.292493965897 slater_2.inp 35 7e-13 -slater_3.inp 35 1e-12 -slater_4.inp 35 1e-12 -slater_5.inp 46 1e-12 +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 2e-10 -slater_7.inp 46 1e-12 -slater_8.inp 46 1e-12 -slater_9.inp 46 1e-12 -slater_10.inp 35 1e-12 +slater_7.inp 46 1e-12 -2.8616551247 +slater_8.inp 46 1e-12 -0.1875976021 +slater_9.inp 46 1e-12 -525.7615443522 +slater_10.inp 35 1e-12 -2.841058209720 # -Hg.inp 35 1e-12 +Hg.inp 35 1e-12 -19602.261685089714 diff --git a/tests/ATOM/regtest-pseudo/TEST_FILES b/tests/ATOM/regtest-pseudo/TEST_FILES index 61a8a4c97f..517434b756 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 -H-B3LYP-q1.inp 56 1.e-12 -O-B97-q6.inp 56 1.e-12 +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 diff --git a/tests/DFTB/regtest-nonscc/TEST_FILES b/tests/DFTB/regtest-nonscc/TEST_FILES index fa3a9a5f09..791527ef0f 100644 --- a/tests/DFTB/regtest-nonscc/TEST_FILES +++ b/tests/DFTB/regtest-nonscc/TEST_FILES @@ -1,25 +1,25 @@ # 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 -ch2o-1.inp 1 -ch2o-2.inp 1 -ch2o-3.inp 1 -ch2o-r.inp 1 -h2-1.inp 1 -h2-2.inp 1 -h2-3.inp 1 +ch2o-1.inp 1 1.0E-14 -5.82072731467941 +ch2o-2.inp 1 1.0E-14 -5.82159061359821 +ch2o-3.inp 1 1.0E-14 -5.81373413468792 +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 -h2o-32_1.inp 1 -h2o-32_2.inp 1 -h2o-32_3.inp 1 -h2o-32_4.inp 1 -MoS.inp 1 -n2.inp 1 -s2.inp 1 +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 +h2o-32_4.inp 1 1.0E-14 -131.07520539722631 +MoS.inp 1 1.0E-14 -2.99616182900092 +n2.inp 1 1.0E-14 -4.86560729572791 +s2.inp 1 1.0E-14 -4.83731808711857 # atomic properties -ch2o_atprop.inp 1 -MoS_atprop.inp 1 -h2o-32_atprop.inp 1 +ch2o_atprop.inp 1 1.0E-14 -5.81281420275335 +MoS_atprop.inp 1 1.0E-14 -2.99616182900092 +h2o-32_atprop.inp 1 1.0E-14 -131.08636569540289 # -co2_1.inp 1 -co2_2.inp 1 +co2_1.inp 1 1.0E-14 -8.55586246566686 +co2_2.inp 1 1.0E-14 -8.55586246566686 diff --git a/tests/DFTB/regtest-scc/TEST_FILES b/tests/DFTB/regtest-scc/TEST_FILES index a82c786993..a18598ad02 100644 --- a/tests/DFTB/regtest-scc/TEST_FILES +++ b/tests/DFTB/regtest-scc/TEST_FILES @@ -1,54 +1,54 @@ # 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 -ch2o-1.inp 1 +ch2o-1.inp 1 1.0E-14 -5.76250962732554 # not yet implemented # isolated system.. -ch2o-2.inp 1 -ch2o-3.inp 1 -H+.inp 1 -ch2o-4.inp 1 3e-14 -ch2o-5.inp 1 6e-14 -ch2o.inp 1 -ch2o-r.inp 1 -ch2o-p.inp 1 -co.inp 1 -h2o-1.inp 1 -h2o-2.inp 1 -h2o-3.inp 1 -h2o-4.inp 1 -h2o.inp 1 -h2o_hb_corr.inp 1 +ch2o-2.inp 1 1.0E-14 -5.75087368892706 +ch2o-3.inp 1 1.0E-14 -5.75463060809440 +H+.inp 1 1.0E-14 0.23499952947293 +ch2o-4.inp 1 3e-14 -5.75087369849484 +ch2o-5.inp 1 6e-14 -5.75463063389089 +ch2o.inp 1 1.0E-14 -5.75087391751536 +ch2o-r.inp 1 1.0E-14 -5.75087391754637 +ch2o-p.inp 1 1.0E-14 -5.75087391754637 +co.inp 1 1.0E-14 -5.04980895105760 +h2o-1.inp 1 1.0E-14 -130.55615201450678 +h2o-2.inp 1 1.0E-14 -130.54584722120117 +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 -ch2o-ot2.inp 1 -ch2o-ot3.inp 1 -ch2o-ot4.inp 1 -ch2o-ot6.inp 1 +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 +ch2o-ot6.inp 1 1.0E-14 -5.72519022607777 # bug fix for neighborlists -h2o-5.inp 1 +h2o-5.inp 1 1.0E-14 -130.55615201450678 # first check for LSD -test-lsd.inp 1 4e-14 +test-lsd.inp 1 4e-14 -5.75878702495205 # atomic properties -fa_atprop.inp 1 -fa2_atprop.inp 1 -h2o_atprop.inp 1 +fa_atprop.inp 1 1.0E-14 -5.75463073188988 +fa2_atprop.inp 1 1.0E-14 -5.75087391754637 +h2o_atprop.inp 1 1.0E-14 -130.55524725908725 # MD properties -h2o_md.inp 1 +h2o_md.inp 1 1.0E-14 -130.43412437998944 # Ehrenfest and RTP h2o_emd.inp 1 -h2o_rtp.inp 1 +h2o_rtp.inp 1 1.0E-14 -4.0655286107 c2h2_emd_mix.inp 1 5e-11 # HB correction parameter -h2o_hb_corr_1.inp 1 -h2o_hb_corr_2.inp 1 +h2o_hb_corr_1.inp 1 1.0E-14 -12.21999177950558 +h2o_hb_corr_2.inp 1 1.0E-14 -12.22941399481958 # Dispersion -h2o_disp1.inp 1 -h2o_disp2.inp 1 -h2o_disp3.inp 1 +h2o_disp1.inp 1 1.0E-14 -130.41283728026696 +h2o_disp2.inp 1 1.0E-14 -130.75741209724970 +h2o_disp3.inp 1 1.0E-14 -130.76472793745498 # DFTB3 -h2o-6.inp 1 -h2o-7.inp 1 +h2o-6.inp 1 1.0E-14 -131.25213795632621 +h2o-7.inp 1 1.0E-14 -131.26425805025826 # Properties stress -h2o-atprop1.inp 1 -h2o-atprop2.inp 1 -h2o-atprop3.inp 1 +h2o-atprop1.inp 1 1.0E-14 -130.77689031535715 +h2o-atprop2.inp 1 1.0E-14 -131.67997131801212 +h2o-atprop3.inp 1 1.0E-14 -131.33363546896408 diff --git a/tests/FE/regtest-1/TEST_FILES b/tests/FE/regtest-1/TEST_FILES index 015fa2505b..2ecb990c5b 100644 --- a/tests/FE/regtest-1/TEST_FILES +++ b/tests/FE/regtest-1/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 -Solv_alch_chng_dist.inp 2 -Solv_alch_chng_simpl.inp 2 +Solv_alch_chng.inp 2 1.0E-14 -0.736767743388E+01 +Solv_alch_chng_dist.inp 2 1.0E-14 -0.736767743388E+01 +Solv_alch_chng_simpl.inp 2 1.0E-14 -0.736767743388E+01 diff --git a/tests/FE/regtest-2/TEST_FILES b/tests/FE/regtest-2/TEST_FILES index 9ae70c2fc1..99032290f3 100644 --- a/tests/FE/regtest-2/TEST_FILES +++ b/tests/FE/regtest-2/TEST_FILES @@ -4,4 +4,4 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 +Solv_alch_chng.inp 2 1.0E-14 -0.732003926645E+01 diff --git a/tests/FE/regtest-3/TEST_FILES b/tests/FE/regtest-3/TEST_FILES index ed4d10f1c6..4f8671ec8e 100644 --- a/tests/FE/regtest-3/TEST_FILES +++ b/tests/FE/regtest-3/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -Solv_alch_chng.inp 2 -Solv_alch_chng_res.inp 2 +Solv_alch_chng.inp 2 1.0E-14 -0.729721409708E+01 +Solv_alch_chng_res.inp 2 1.0E-14 -0.714137181196E+01 diff --git a/tests/Fist/regtest-1-1/TEST_FILES b/tests/Fist/regtest-1-1/TEST_FILES index 803aad8763..7ffa899586 100644 --- a/tests/Fist/regtest-1-1/TEST_FILES +++ b/tests/Fist/regtest-1-1/TEST_FILES @@ -5,27 +5,27 @@ # for details see cp2k/tools/do_regtest # # EIP -Si_1000.inp 2 +Si_1000.inp 2 1.0E-14 -0.170183162315E+03 # CHARMM INTRA Forces Test -pot_input.inp 2 -pot_bond.inp 2 -pot_bend.inp 2 +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_tor.inp 2 +pot_tor.inp 2 1.0E-14 0.118778830725E-01 pot_onfo.inp 2 pot_onfo_elec.inp 2 # EWALD test -gmax.inp 2 +gmax.inp 2 1.0E-14 -0.108299222629E+01 # # Example system test -argon_wildcard.inp 2 -argon_muc.inp 2 -argon_muc-r.inp 2 -argon.inp 2 -argon_npt.inp 2 -water_1.inp 2 -water_1_res_1.inp 2 -water_1_res_2.inp 2 -water_1_res_3.inp 2 -water_2.inp 2 -water_2_rescaleF.inp 2 +argon_wildcard.inp 2 1.0E-14 -0.209634929499E+00 +argon_muc.inp 2 1.0E-14 -0.417066334171E+00 +argon_muc-r.inp 2 1.0E-14 -0.419092358902E+00 +argon.inp 2 1.0E-14 -0.211229963864E+00 +argon_npt.inp 2 1.0E-14 -0.205974024480E+00 +water_1.inp 2 1.0E-14 0.374760458659E-02 +water_1_res_1.inp 2 1.0E-14 0.280676726224E-02 +water_1_res_2.inp 2 1.0E-14 0.906352439916E-02 +water_1_res_3.inp 2 1.0E-14 0.801094550498E-02 +water_2.inp 2 1.0E-14 0.268336530288E-02 +water_2_rescaleF.inp 2 1.0E-14 0.938701018854E+00 diff --git a/tests/Fist/regtest-1-2/TEST_FILES b/tests/Fist/regtest-1-2/TEST_FILES index e6fd9b2e02..953b026bb5 100644 --- a/tests/Fist/regtest-1-2/TEST_FILES +++ b/tests/Fist/regtest-1-2/TEST_FILES @@ -1,8 +1,8 @@ -water_3.inp 2 -water_3_g3x3.inp 2 -water_3_dist.inp 2 -water32_hbonds_2.inp 2 -water_hbonds_dist.inp 2 3e-12 +water_3.inp 2 1.0E-14 0.247694666375E-02 +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 @@ -15,17 +15,17 @@ deca_ala4.inp 2 2e-12 deca_ala_reftraj2.inp 2 2e-12 deca_ala_reftraj3.inp 2 deca_ala5.inp 2 -h2po4.inp 2 +h2po4.inp 2 1.0E-14 -0.793833783008E+01 #MOL_SET -multi_psf.inp 2 -multi_frag.inp 2 -multi_frag_check.inp 2 +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 -water_intern.inp 2 +water_intern.inp 2 1.0E-14 0.326709021725E-02 #integrators for shocks -argon_msst.inp 2 3e-11 -argon_msst_damped.inp 2 3e-11 -h2.inp 7 +argon_msst.inp 2 3e-11 0.400621469680E+03 +argon_msst_damped.inp 2 3e-11 0.393987889378E+03 +h2.inp 7 1.0E-14 0.0031286159 # parser test -h2_parse.inp 7 +h2_parse.inp 7 1.0E-14 0.0031286159 diff --git a/tests/Fist/regtest-1-3/TEST_FILES b/tests/Fist/regtest-1-3/TEST_FILES index 22d87b9f72..a0989a85fb 100644 --- a/tests/Fist/regtest-1-3/TEST_FILES +++ b/tests/Fist/regtest-1-3/TEST_FILES @@ -1,31 +1,31 @@ # complex torsion potential -TNF2.inp 7 +TNF2.inp 7 1.0E-14 -0.0277253995 # isolated system -H+.inp 11 3e-11 -ef.inp 11 -h2o-32-g3x3-mult.inp 2 +H+.inp 11 3e-11 0.016349647995117 +ef.inp 11 1.0E-14 0.000237442973528 +h2o-32-g3x3-mult.inp 2 1.0E-14 -0.610881161775E+00 # multipoles -1atom_multipole.inp 11 -multipole_charge.inp 11 +1atom_multipole.inp 11 1.0E-14 0.000000342644949 +multipole_charge.inp 11 1.0E-14 -15.287642442896628 multipole_charge_check.inp 11 -multipole_charge2.inp 11 -multipole_charge3.inp 11 -multipole_charge_dipole.inp 11 -multipole_charge_quadrupole.inp 11 -multipole_dipole.inp 11 -multipole_dipole_quadrupole.inp 11 -multipole_quadrupole.inp 11 +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 +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 # @INCLUDE regtest deca_ala_include.inp 2 # multipoles forces -multipole_ch_dip.dbg_f.inp 11 +multipole_ch_dip.dbg_f.inp 11 1.0E-14 -1.244734914782993 multipole_ch_dip.dbg_f_real.inp 11 multipole_ch_dip.dbg_f_rec.inp 11 4e-14 -multipole_ch_dip_qu.dbg_f.inp 11 -multipole_ch_qu.dbg_f.inp 11 +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 2e-13 -multipole_charge.dbg_f.inp 11 +multipole_charge.dbg_f.inp 11 1.0E-14 -0.448601140084368 multipole_charge.dbg_f_real.inp 11 8e-14 -multipole_charge.dbg_f_rec.inp 11 +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 9ad6ad94d5..04fb44b3bb 100644 --- a/tests/Fist/regtest-1-4/TEST_FILES +++ b/tests/Fist/regtest-1-4/TEST_FILES @@ -1,32 +1,32 @@ -multipole_dip_qu.dbg_f.inp 11 9e-14 +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_dipole.dbg_f.inp 11 +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 1e-13 -multipole_quadrupole.dbg_f.inp 11 -multipole_quadrupole.dbg_f_real.inp 11 4e-14 +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 2e-13 # deca_ala_avg2.inp 2 deca_ala_noavg.inp 2 # multipole stress tensor -multipole_ch_dip.dbg_st.inp 42 +multipole_ch_dip.dbg_st.inp 42 1.0E-14 0.0000000140 multipole_ch_dip_qu.dbg_st.inp 42 multipole_ch_qu.dbg_st.inp 42 4e-03 -multipole_charge.dbg_st.inp 42 -multipole_dip_qu.dbg_st.inp 42 -multipole_dipole.dbg_st.inp 42 +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-14 0.0000000107 multipole_quadrupole.dbg_st.inp 42 7e-03 # 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_array_ewald.inp 2 1e-11 +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 # atomic properties -argon_atprop.inp 2 -water_atprop_spme.inp 2 -water_atprop_pme.inp 2 5e-12 -water_atprop_ewald.inp 2 +argon_atprop.inp 2 1.0E-14 -0.211229963864E+00 +water_atprop_spme.inp 2 1.0E-14 0.374760458659E-02 +water_atprop_pme.inp 2 5e-12 0.375555760821E-02 +water_atprop_ewald.inp 2 1.0E-14 0.375664704477E-02 diff --git a/tests/Fist/regtest-10/TEST_FILES b/tests/Fist/regtest-10/TEST_FILES index 759d71ec6b..336dfca8a4 100644 --- a/tests/Fist/regtest-10/TEST_FILES +++ b/tests/Fist/regtest-10/TEST_FILES @@ -1,22 +1,22 @@ # ANGULAR VELOCITY -ar3_angvel_zero_000.inp 2 -ar3_angvel_zero_001.inp 2 -ar3_angvel_zero_002.inp 2 -water_2_angvel_zero_000.inp 2 -water_2_angvel_zero_001.inp 2 -water_2_angvel_zero_002.inp 2 +ar3_angvel_zero_000.inp 2 1.0E-14 -0.189300330270E-03 +ar3_angvel_zero_001.inp 2 1.0E-14 -0.281894421237E-03 +ar3_angvel_zero_002.inp 2 1.0E-14 -0.187969911467E-03 +water_2_angvel_zero_000.inp 2 1.0E-14 0.419276310080E-02 +water_2_angvel_zero_001.inp 2 1.0E-14 0.434526284501E-02 +water_2_angvel_zero_002.inp 2 1.0E-14 0.654998307196E-03 #walls for metadynamics -nh3-meta-0.inp 2 -nh3-meta-1.inp 2 +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-3.inp 2 8e-12 +nh3-meta-3.inp 2 8e-12 0.256487807803E-02 nh3-meta-4.inp 2 1e-11 #new colvar -c60_pl_pl_angl1_restr.inp 2 -c60_pl_pl_angl2_restr.inp 2 +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 #METADYN LANGEVIN ON COLVARS -c60_meta_lagr.inp 2 +c60_meta_lagr.inp 2 1.0E-14 -0.146982914564E+02 #Reaction path Colvar -2gly_mtd_rp_dp_rmsd.inp 2 7e-12 +2gly_mtd_rp_dp_rmsd.inp 2 7e-12 -0.286918916536E+00 2gly_mtd_rprmsd.inp 2 7e-12 -2gly_mtd_dprmsd.inp 2 7e-12 +2gly_mtd_dprmsd.inp 2 7e-12 -0.287254064957E+00 diff --git a/tests/Fist/regtest-11/TEST_FILES b/tests/Fist/regtest-11/TEST_FILES index 1b8b667ddd..6b301a79e5 100644 --- a/tests/Fist/regtest-11/TEST_FILES +++ b/tests/Fist/regtest-11/TEST_FILES @@ -1,14 +1,14 @@ # USER DEFINED REGION -H2O-32_NVT_CSVR_gen1.inp 2 -H2O-32_NVT_CSVR_gen2.inp 2 -H2O-32_NVT_CSVR_gen3.inp 2 -H2O-32_NVT_NOSE_gen_noCNS0.inp 2 -H2O-32_NVT_CSVR_gen_noCNS1.inp 2 -H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 -H2O-32_NVT_CSVR_gen_noCNS2.inp 2 -H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 -H2O-32_NVT_NOSE_gen_noCNS1.inp 2 -H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 -H2O-32_NVT_NOSE_gen_noCNS2.inp 2 -H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 -H2O-32_NVT_CSVR_gen_noCNS3.inp 2 +H2O-32_NVT_CSVR_gen1.inp 2 1.0E-14 -0.609208076083E+00 +H2O-32_NVT_CSVR_gen2.inp 2 1.0E-14 -0.532133592588E+00 +H2O-32_NVT_CSVR_gen3.inp 2 1.0E-14 -0.500113893497E+00 +H2O-32_NVT_NOSE_gen_noCNS0.inp 2 1.0E-14 -0.492823650978E+00 +H2O-32_NVT_CSVR_gen_noCNS1.inp 2 1.0E-14 -0.509272888286E+00 +H2O-32_NVT_CSVR_gen_noCNS1_R.inp 2 1.0E-14 -0.458244617541E+00 +H2O-32_NVT_CSVR_gen_noCNS2.inp 2 1.0E-14 -0.505086327342E+00 +H2O-32_NVT_CSVR_gen_noCNS2_R.inp 2 1.0E-14 -0.448996689945E+00 +H2O-32_NVT_NOSE_gen_noCNS1.inp 2 1.0E-14 -0.495791635301E+00 +H2O-32_NVT_NOSE_gen_noCNS1_R.inp 2 1.0E-14 -0.494111874054E+00 +H2O-32_NVT_NOSE_gen_noCNS2.inp 2 1.0E-14 -0.484511068410E+00 +H2O-32_NVT_NOSE_gen_noCNS2_R.inp 2 1.0E-14 -0.470407397710E+00 +H2O-32_NVT_CSVR_gen_noCNS3.inp 2 1.0E-14 -0.505086327342E+00 diff --git a/tests/Fist/regtest-12/TEST_FILES b/tests/Fist/regtest-12/TEST_FILES index 799013a4de..5bac679483 100644 --- a/tests/Fist/regtest-12/TEST_FILES +++ b/tests/Fist/regtest-12/TEST_FILES @@ -1,72 +1,72 @@ # molname constraints -water_3_dist_2.inp 2 -water_3_dist_3.inp 2 -water32_hbonds_3.inp 2 -water32_hbonds_4.inp 2 +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 # applying constraint to the 0 step of MD -water_3_dist_startC.inp 2 +water_3_dist_startC.inp 2 1.0E-14 -0.145189973904E-03 # just keep echo_input alive acn-3.inp 0 # Restart of restraints -H2O-fixd-rest.inp 2 -H2O-fixd-rest-2.inp 2 -H2O-restraint_1.inp 2 -H2O-restraint_2.inp 2 +H2O-fixd-rest.inp 2 1.0E-14 0.270339895452E-02 +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 -nh3_4x6_fixd.inp 2 -water_3_g3x3_fxd.inp 2 +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 -test_pair.inp 11 -test_ub1.inp 11 -test_ub2.inp 11 -mfi.inp 2 +test_pair.inp 11 1.0E-14 -0.138093943980071 +test_ub1.inp 11 1.0E-14 3.217393655177664 +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 +water_3_dist_inter.inp 2 1.0E-14 0.313590831335E-02 water_3_dist_inter2.inp 2 1e-11 -water_3_dist_mix.inp 2 +water_3_dist_mix.inp 2 1.0E-14 0.237036295788E-02 # Intermolecular restraints -H2O-constr_1_ext.inp 2 1e-11 -H2O-restraint_1_ext.inp 2 -nh3_4x6_ext.inp 2 -nh3_r4x6_ext.inp 2 -water_3_g3x3_ext.inp 2 -water_3_rg3x3_ext.inp 2 +H2O-constr_1_ext.inp 2 1e-11 -0.215250233163E-04 +H2O-restraint_1_ext.inp 2 1.0E-14 0.302410439733E-02 +nh3_4x6_ext.inp 2 1.0E-14 -0.448911308961E+00 +nh3_r4x6_ext.inp 2 1.0E-14 -0.448319509376E+00 +water_3_g3x3_ext.inp 2 1.0E-14 0.385661810330E-02 +water_3_rg3x3_ext.inp 2 1.0E-14 0.113447756830E-02 # more mixing -H2OFe-5_75-3.inp 2 -H2OFe-5_75-4.inp 2 +H2OFe-5_75-3.inp 2 1.0E-14 -0.468442186412E+01 +H2OFe-5_75-4.inp 2 1.0E-14 -0.463709905128E+01 #general mixing -H2OFe-5_75-5.inp 2 +H2OFe-5_75-5.inp 2 1.0E-14 -0.463709905128E+01 #restart mix_env -H2OFe-5_75-6.inp 2 +H2OFe-5_75-6.inp 2 1.0E-14 -0.484120270229E+01 #general mapping -H2OFe-5_75-7.inp 2 +H2OFe-5_75-7.inp 2 1.0E-14 -0.506501402353E+01 #target two different molecule name (same nature) -water_3_dist_2_restr.inp 2 +water_3_dist_2_restr.inp 2 1.0E-14 0.705966204146E-03 # check charges of Ti in the dumped topology -interface.inp 2 +interface.inp 2 1.0E-14 -0.582242994901E+00 # silent in parallel interface-2.inp 0 # geo_opt with save_mem.. bug fix -mfi_geo.inp 7 -mfi_geo2.inp 7 -mfi_geo3.inp 7 +mfi_geo.inp 7 1.0E-14 0.1229559807 +mfi_geo2.inp 7 1.0E-14 0.0119785072 +mfi_geo3.inp 7 1.0E-14 0.0000039863 # fixed atoms with only partial components -nh3_fixd_x.inp 2 -nh3_fixd_xy.inp 2 -nh3_fixd_y.inp 2 -nh3_fixd_z.inp 2 +nh3_fixd_x.inp 2 1.0E-14 -0.551955955308E+00 +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 3e-05 -argon_opt_cell_md.inp 7 -Si_tersoff.inp 7 +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 3e-09 # morse and cubic bonded potentials -bonded-1.inp 2 -bonded-2.inp 2 +bonded-1.inp 2 1.0E-14 0.163326996014E-02 +bonded-2.inp 2 1.0E-14 -0.321706670827E+00 # mixed stretch-bend form -bonded-3.inp 2 +bonded-3.inp 2 1.0E-14 0.168535489010E-02 diff --git a/tests/Fist/regtest-13/TEST_FILES b/tests/Fist/regtest-13/TEST_FILES index 57b0029e3e..a583f550ee 100644 --- a/tests/Fist/regtest-13/TEST_FILES +++ b/tests/Fist/regtest-13/TEST_FILES @@ -1,10 +1,10 @@ # multiple_unit_cell with AMBER connectivity -pc-222.inp 2 -check_ex_14.inp 11 -test_ex_14.inp 11 -si_muc_cell_opt.inp 7 -H2O2_auto_excl.inp 11 -H2O2_topo_excl.inp 11 -SF6_auto_excl.inp 11 -SF6_topo_excl.inp 11 -Pt_1H2O_eam_tersoff.inp 11 +pc-222.inp 2 1.0E-14 -0.105177118522E+02 +check_ex_14.inp 11 1.0E-14 0.005020140884419 +test_ex_14.inp 11 1.0E-14 0.005020140884419 +si_muc_cell_opt.inp 7 1.0E-14 -2.7222286209 +H2O2_auto_excl.inp 11 1.0E-14 1.344430914415782 +H2O2_topo_excl.inp 11 1.0E-14 1.351188670996930 +SF6_auto_excl.inp 11 1.0E-14 0.036554090374405 +SF6_topo_excl.inp 11 1.0E-14 0.050504879801888 +Pt_1H2O_eam_tersoff.inp 11 1.0E-14 -0.323317211983553 diff --git a/tests/Fist/regtest-14/TEST_FILES b/tests/Fist/regtest-14/TEST_FILES index d6035a11eb..7a90520e49 100644 --- a/tests/Fist/regtest-14/TEST_FILES +++ b/tests/Fist/regtest-14/TEST_FILES @@ -1,28 +1,28 @@ # test of gle thermostat -argon-nve.inp 2 -argon-nose.inp 2 -argon-csvr.inp 2 -argon-gle.inp 2 -argon-gle_r.inp 2 +argon-nve.inp 2 1.0E-14 -0.174623742212E+00 +argon-nose.inp 2 1.0E-14 -0.169562375558E+00 +argon-csvr.inp 2 1.0E-14 -0.170032262039E+00 +argon-gle.inp 2 1.0E-14 -0.178882251343E+00 +argon-gle_r.inp 2 1.0E-14 -0.170320310331E+00 #new FF -water_mm3.inp 11 +water_mm3.inp 11 1.0E-14 0.003534941656640 #mol_set + amber -lamol.inp 2 +lamol.inp 2 1.0E-14 0.734695738723E+00 #impropers read from input file section -imp_test_11.inp 11 -imp_test_12.inp 11 -imp_test_21.inp 11 -imp_test_22.inp 11 -opbend_test.inp 11 +imp_test_11.inp 11 1.0E-14 0.804574647188983 +imp_test_12.inp 11 1.0E-14 0.804574647188983 +imp_test_21.inp 11 1.0E-14 0.804574647188983 +imp_test_22.inp 11 1.0E-14 0.804574647188983 +opbend_test.inp 11 1.0E-14 3.691532536434223 # new exclusions -11_exvdw_12_exei.inp 11 -11_exvdw_11_exei.inp 11 -12_exvdw_12_exei.inp 11 -12_exvdw_12_exei_list_1.inp 11 -12_exvdw_12_exei_list_1_check.inp 11 -12_exvdw_12_exei_list_2.inp 11 -12_exvdw_12_exei_list_2_c.inp 11 -12_exvdw_12_exei_list_empty.inp 11 +11_exvdw_12_exei.inp 11 1.0E-14 1.750198649929873 +11_exvdw_11_exei.inp 11 1.0E-14 -3.230293212724743 +12_exvdw_12_exei.inp 11 1.0E-14 1.313453412771051 +12_exvdw_12_exei_list_1.inp 11 1.0E-14 -3.667038449883563 +12_exvdw_12_exei_list_1_check.inp 11 1.0E-14 -3.667038449883563 +12_exvdw_12_exei_list_2.inp 11 1.0E-14 1.750198649929873 +12_exvdw_12_exei_list_2_c.inp 11 1.0E-14 1.750198649929873 +12_exvdw_12_exei_list_empty.inp 11 1.0E-14 -3.230293212724743 #fues -H2O-1-fues.inp 11 -ignore.inp 2 +H2O-1-fues.inp 11 1.0E-14 0.015367750775911 +ignore.inp 2 1.0E-14 -0.911636536623E-06 diff --git a/tests/Fist/regtest-15/TEST_FILES b/tests/Fist/regtest-15/TEST_FILES index f2e1992c54..89b8109b0a 100644 --- a/tests/Fist/regtest-15/TEST_FILES +++ b/tests/Fist/regtest-15/TEST_FILES @@ -1,16 +1,16 @@ # metadyn -metadyn1.inp 2 -metadyn2.inp 2 -metadyn3.inp 2 -metadyn4.inp 2 -metadyn5.inp 2 +metadyn1.inp 2 1.0E-14 -0.465672945738E-02 +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 -metadyn7.inp 2 -metadyn8.inp 2 -fixed_points.inp 11 +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_hill.inp 2 1E-11 +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 diff --git a/tests/Fist/regtest-2/TEST_FILES b/tests/Fist/regtest-2/TEST_FILES index 67d55d4aed..850b4759c8 100644 --- a/tests/Fist/regtest-2/TEST_FILES +++ b/tests/Fist/regtest-2/TEST_FILES @@ -1,27 +1,27 @@ -H2O-32_ewald.inp 2 -H2O-32_PME.inp 2 -H2O-32_SPME.inp 2 -H2O-32_SPME_avg2.inp 32 -H2O-32_SPME_res_1.inp 2 +H2O-32_ewald.inp 2 1.0E-14 -0.611543935804E+00 +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 -H2O-32_SPME_res_3.inp 2 -H2O-32_SPME_res_4.inp 2 -H2O-32_NPT.inp 2 -H2O-32_NPT_res_1.inp 2 -H2O-32_NPT_res_2.inp 2 -H2O-32_NPT_res_3.inp 2 -H2O-32_NPT_res_4.inp 2 -H2O-32_NPT_res_5.inp 2 +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 +H2O-32_NPT_res_1.inp 2 1.0E-14 -0.597314905695E+00 +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 4e-10 water_IPBV_flex.inp 2 7e-10 -sod.inp 2 -sod2.inp 2 +sod.inp 2 1.0E-14 0.119421504330E+02 +sod2.inp 2 1.0E-14 0.119421504330E+02 #Nose with constraints -H2O-32_SPME_fixed.inp 2 -H2O-32_SPME_fixed_mol.inp 2 -nacl_wat.inp 2 +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 #new colvars (position diagonal and cross term) H2O-32_SPME_fixed_clv.inp 2 2e-12 -H2O-32_SPME_fixed_cross_clv.inp 2 +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 1abb32b29e..8b20cd22ba 100644 --- a/tests/Fist/regtest-3/TEST_FILES +++ b/tests/Fist/regtest-3/TEST_FILES @@ -1,37 +1,37 @@ -silicon_cluster.inp 7 -silicon_cluster_2.inp 2 -silicon_cluster_3.inp 7 -silicon_cluster_4.inp 7 -silicon_cluster_5.inp 7 +silicon_cluster.inp 7 1.0E-14 -14.0002460043 +silicon_cluster_2.inp 2 1.0E-14 -0.141634971034E+02 +silicon_cluster_3.inp 7 1.0E-14 -14.5034022524 +silicon_cluster_4.inp 7 1.0E-14 -14.5520435455 +silicon_cluster_5.inp 7 1.0E-14 -14.5662767168 # this depends on the previous runs and provides a quick check -silicon_cluster_6.inp 2 -al2o3.inp 2 +silicon_cluster_6.inp 2 1.0E-14 -0.145636857875E+02 +al2o3.inp 2 1.0E-14 -0.281494799779E+03 # NPT_F restart -al2o3-res.inp 2 -nh3_4x6.inp 2 +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_dist.inp 2 +nh3_dist.inp 2 1.0E-14 -0.609068776607E+00 nh3_dist_npt.inp 2 3e-12 -cu_eam_0.inp 11 -cu_eam_1.inp 2 -cu_eam_2.inp 2 -cu_eam_3.inp 11 +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 +cu_eam_3.inp 11 1.0E-14 -0.089118611086518 # Fumi-Tosi Potential -NaCl.inp 2 -NaCl-H2O.inp 2 +NaCl.inp 2 1.0E-14 -0.754271873807E+02 +NaCl-H2O.inp 2 1.0E-14 -0.848001875280E+01 #Dimer Method -water_2_TS.inp 25 -water_2_TS_CG.inp 25 -argon.inp 25 +water_2_TS.inp 25 1.0E-14 -0.0007023080 +water_2_TS_CG.inp 25 1.0E-14 -0.0034700359 +argon.inp 25 1.0E-14 -0.0001787063 2d_pot.inp 25 5e-06 #amber files -ace_ala_nme.inp 7 -ace_ala_nme-ambconn.inp 7 -ace_ala_nme-amber.inp 7 +ace_ala_nme.inp 7 1.0E-14 -0.1185300854 +ace_ala_nme-ambconn.inp 7 1.0E-14 -0.1185300850 +ace_ala_nme-amber.inp 7 1.0E-14 -0.1257394724 #EAM alloys -agpt.inp 2 +agpt.inp 2 1.0E-14 -0.292077327941E+01 #BMHFTD -flibe_nopol.inp 2 -fli_nopol_small1.inp 11 -fli_nopol_small2.inp 11 -fli_nopol_small3.inp 11 +flibe_nopol.inp 2 1.0E-14 0.112600280917E-01 +fli_nopol_small1.inp 11 1.0E-14 2.935980450547099 +fli_nopol_small2.inp 11 1.0E-14 0.008731955712438 +fli_nopol_small3.inp 11 1.0E-14 0.000003641354401 diff --git a/tests/Fist/regtest-4/TEST_FILES b/tests/Fist/regtest-4/TEST_FILES index f785959e86..df28c61ed4 100644 --- a/tests/Fist/regtest-4/TEST_FILES +++ b/tests/Fist/regtest-4/TEST_FILES @@ -1,10 +1,10 @@ # test topology generate/dump feature -acn.inp 2 +acn.inp 2 1.0E-14 -0.188181595734E+00 #metadynamics distance_point_plane and angle -nh3-meta-1.inp 2 +nh3-meta-1.inp 2 1.0E-14 0.110355972496E+00 nh3-meta-ref.inp 0 nh3-meta-ref2.inp 0 -nh3-meta-2.inp 2 +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 @@ -14,58 +14,58 @@ ethene_colv2_npt.inp 2 5e-11 # # test restraints here # flexible partitioning -H2O-32_SPME_fp.inp 2 +H2O-32_SPME_fp.inp 2 1.0E-14 -0.573500908078E+00 # dist and bend -H2O-restraint.inp 2 +H2O-restraint.inp 2 1.0E-14 0.160734238008E-02 # torsion ethene-restraint.inp 2 -ethene-restraint2.inp 2 5e-11 +ethene-restraint2.inp 2 5e-11 0.813931133125E-03 #next two are a double crossed check ethene-no-restraint.inp 2 ethene-ck-restraint.inp 2 #restraint 3x3 -H2O-restraint_3x3.inp 2 3e-12 +H2O-restraint_3x3.inp 2 3e-12 0.769155421056E-03 #restraint 4x6 -nh3-restraint4x6.inp 2 +nh3-restraint4x6.inp 2 1.0E-14 0.503664372190E-02 #restraint fixed_atoms -nh3-restraint-fixd.inp 2 +nh3-restraint-fixd.inp 2 1.0E-14 0.276479131856E-02 # # testing loops in topology -loop.inp 2 -pentadiene.inp 2 6e-12 -cyhex.inp 2 -cycbut.inp 2 +loop.inp 2 1.0E-14 -0.110975214201E+01 +pentadiene.inp 2 6e-12 0.347129306924E-01 +cyhex.inp 2 1.0E-14 0.334467445119E-01 +cycbut.inp 2 1.0E-14 0.146699955633E+00 # testing cp_units -H2O-1.inp 2 +H2O-1.inp 2 1.0E-14 -0.170754712777E-03 # Testing multiple potential -H2O-2-mul0.inp 2 -H2O-2-ovwr.inp 2 -H2O-2-multi.inp 2 -H2O-2-multi-pw.inp 2 +H2O-2-mul0.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-ovwr.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-multi.inp 2 1.0E-14 -0.170754712777E-03 +H2O-2-multi-pw.inp 2 1.0E-14 -0.170754712777E-03 # AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree # see the h2o2_amber.inp for comments -h2o2_amber.inp 2 -gly_amber.inp 2 3e-12 -mol_amber.inp 2 +h2o2_amber.inp 2 1.0E-14 0.379102174525E-01 +gly_amber.inp 2 3e-12 -0.734794690516E-02 +mol_amber.inp 2 1.0E-14 -0.785339124023E-02 #RESPA_TEST -acn_respa.inp 2 +acn_respa.inp 2 1.0E-14 -0.161228239673E+00 #BFGS optimizer with restraints -nh3-restraint-fixd-2.inp 7 +nh3-restraint-fixd-2.inp 7 1.0E-14 0.0010863072 #Restart fixed on different molecules.. -nh3_wat-restraint-fixd-3.inp 7 -nh3_wat-restraint-fixd-4.inp 7 +nh3_wat-restraint-fixd-3.inp 7 1.0E-14 -0.0061030813 +nh3_wat-restraint-fixd-4.inp 7 1.0E-14 -0.0061030820 #BFGS - Restart Hessian -nh3_bfgs.inp 7 -nh3_bfgs_r.inp 7 +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 #combo restraint/constraint -H2O-restraint_2.inp 2 -H2O-restraint_2r.inp 2 9e-12 +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 -nh3-meta-walks_2.inp 2 +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 #Combine_colvar diff --git a/tests/Fist/regtest-5/TEST_FILES b/tests/Fist/regtest-5/TEST_FILES index 78535a5ee5..a499860e1b 100644 --- a/tests/Fist/regtest-5/TEST_FILES +++ b/tests/Fist/regtest-5/TEST_FILES @@ -2,43 +2,43 @@ JAC.inp 2 JAC_us.inp 2 2e-11 #vibrational analysis -wat_freq.inp 8 -wat_freq_norot.inp 8 -wat_freq_freeze.inp 8 +wat_freq.inp 8 1.0E-14 1736.710173 +wat_freq_norot.inp 8 1.0E-14 1736.710173 +wat_freq_freeze.inp 8 1.0E-14 -37.593284 wat_mode_sel.inp 18 wat_mode_sel_range.inp 18 -ethene-vib-mode-sel-int.inp 21 +ethene-vib-mode-sel-int.inp 21 1.0E-14 0.005710 # new mode_selective tests for several restart types -N3dye_geoopt.inp 7 +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_inv_atoms.inp 18 -N3dye_vib_restart_vec3.inp 18 -N3dye_vib_restart_vec2.inp 18 -N3dye_vib_restart_vec.inp 18 -N3dye_vib_restart_vec4.inp 18 +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 -arginine0.inp 2 -arginine_crossC.inp 2 +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 +water_reord.inp 2 1.0E-14 0.183700943310E-02 phenobenz.inp 2 1e-10 -liquid.inp 2 +liquid.inp 2 1.0E-14 -0.857747949868E+02 #PSF EXT CHARMM -wat125.inp 2 +wat125.inp 2 1.0E-14 -0.201482786158E+01 #General potential -argon_GENPOT.inp 2 -H2O-1-GENPOT.inp 2 -H2O-1-GENPOT-2.inp 2 +argon_GENPOT.inp 2 1.0E-14 -0.211229954170E+00 +H2O-1-GENPOT.inp 2 1.0E-14 -0.170754712778E-03 +H2O-1-GENPOT-2.inp 2 1.0E-14 -0.170754712778E-03 #test colvar qparm -argon_GENPOT_fcc-ql.inp 2 +argon_GENPOT_fcc-ql.inp 2 1.0E-14 0.738884293119E+00 # mixing -H2OFe-5_75.inp 2 +H2OFe-5_75.inp 2 1.0E-14 -0.464085736111E+01 # test energy_force runtime acn-2.inp 0 H2OFe-5_75-2.inp 0 -I3.inp 2 +I3.inp 2 1.0E-14 0.130398739829E+02 #TIP4P -water_tip4p.inp 2 +water_tip4p.inp 2 1.0E-14 -0.111390529409E-01 diff --git a/tests/Fist/regtest-6/TEST_FILES b/tests/Fist/regtest-6/TEST_FILES index e5c6344e40..a1e4d5106b 100644 --- a/tests/Fist/regtest-6/TEST_FILES +++ b/tests/Fist/regtest-6/TEST_FILES @@ -1,41 +1,41 @@ #free energy calculation -NaCl_fe.inp 2 +NaCl_fe.inp 2 1.0E-14 0.127003379061E+01 # new constraints distance_difference -water_3_ddist.inp 2 +water_3_ddist.inp 2 1.0E-14 0.124331490580E-01 # distributed grid for spme/pme JAC_distr.inp 2 -H2O-32_PME_distr.inp 2 +H2O-32_PME_distr.inp 2 1.0E-14 -0.611544181350E+00 # Central Force Water test (Nir) -cf_genpot.inp 2 +cf_genpot.inp 2 1.0E-14 -0.437747928494E+00 # Tersoff potential test -Si_tersoff_rcut.inp 2 -Si_tersoff.inp 2 -Si_tersoff_2.inp 2 -Si_tersoff_3.inp 2 -C_tersoff.inp 2 +Si_tersoff_rcut.inp 2 1.0E-14 -0.441068723056E+01 +Si_tersoff.inp 2 1.0E-14 -0.441068723056E+01 +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 -nh3-meta-1_g.inp 2 -water_3_ddist_g.inp 2 -water_3_dist_g.inp 2 -water_3_dist_centers.inp 2 -water_3_dist_centers2.inp 2 -water_3_dist_centers3.inp 2 +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 +water_3_dist_centers.inp 2 1.0E-14 0.123695356882E-03 +water_3_dist_centers2.inp 2 1.0E-14 0.111776817045E-02 +water_3_dist_centers3.inp 2 1.0E-14 0.396688628991E-02 # more on pbc -cubane_15.inp 7 -cubane_0.inp 7 +cubane_15.inp 7 1.0E-14 0.1143720633 +cubane_0.inp 7 1.0E-14 0.1143720633 #fist debug run cf_genpot_debug.inp 0 # buck-morse potential -uo2_buckmorse_nve.inp 2 +uo2_buckmorse_nve.inp 2 1.0E-14 -0.507683890563E+02 # colvar dist xyz component test -water_3_dist_xyz.inp 2 -argon_ext.inp 2 +water_3_dist_xyz.inp 2 1.0E-14 0.367836190353E-03 +argon_ext.inp 2 1.0E-14 0.184419373617E-01 #external potential on a selected list of atoms -extern_pot-test-01.inp 2 -extern_pot-test-02.inp 2 -extern_pot-test-03.inp 2 +extern_pot-test-01.inp 2 1.0E-14 -0.237349831229E+01 +extern_pot-test-02.inp 2 1.0E-14 -0.237349831229E+01 +extern_pot-test-03.inp 2 1.0E-14 -0.237349831229E+01 #Siepmann-Sprik potential test -siepmann_sprik_top.inp 2 -siepmann_sprik_fcc.inp 2 +siepmann_sprik_top.inp 2 1.0E-14 -0.138487875314E-01 +siepmann_sprik_fcc.inp 2 1.0E-14 -0.561022623398E-02 diff --git a/tests/Fist/regtest-7-1/TEST_FILES b/tests/Fist/regtest-7-1/TEST_FILES index 2d5c50b9bf..c32510078e 100644 --- a/tests/Fist/regtest-7-1/TEST_FILES +++ b/tests/Fist/regtest-7-1/TEST_FILES @@ -1,56 +1,56 @@ # Shell model NVE -uo2_shell_nve.inp 2 -uo2_shell_nve_r.inp 2 +uo2_shell_nve.inp 2 1.0E-14 -0.118520798627E+03 +uo2_shell_nve_r.inp 2 1.0E-14 -0.118527186788E+03 # Shell model NVT -uo2_shell_nvt.inp 2 -uo2_shell_nvt_res.inp 2 -uo2_shell_nvt_res_2.inp 2 +uo2_shell_nvt.inp 2 1.0E-14 -0.118491617892E+03 +uo2_shell_nvt_res.inp 2 1.0E-14 -0.118452233677E+03 +uo2_shell_nvt_res_2.inp 2 1.0E-14 -0.118456366184E+03 # Shell model NPT -uo2_shell_npti_b.inp 2 -uo2_shell_npti.inp 2 -uo2_shell_npt300.inp 2 -uo2_shell_npt_msd.inp 2 -uo2_nvt-1.inp 2 -uo2_nvt.inp 2 -uo2_nvt_0.inp 2 -uo2_nvt_1.inp 2 -uo2_nvt_2.inp 2 -uo2_nvt_3.inp 2 -uo2_nvt_4.inp 2 -uo2_shell_nvt_shnose.inp 2 -uo2_shell_nvt_shnose_r.inp 2 -uo2_shell_nvt_shnose_b.inp 2 -uo2_shell_nvt_shnose_c.inp 2 -uo2_shell_nvt_shnosemass.inp 2 -uo2_shell_nvt_shnosemass_r.inp 2 -uo2_shell_nve_shnose.inp 2 +uo2_shell_npti_b.inp 2 1.0E-14 -0.118474601750E+03 +uo2_shell_npti.inp 2 1.0E-14 -0.118479980258E+03 +uo2_shell_npt300.inp 2 1.0E-14 -0.118480543474E+03 +uo2_shell_npt_msd.inp 2 1.0E-14 -0.118500766505E+03 +uo2_nvt-1.inp 2 1.0E-14 -0.148187064345E+02 +uo2_nvt.inp 2 1.0E-14 -0.148123953364E+02 +uo2_nvt_0.inp 2 1.0E-14 -0.400382176035E+00 +uo2_nvt_1.inp 2 1.0E-14 -0.709095213213E+01 +uo2_nvt_2.inp 2 1.0E-14 -0.708697516574E+01 +uo2_nvt_3.inp 2 1.0E-14 -0.707933127356E+01 +uo2_nvt_4.inp 2 1.0E-14 -0.708325654905E+01 +uo2_shell_nvt_shnose.inp 2 1.0E-14 -0.118490839488E+03 +uo2_shell_nvt_shnose_r.inp 2 1.0E-14 -0.118456979583E+03 +uo2_shell_nvt_shnose_b.inp 2 1.0E-14 -0.118480159371E+03 +uo2_shell_nvt_shnose_c.inp 2 1.0E-14 -0.118482609833E+03 +uo2_shell_nvt_shnosemass.inp 2 1.0E-14 -0.118480159371E+03 +uo2_shell_nvt_shnosemass_r.inp 2 1.0E-14 -0.118439337147E+03 +uo2_shell_nve_shnose.inp 2 1.0E-14 -0.118486599707E+03 # Temperature_per kind -uo2_shell_nvt_tkind.inp 2 -uo2_shell_nvt_tkind_1.inp 2 +uo2_shell_nvt_tkind.inp 2 1.0E-14 -0.118491617892E+03 +uo2_shell_nvt_tkind_1.inp 2 1.0E-14 -0.118491617892E+03 # CSVR Thermostat -uo2_shell_nvt_shCSVR.inp 2 -uo2_shell_nvt_shCSVR_NOSE.inp 2 -uo2_shell_nvt_shCSVR_R.inp 2 +uo2_shell_nvt_shCSVR.inp 2 1.0E-14 -0.118475372005E+03 +uo2_shell_nvt_shCSVR_NOSE.inp 2 1.0E-14 -0.118490839488E+03 +uo2_shell_nvt_shCSVR_R.inp 2 1.0E-14 -0.118434129293E+03 #npe ensemble -uo2_shell_npe_1.inp 2 -uo2_shell_npe_2.inp 2 -uo2_shell_npe_2res.inp 2 -uo2_shell_npe_3.inp 2 -uo2_shell_npe_4.inp 2 -uo2_shell_npe_5.inp 2 -uo2_shell_npe_6.inp 2 +uo2_shell_npe_1.inp 2 1.0E-14 -0.118520483143E+03 +uo2_shell_npe_2.inp 2 1.0E-14 -0.118483192177E+03 +uo2_shell_npe_2res.inp 2 1.0E-14 -0.118447611436E+03 +uo2_shell_npe_3.inp 2 1.0E-14 -0.118512674801E+03 +uo2_shell_npe_4.inp 2 1.0E-14 -0.118512945670E+03 +uo2_shell_npe_5.inp 2 1.0E-14 -0.118481755547E+03 +uo2_shell_npe_6.inp 2 1.0E-14 -0.118483273824E+03 #Variable time step -uo2_shell_nve_vdt.inp 2 -uo2_shell_nve_vdt_r.inp 2 -uo2_shell_npt_vdt.inp 2 -uo2_shell_npt_vdt_2.inp 2 +uo2_shell_nve_vdt.inp 2 1.0E-14 -0.118528714746E+03 +uo2_shell_nve_vdt_r.inp 2 1.0E-14 -0.118525319398E+03 +uo2_shell_npt_vdt.inp 2 1.0E-14 -0.118264970082E+03 +uo2_shell_npt_vdt_2.inp 2 1.0E-14 -0.117998080269E+03 #Check on shell-core distance -uo2_shell_nve_dsc.inp 2 -uo2_shell_npt_dsc.inp 2 +uo2_shell_nve_dsc.inp 2 1.0E-14 -0.117674397581E+03 +uo2_shell_npt_dsc.inp 2 1.0E-14 -0.118068236454E+03 #ZBL repulsive term for core-core and shell-core interactions -uo2_shell_nve_zbl.inp 2 +uo2_shell_nve_zbl.inp 2 1.0E-14 -0.118482304333E+03 # thermal regions -uo2_shell_nve_cascade.inp 2 +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-shell-debug.inp 42 1e+00 @@ -58,11 +58,11 @@ UO2-4x4x4-shell-forces.inp 44 # Automatic fitting of the BUCK4RANGES polynomials UO2-4x4x4-autofit.inp 11 1E-12 # Connectivity user -UO2-2x2x2-conn_user.inp 47 -UO2-2x2x2-conn_user_nvt.inp 2 +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-2.inp 11 +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 diff --git a/tests/Fist/regtest-7-2/TEST_FILES b/tests/Fist/regtest-7-2/TEST_FILES index 542d1e3f04..96ec4670ec 100644 --- a/tests/Fist/regtest-7-2/TEST_FILES +++ b/tests/Fist/regtest-7-2/TEST_FILES @@ -1,69 +1,69 @@ -UO2-2x2x2-coord-scaled-2.inp 11 +UO2-2x2x2-coord-scaled-2.inp 11 1.0E-14 -77.461096482420359 UO2-2x2x2-coord-scaled-3.inp 11 3e-14 # Binary restart file -UO2-2x2x2-binary_restart-1.inp 11 -UO2-2x2x2-binary_restart-2.inp 11 -UO2-2x2x2-binary_restart-3.inp 11 -UO2-2x2x2-binary_restart-4.inp 11 -UO2-2x2x2-binary_restart-cs-1.inp 11 -UO2-2x2x2-binary_restart-cs-2.inp 11 -UO2-2x2x2-binary_restart-cs-3.inp 11 -UO2-2x2x2-binary_restart-cs-4.inp 11 -UO2-2x2x2-binary_restart-scaled-1.inp 11 -UO2-2x2x2-binary_restart-scaled-2.inp 11 -UO2-2x2x2-binary_restart-scaled-3.inp 11 -UO2-2x2x2-binary_restart-scaled-4.inp 11 -UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 -UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 -UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 -UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 +UO2-2x2x2-binary_restart-1.inp 11 1.0E-14 -77.451036391549238 +UO2-2x2x2-binary_restart-2.inp 11 1.0E-14 -77.426819124310725 +UO2-2x2x2-binary_restart-3.inp 11 1.0E-14 -77.401272663672373 +UO2-2x2x2-binary_restart-4.inp 11 1.0E-14 -77.384190547741795 +UO2-2x2x2-binary_restart-cs-1.inp 11 1.0E-14 -118.496049328333186 +UO2-2x2x2-binary_restart-cs-2.inp 11 1.0E-14 -118.466826928839851 +UO2-2x2x2-binary_restart-cs-3.inp 11 1.0E-14 -118.436664461699593 +UO2-2x2x2-binary_restart-cs-4.inp 11 1.0E-14 -118.419916184934948 +UO2-2x2x2-binary_restart-scaled-1.inp 11 1.0E-14 -77.451036422535751 +UO2-2x2x2-binary_restart-scaled-2.inp 11 1.0E-14 -77.426818554410275 +UO2-2x2x2-binary_restart-scaled-3.inp 11 1.0E-14 -77.401271299843842 +UO2-2x2x2-binary_restart-scaled-4.inp 11 1.0E-14 -77.384189078997920 +UO2-2x2x2-binary_restart-cs-scaled-1.inp 11 1.0E-14 -118.496049653055763 +UO2-2x2x2-binary_restart-cs-scaled-2.inp 11 1.0E-14 -118.466826735735538 +UO2-2x2x2-binary_restart-cs-scaled-3.inp 11 1.0E-14 -118.436663515106090 +UO2-2x2x2-binary_restart-cs-scaled-4.inp 11 1.0E-14 -118.419914424522517 # Switch from ASCII to binary restart file -UO2-switch2binary_restart-1.inp 11 -UO2-switch2binary_restart-2.inp 11 -UO2-switch2binary_restart-3.inp 11 +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 1e-09 UO2-2x2x2-binary_restart-cs-7.inp 11 3e-10 UO2-2x2x2-binary_restart-cs-8.inp 11 5e-09 # Non-harmonic core-shell spring potential -UO2-2x2x2-non-harm-cs.inp 11 +UO2-2x2x2-non-harm-cs.inp 11 1.0E-14 -118.471207246616927 # GENPOT: Enable units for parameter values -UO2-2x2x2-genpot_units.inp 11 +UO2-2x2x2-genpot_units.inp 11 1.0E-14 -77.461096432231159 # Switch ensemble with binary restart file -UO2-2x2x2-binary_restart-npt-nve-1.inp 11 -UO2-2x2x2-binary_restart-npt-nve-2.inp 11 -UO2-2x2x2-binary_restart-npt-nve-cs-1.inp 11 +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-nve-npt-1.inp 11 -UO2-2x2x2-binary_restart-nve-npt-2.inp 11 -UO2-2x2x2-binary_restart-nve-npt-cs-1.inp 11 -UO2-2x2x2-binary_restart-nve-npt-cs-2.inp 11 +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 2e-13 # Enable binary restart with core-shell potential from a non-core-shell potential and vice versa -UO2-2x2x2-nocs2cs-nve-1.inp 11 -UO2-2x2x2-nocs2cs-nve-2.inp 11 -UO2-2x2x2-nocs2cs-nve-3.inp 11 -UO2-2x2x2-nocs2cs-nvt-1.inp 11 -UO2-2x2x2-nocs2cs-nvt-2.inp 11 -UO2-2x2x2-nocs2cs-nvt-3.inp 11 -UO2-2x2x2-nocs2cs-npt-1.inp 11 -UO2-2x2x2-nocs2cs-npt-2.inp 11 -UO2-2x2x2-nocs2cs-npt-3.inp 11 -UO2-2x2x2-nocs2cs-nvt2nve-1.inp 11 -UO2-2x2x2-nocs2cs-nvt2nve-2.inp 11 -UO2-2x2x2-nocs2cs-nvt2nve-3.inp 11 +UO2-2x2x2-nocs2cs-nve-1.inp 11 1.0E-14 -77.451043466455289 +UO2-2x2x2-nocs2cs-nve-2.inp 11 1.0E-14 -118.461799043114780 +UO2-2x2x2-nocs2cs-nve-3.inp 11 1.0E-14 -77.400354384089582 +UO2-2x2x2-nocs2cs-nvt-1.inp 11 1.0E-14 -77.451036391549238 +UO2-2x2x2-nocs2cs-nvt-2.inp 11 1.0E-14 -118.463066793266336 +UO2-2x2x2-nocs2cs-nvt-3.inp 11 1.0E-14 -77.402157165972909 +UO2-2x2x2-nocs2cs-npt-1.inp 11 1.0E-14 -77.447361627232752 +UO2-2x2x2-nocs2cs-npt-2.inp 11 1.0E-14 -118.468476040377197 +UO2-2x2x2-nocs2cs-npt-3.inp 11 1.0E-14 -77.400614122543701 +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-cg.inp 11 1E-13 +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-14 -UO2-2x2x2-cs-geo_opt-cg.inp 11 1e-11 -UO2-2x2x2-cs-geo_opt-lbfgs.inp 11 3e-14 +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 -UO2-4x4x4-fixd.inp 11 9e-14 -UO2-4x4x4-cs-fixd.inp 43 -UO2-4x4x4-cs-fixd-restart.inp 44 -UO2-4x4x4-cs-fixd-nvt.inp 54 -UO2-4x4x4-cs-fixd-npt.inp 54 +UO2-4x4x4-fixd.inp 11 9e-14 -619.588154772236749 +UO2-4x4x4-cs-fixd.inp 43 1.0E-14 0.008410 +UO2-4x4x4-cs-fixd-restart.inp 44 1.0E-14 0.017655 +UO2-4x4x4-cs-fixd-nvt.inp 54 1.0E-14 0.041076 +UO2-4x4x4-cs-fixd-npt.inp 54 1.0E-14 0.021386 diff --git a/tests/Fist/regtest-8/TEST_FILES b/tests/Fist/regtest-8/TEST_FILES index 98e0ba5d74..60036cd09b 100644 --- a/tests/Fist/regtest-8/TEST_FILES +++ b/tests/Fist/regtest-8/TEST_FILES @@ -1,8 +1,8 @@ # GROMOS TOPOLOGY AND CONNECTIVITY TESTS -G87.inp 2 -G87_2.inp 2 -G96.inp 2 -G96_ei_scale.inp 2 +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_2.inp 2 +water_2.inp 2 1.0E-14 0.210987116850E-02 diff --git a/tests/Fist/regtest-9/TEST_FILES b/tests/Fist/regtest-9/TEST_FILES index 095aa80081..ee3e1ebb9f 100644 --- a/tests/Fist/regtest-9/TEST_FILES +++ b/tests/Fist/regtest-9/TEST_FILES @@ -1,14 +1,14 @@ # CSVR thermostat -H2O-32_NVT_CSVR_globF.inp 2 -H2O-32_NVT_CSVR_glob.inp 2 -H2O-32_NVT_CSVR_globR.inp 2 -H2O-32_NVT_CSVR_massF.inp 2 -H2O-32_NVT_CSVR_mass.inp 2 -H2O-32_NVT_CSVR_massR.inp 2 -H2O-32_NVT_CSVR_molF.inp 2 -H2O-32_NVT_CSVR_mol.inp 2 -H2O-32_NVT_CSVR_molR.inp 2 -H2O-32_NPT_CVSR.inp 2 -H2O-32_NPT_CVSR_R.inp 2 -H2O-32_NPT_CVSR_NOSE.inp 2 -H2O-32_NPT_CVSR_NOSE_R.inp 2 +H2O-32_NVT_CSVR_globF.inp 2 1.0E-14 -0.594494369558E+00 +H2O-32_NVT_CSVR_glob.inp 2 1.0E-14 -0.606158760439E+00 +H2O-32_NVT_CSVR_globR.inp 2 1.0E-14 -0.594494370364E+00 +H2O-32_NVT_CSVR_massF.inp 2 1.0E-14 -0.403115665698E+00 +H2O-32_NVT_CSVR_mass.inp 2 1.0E-14 -0.441280362084E+00 +H2O-32_NVT_CSVR_massR.inp 2 1.0E-14 -0.403115665698E+00 +H2O-32_NVT_CSVR_molF.inp 2 1.0E-14 -0.606477300601E+00 +H2O-32_NVT_CSVR_mol.inp 2 1.0E-14 -0.608903932690E+00 +H2O-32_NVT_CSVR_molR.inp 2 1.0E-14 -0.606477301121E+00 +H2O-32_NPT_CVSR.inp 2 1.0E-14 -0.599486060226E+00 +H2O-32_NPT_CVSR_R.inp 2 1.0E-14 -0.603458129778E+00 +H2O-32_NPT_CVSR_NOSE.inp 2 1.0E-14 -0.598703932963E+00 +H2O-32_NPT_CVSR_NOSE_R.inp 2 1.0E-14 -0.609158139561E+00 diff --git a/tests/Fist/regtest-excl-G/TEST_FILES b/tests/Fist/regtest-excl-G/TEST_FILES index 3fd94b65af..252c30aaf2 100644 --- a/tests/Fist/regtest-excl-G/TEST_FILES +++ b/tests/Fist/regtest-excl-G/TEST_FILES @@ -4,67 +4,67 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 +ethanol_both_rcut10.0_e1-1_v1-1___G.inp 11 1.0E-14 -0.063879789065085 +ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp 11 1.0E-14 -0.047447252649433 +ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp 11 1.0E-14 -0.041088956064663 +ethanol_both_rcut10.0_e1-1_v1-1__SG.inp 11 1.0E-14 -0.057521492659697 +ethanol_both_rcut10.0_e1-1_v1-2___G.inp 11 1.0E-14 -0.048573877255555 +ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp 11 1.0E-14 -0.032141340839903 +ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp 11 1.0E-14 -0.025787659679435 +ethanol_both_rcut10.0_e1-1_v1-2__SG.inp 11 1.0E-14 -0.042220196274469 +ethanol_both_rcut10.0_e1-1_v1-3___G.inp 11 1.0E-14 -0.045925226164509 +ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp 11 1.0E-14 -0.029492689748857 +ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp 11 1.0E-14 -0.023142340851516 +ethanol_both_rcut10.0_e1-1_v1-3__SG.inp 11 1.0E-14 -0.039574877446549 +ethanol_both_rcut10.0_e1-1_v1-4___G.inp 11 1.0E-14 -0.045839090467255 +ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp 11 1.0E-14 -0.029406554051603 +ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp 11 1.0E-14 -0.023056350669822 +ethanol_both_rcut10.0_e1-1_v1-4__SG.inp 11 1.0E-14 -0.039488887264855 +ethanol_both_rcut10.0_e1-2_v1-1___G.inp 11 1.0E-14 -0.035821910024322 +ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp 11 1.0E-14 -0.031582460516117 +ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp 11 1.0E-14 -0.027340872855647 +ethanol_both_rcut10.0_e1-2_v1-1__SG.inp 11 1.0E-14 -0.031580322453294 +ethanol_both_rcut10.0_e1-2_v1-2___G.inp 11 1.0E-14 -0.020515998214792 +ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp 11 1.0E-14 -0.016276548706587 +ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp 11 1.0E-14 -0.012039576470418 +ethanol_both_rcut10.0_e1-2_v1-2__SG.inp 11 1.0E-14 -0.016279026068066 +ethanol_both_rcut10.0_e1-2_v1-3___G.inp 11 1.0E-14 -0.017867347123746 +ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp 11 1.0E-14 -0.013627897615541 +ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp 11 1.0E-14 -0.009394257642499 +ethanol_both_rcut10.0_e1-2_v1-3__SG.inp 11 1.0E-14 -0.013633707240146 +ethanol_both_rcut10.0_e1-2_v1-4___G.inp 11 1.0E-14 -0.017781211426492 +ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp 11 1.0E-14 -0.013541761918287 +ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp 11 1.0E-14 -0.009308267460805 +ethanol_both_rcut10.0_e1-2_v1-4__SG.inp 11 1.0E-14 -0.013547717058452 +ethanol_both_rcut10.0_e1-3_v1-1___G.inp 11 1.0E-14 -0.021292989615903 +ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp 11 1.0E-14 -0.019827415407600 +ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp 11 1.0E-14 -0.018760891088475 +ethanol_both_rcut10.0_e1-3_v1-1__SG.inp 11 1.0E-14 -0.020226465296415 +ethanol_both_rcut10.0_e1-3_v1-2___G.inp 11 1.0E-14 -0.005987077806373 +ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp 11 1.0E-14 -0.004521503598070 +ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp 11 1.0E-14 -0.003459594703247 +ethanol_both_rcut10.0_e1-3_v1-2__SG.inp 11 1.0E-14 -0.004925168911187 +ethanol_both_rcut10.0_e1-3_v1-3___G.inp 11 1.0E-14 -0.003338426715327 +ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp 11 1.0E-14 -0.001872852507024 +ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp 11 1.0E-14 -0.000814275875328 +ethanol_both_rcut10.0_e1-3_v1-3__SG.inp 11 1.0E-14 -0.002279850083268 +ethanol_both_rcut10.0_e1-3_v1-4___G.inp 11 1.0E-14 -0.003252291018073 +ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp 11 1.0E-14 -0.001786716809771 +ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp 11 3e-12 -0.000728285693633 +ethanol_both_rcut10.0_e1-3_v1-4__SG.inp 11 1.0E-14 -0.002193859901574 +ethanol_both_rcut10.0_e1-4_v1-1___G.inp 11 1.0E-14 -0.013785969306490 +ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp 11 1.0E-14 -0.013785969306494 +ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp 11 1.0E-14 -0.015365331029956 +ethanol_both_rcut10.0_e1-4_v1-1__SG.inp 11 1.0E-14 -0.015365331029952 +ethanol_both_rcut10.0_e1-4_v1-2___G.inp 11 1.0E-14 0.001519942503040 +ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 11 1.0E-14 0.001519942503036 +ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp 11 1.0E-14 -0.000064034644727 +ethanol_both_rcut10.0_e1-4_v1-2__SG.inp 11 1.0E-14 -0.000064034644724 +ethanol_both_rcut10.0_e1-4_v1-3___G.inp 11 1.0E-14 0.004168593594086 +ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 11 1.0E-14 0.004168593594083 +ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 11 1.0E-14 0.002581284183192 +ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 11 1.0E-14 0.002581284183195 +ethanol_both_rcut10.0_e1-4_v1-4___G.inp 11 1.0E-14 0.004254729291340 +ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 11 1.0E-14 0.004254729291336 +ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 11 1.0E-14 0.002667274364886 +ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 11 1.0E-14 0.002667274364889 diff --git a/tests/Fist/regtest-excl-R/TEST_FILES b/tests/Fist/regtest-excl-R/TEST_FILES index f46b8fab82..c1ffa20b4d 100644 --- a/tests/Fist/regtest-excl-R/TEST_FILES +++ b/tests/Fist/regtest-excl-R/TEST_FILES @@ -4,67 +4,67 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # -ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 -ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-3__SR.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4___R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp 11 -ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp 11 +ethanol_both_rcut10.0_e1-1_v1-1___R.inp 11 3e-14 -0.067825285296427 +ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp 11 4e-14 -0.051399456590101 +ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp 11 1.0E-14 -0.041787424987134 +ethanol_both_rcut10.0_e1-1_v1-1__SR.inp 11 1.0E-14 -0.058213303930123 +ethanol_both_rcut10.0_e1-1_v1-2___R.inp 11 1.0E-14 -0.052519373486897 +ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp 11 6e-14 -0.036093544780570 +ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp 11 1.0E-14 -0.026486128601906 +ethanol_both_rcut10.0_e1-1_v1-2__SR.inp 11 1.0E-14 -0.042912007544895 +ethanol_both_rcut10.0_e1-1_v1-3___R.inp 11 1.0E-14 -0.049870722395851 +ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp 11 1.0E-14 -0.033444893689524 +ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp 11 1.0E-14 -0.023840809773987 +ethanol_both_rcut10.0_e1-1_v1-3__SR.inp 11 1.0E-14 -0.040266688716976 +ethanol_both_rcut10.0_e1-1_v1-4___R.inp 11 1.0E-14 -0.049784586698598 +ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp 11 1.0E-14 -0.033358757992271 +ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp 11 1.0E-14 -0.023754819592293 +ethanol_both_rcut10.0_e1-1_v1-4__SR.inp 11 5e-14 -0.040180698535282 +ethanol_both_rcut10.0_e1-2_v1-1___R.inp 11 1.0E-14 -0.039767406255664 +ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp 11 1.0E-14 -0.035534664456785 +ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp 11 1.0E-14 -0.028039341778118 +ethanol_both_rcut10.0_e1-2_v1-1__SR.inp 11 1.0E-14 -0.032272133723720 +ethanol_both_rcut10.0_e1-2_v1-2___R.inp 11 1.0E-14 -0.024461494446134 +ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp 11 1e-13 -0.020228752647254 +ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp 11 1.0E-14 -0.012738045392889 +ethanol_both_rcut10.0_e1-2_v1-2__SR.inp 11 1.0E-14 -0.016970837338492 +ethanol_both_rcut10.0_e1-2_v1-3___R.inp 11 1.0E-14 -0.021812843355088 +ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp 11 1.0E-14 -0.017580101556208 +ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp 11 1.0E-14 -0.010092726564970 +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_e1-3_v1-1___R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 -ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 -ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 -ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 +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 +ethanol_both_rcut10.0_e1-3_v1-1__SR.inp 11 1.0E-14 -0.020918276566842 +ethanol_both_rcut10.0_e1-3_v1-2___R.inp 11 1.0E-14 -0.009932574037716 +ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp 11 1.0E-14 -0.008473707538738 +ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp 11 1.0E-14 -0.004158063625718 +ethanol_both_rcut10.0_e1-3_v1-2__SR.inp 11 1.0E-14 -0.005616980181613 +ethanol_both_rcut10.0_e1-3_v1-3___R.inp 11 1.0E-14 -0.007283922946670 +ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp 11 1.0E-14 -0.005825056447692 +ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp 11 1.0E-14 -0.001512744797799 +ethanol_both_rcut10.0_e1-3_v1-3__SR.inp 11 1.0E-14 -0.002971661353694 +ethanol_both_rcut10.0_e1-3_v1-4___R.inp 11 1.0E-14 -0.007197787249416 +ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp 11 1.0E-14 -0.005738920750438 +ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp 11 1.0E-14 -0.001426754616104 +ethanol_both_rcut10.0_e1-3_v1-4__SR.inp 11 1.0E-14 -0.002885671172000 +ethanol_both_rcut10.0_e1-4_v1-1___R.inp 11 1.0E-14 -0.017731465537833 +ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp 11 1.0E-14 -0.017738173247161 +ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp 11 1.0E-14 -0.016063799952427 +ethanol_both_rcut10.0_e1-4_v1-1__SR.inp 11 1.0E-14 -0.016057142300378 +ethanol_both_rcut10.0_e1-4_v1-2___R.inp 11 1.0E-14 -0.002425553728303 +ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp 11 1.0E-14 -0.002432261437631 +ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp 11 1.0E-14 -0.000762503567198 +ethanol_both_rcut10.0_e1-4_v1-2__SR.inp 11 1.0E-14 -0.000755845915150 +ethanol_both_rcut10.0_e1-4_v1-3___R.inp 11 9e-12 0.000223097362743 +ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 11 1.0E-14 0.000216389653415 +ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 11 1.0E-14 0.001882815260721 +ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 11 1.0E-14 0.001889472912769 +ethanol_both_rcut10.0_e1-4_v1-4___R.inp 11 1.0E-14 0.000309233059997 +ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 11 1.0E-14 0.000302525350669 +ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 11 1.0E-14 0.001968805442415 +ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 11 1.0E-14 0.001975463094463 diff --git a/tests/Fist/regtest-gauss/TEST_FILES b/tests/Fist/regtest-gauss/TEST_FILES index 21d1513c6d..8811fa9101 100644 --- a/tests/Fist/regtest-gauss/TEST_FILES +++ b/tests/Fist/regtest-gauss/TEST_FILES @@ -8,29 +8,29 @@ # and also of gaussian ions/shells and point shells. the energy # obtained with a python script is included in the first line # of each input -gsscs-gsscs.inp 11 -gss-gsscs.inp 11 -gss-gss.inp 11 -gss-pntcs.inp 11 -pntcs-gsscs.inp 11 -pntcs-pntcs.inp 11 -pnt-gsscs.inp 11 -pnt-gss.inp 11 -pnt-pntcs.inp 11 -pnt-pnt.inp 11 +gsscs-gsscs.inp 11 1.0E-14 -0.157193249321371 +gss-gsscs.inp 11 1.0E-14 -0.178953914220066 +gss-gss.inp 11 1.0E-14 -0.141427140569007 +gss-pntcs.inp 11 1.0E-14 -0.166636417376163 +pntcs-gsscs.inp 11 1.0E-14 -0.206348926910702 +pntcs-pntcs.inp 11 1.0E-14 -0.202570939121215 +pnt-gsscs.inp 11 1.0E-14 -0.213789292944910 +pnt-gss.inp 11 1.0E-14 -0.191065289715061 +pnt-pntcs.inp 11 1.0E-14 -0.206857725628395 +pnt-pnt.inp 11 1.0E-14 -0.205901899421172 # manually checked the SR contribution to the electrostatic energy -gcd.gcd.inp 11 -gcd.pcd.inp 11 -gc_.gcd.inp 11 -gc_.gq_.inp 11 -gc_.pcd.inp 11 -g_d.g_d.inp 11 -g_d.p_d.inp 11 -pcd.gcd.inp 11 -pcd.pcd.inp 11 -pc_.gcd.inp 11 -pc_.gq_.inp 11 -pc_.pcd.inp 11 -pc_.pq_.inp 11 -p_d.g_d.inp 11 -p_d.p_d.inp 11 +gcd.gcd.inp 11 1.0E-14 -0.237489897094127 +gcd.pcd.inp 11 1.0E-14 -0.210803365501400 +gc_.gcd.inp 11 1.0E-14 -0.195304427242750 +gc_.gq_.inp 11 1.0E-14 -0.240496263356153 +gc_.pcd.inp 11 1.0E-14 -0.186788602367862 +g_d.g_d.inp 11 1.0E-14 0.002890736790409 +g_d.p_d.inp 11 1.0E-14 0.001676117356686 +pcd.gcd.inp 11 1.0E-14 -0.210803365501400 +pcd.pcd.inp 11 1.0E-14 -0.247802765044786 +pc_.gcd.inp 11 1.0E-14 -0.186788602367862 +pc_.gq_.inp 11 1.0E-14 -0.212546527552354 +pc_.pcd.inp 11 1.0E-14 -0.190337985083343 +pc_.pq_.inp 11 1.0E-14 -0.251871329336476 +p_d.g_d.inp 11 1.0E-14 0.001676117356686 +p_d.p_d.inp 11 1.0E-14 0.003912081049702 diff --git a/tests/Fist/regtest-opt/TEST_FILES b/tests/Fist/regtest-opt/TEST_FILES index 089c356f95..3f70a824fc 100644 --- a/tests/Fist/regtest-opt/TEST_FILES +++ b/tests/Fist/regtest-opt/TEST_FILES @@ -4,41 +4,41 @@ # for details see cp2k/tools/do_regtest # # Geometry optimisation -geo_opt_bfgs.inp 11 -geo_opt_cg_2pnt.inp 11 2e-14 +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_lbfgs.inp 11 +geo_opt_lbfgs.inp 11 1.0E-14 -35.282422125160856 # Direct cell optimisation (combined geometry and cell optimiser) -cell_opt_direct_bfgs.inp 11 +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 optimisation cell_opt_bfgs_geo_opt_bfgs.inp 11 cell_opt_bfgs_geo_opt_lbfgs.inp 11 8e-10 -cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp 11 1e-11 +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 # Geometry optimisation using core-shell models -cs_geo_opt_bfgs.inp 11 +cs_geo_opt_bfgs.inp 11 1.0E-14 -34.165775691654950 cs_geo_opt_cg_2pnt.inp 11 -cs_geo_opt_cg_fit.inp 11 -cs_geo_opt_cg_gold.inp 11 +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 # Direct cell optimisation using core-shell models -cs_cell_opt_direct_bfgs.inp 11 -cs_cell_opt_direct_cg_2pnt.inp 11 -cs_cell_opt_direct_cg_gold.inp 11 5e-11 +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 # Cell optimisation using core-shell models -cs_cell_opt_bfgs_geo_opt_bfgs.inp 11 +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 # Test parsing of products -mc_cs_geo_opt_lbfgs.inp 11 2e-14 +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 diff --git a/tests/Fist/regtest-plumed2/TEST_FILES b/tests/Fist/regtest-plumed2/TEST_FILES index cf5ce7c0e5..853bf7cf91 100644 --- a/tests/Fist/regtest-plumed2/TEST_FILES +++ b/tests/Fist/regtest-plumed2/TEST_FILES @@ -5,4 +5,4 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -water.inp 11 +water.inp 11 1.0E-14 -0.000549916245559 diff --git a/tests/Fist/regtest-pol/TEST_FILES b/tests/Fist/regtest-pol/TEST_FILES index be9282aec5..3e66c870c9 100644 --- a/tests/Fist/regtest-pol/TEST_FILES +++ b/tests/Fist/regtest-pol/TEST_FILES @@ -5,18 +5,18 @@ # for details see cp2k/tools/do_regtest # # dang-chang model -H2O-dimer-dangchang.inp 2 +H2O-dimer-dangchang.inp 2 1.0E-14 -0.707149464407E-02 H2OandI-dangchang.inp 2 -deca_cg.inp 11 +deca_cg.inp 11 1.0E-14 -0.710872118265617 deca_sc.inp 11 2e-14 -ethanol_cg.inp 11 -ethanol_sc.inp 11 +ethanol_cg.inp 11 1.0E-14 -0.092377428773621 +ethanol_sc.inp 11 1.0E-14 -0.092377428770884 nacl_cg.inp 11 nacl_sc.inp 11 -quartz_cg.inp 2 -quartz_sc.inp 2 +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 -flibe.inp 2 -fli_small1.inp 11 -fli_small2.inp 11 -fli_small3.inp 11 +flibe.inp 2 1.0E-14 -0.117512040363E+01 +fli_small1.inp 11 1.0E-14 1.310083443876858 +fli_small2.inp 11 1.0E-14 -0.280532103030175 +fli_small3.inp 11 1.0E-14 -0.204261021617205 diff --git a/tests/MC/regtest/TEST_FILES b/tests/MC/regtest/TEST_FILES index 17242c7b08..3533c5a6ef 100644 --- a/tests/MC/regtest/TEST_FILES +++ b/tests/MC/regtest/TEST_FILES @@ -6,30 +6,30 @@ # for details see cp2k/tools/do_regtest # # QS MC test for volume moves and the ref_cell on water -MC_QS.inp 6 +MC_QS.inp 6 1.0E-14 -51.34321651 # binary Ar/water GEMC constant pressure simulation...requires an input # file for each of the two simulation boxes...constant pressure means each # box can change volume independently...uses FIST and the biasing potential # (bias_template.inp, which is also used for canonical_bias.inp) -GEMC_NpT_box1.inp 6 +GEMC_NpT_box1.inp 6 1.0E-14 0.49837578 # same as GEMC_NpT_box1.inp, except performs a canonical Gibbs simulation... # this means the overall volume of the system is constant, so an attempt # to make one box smaller makes the other box larger...this is the only # choice for a one component system with the Gibbs ensemble -GEMC_NVT_box1.inp 6 +GEMC_NVT_box1.inp 6 1.0E-14 0.49834012 # same as GEMC_NVT_box1.inp, except tests molecule swaps between boxes # instead of volume moves -GEMC_swap_box1.inp 6 +GEMC_swap_box1.inp 6 1.0E-14 0.58129066 # a simple canonical (constant NVT) simulation on the binary water/argon # system...uses translations, rotations, and bond length/angle changes, # but the last one only for water...uses FIST -canonical.inp 6 +canonical.inp 6 1.0E-14 0.52222913 # same as canonical.inp, but this uses a biasing potential (found in # bias_template.inp)...performs a series of moves with the biasing # potential before correcting with the "real" potential -canonical_bias.inp 6 +canonical_bias.inp 6 1.0E-14 0.40468169 # computes the second virial coefficient of SCP/E water at 300.0 K -virial.inp 12 +virial.inp 12 1.0E-14 -.354382E+03 # does a hybrid Monte Carlo simulation on classical argon at 70.0 K # there are no other types of MC moves in this simulation -hmc.inp 6 +hmc.inp 6 1.0E-14 -2.49648316 diff --git a/tests/NEB/regtest-1/TEST_FILES b/tests/NEB/regtest-1/TEST_FILES index 6ed7c65f4f..25b68d8243 100644 --- a/tests/NEB/regtest-1/TEST_FILES +++ b/tests/NEB/regtest-1/TEST_FILES @@ -4,6 +4,6 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest 2gly_B-NEB.inp 10 3e-11 -2gly_CI-NEB.inp 10 5e-12 +2gly_CI-NEB.inp 10 5e-12 -0.18925537289823 2gly_EB-NEB.inp 10 2e-13 -2gly_IT-NEB.inp 10 7e-12 +2gly_IT-NEB.inp 10 7e-12 0.38518828458623 diff --git a/tests/NEB/regtest-3/TEST_FILES b/tests/NEB/regtest-3/TEST_FILES index 972b5ced3b..aac49ef970 100644 --- a/tests/NEB/regtest-3/TEST_FILES +++ b/tests/NEB/regtest-3/TEST_FILES @@ -4,4 +4,4 @@ # 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-res.inp 10 7e-12 +2gly_IT-NEB-res.inp 10 7e-12 0.38518828458623 diff --git a/tests/Pimd/TEST_FILES b/tests/Pimd/TEST_FILES index 30cfeebb4b..e7bc22ab2e 100644 --- a/tests/Pimd/TEST_FILES +++ b/tests/Pimd/TEST_FILES @@ -1,16 +1,16 @@ # 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_pint_fist_nose.inp 9 -h2o_pint_fist_nose_restart.inp 9 -h2o_pint_qs_nve.inp 9 -h2o_pint_qs_nose.inp 9 +h2o_pint_fist_nose.inp 9 1.0E-14 1.0721132870718006E-002 +h2o_pint_fist_nose_restart.inp 9 1.0E-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 he32_only.inp 40 he32_only_restart.inp 40 2e-14 water-in-helium.inp 9 7e-14 water-in-helium-restart.inp 9 6e-14 -w512_pint_nose.inp 9 8e-14 -w512_pint_gle.inp 9 3e-13 -centroid_velocity_init.inp 9 +w512_pint_nose.inp 9 8e-14 9.5780711530210407 +w512_pint_gle.inp 9 3e-13 -3.5646497002020765 +centroid_velocity_init.inp 9 1.0E-14 0.32999751991202331 he32_density.inp 40 diff --git a/tests/QMMM/DFTB/regtest/TEST_FILES b/tests/QMMM/DFTB/regtest/TEST_FILES index cc1f8bfc12..18321ac57e 100644 --- a/tests/QMMM/DFTB/regtest/TEST_FILES +++ b/tests/QMMM/DFTB/regtest/TEST_FILES @@ -6,8 +6,8 @@ # QM/MM wdim_scc.inp 1 wdim_nonscc.inp 1 -wdimmc_scc.inp 1 -wdimmc_nonscc.inp 1 +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 diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 570cc19a68..910936ffe6 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -5,25 +5,25 @@ # for details see cp2k/tools/do_regtest # QM/MM Ar-qmmm.inp 1 2e-13 -H2O-qmmm-gauss-1.inp 1 -H2O-qmmm-gauss-2.inp 1 3e-14 +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-4.inp 7 -H2O-qmmm-gauss-5.inp 1 3e-14 -H2O-qmmm-gauss-6.inp 1 -H2O-qmmm-gauss-7.inp 1 -H2O-qmmm-gauss-8.inp 1 +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-10.inp 1 -H2O-qmmm-gauss-11.inp 7 +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-13.inp 1 2e-13 -H2O-qmmm-none-1.inp 7 -H2O-qmmm-gauss-14.inp 7 -H2O-qmmm-gauss-15.inp 7 -H2O-qmmm-gauss-16.inp 7 -H2O-qmmm-gauss-17.inp 7 -H2O-qmmm-gauss-18.inp 7 -H2O-qmmm-gauss-19.inp 7 -H2O-qmmm-none-force-mixing-1.inp 1 -H2O-qmmm-gauss-force-mixing-1.inp 1 +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 +H2O-qmmm-gauss-15.inp 7 1.0E-14 -17.1591059585 +H2O-qmmm-gauss-16.inp 7 1.0E-14 -17.1808130385 +H2O-qmmm-gauss-17.inp 7 1.0E-14 -17.1808263887 +H2O-qmmm-gauss-18.inp 7 1.0E-14 -17.4328106395 +H2O-qmmm-gauss-19.inp 7 1.0E-14 -17.4328106395 +H2O-qmmm-none-force-mixing-1.inp 1 1.0E-14 -33.47241414134169 +H2O-qmmm-gauss-force-mixing-1.inp 1 1.0E-14 -50.19552620359779 diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES index e977b617bd..3c1eb730be 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -7,17 +7,17 @@ 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-5.inp 1 3e-14 +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-7.inp 1 8e-14 -H2O-qmmm-gauss-14-geep-8.inp 1 +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-10.inp 1 3e-14 +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-12.inp 1 5e-14 -H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -H2O-qmmm-gauss-14-geep-16.inp 1 +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 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 648bd586ca..37af1d124f 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -4,20 +4,20 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #GEEP library for S-WAVE expansion -H2O-qmmm-gauss-14-geep-2.inp 1 2e-14 +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-4.inp 1 4e-14 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 +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 H2O-qmmm-gauss-14-geep-7.inp 1 2e-14 -H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 +H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941 H2O-qmmm-gauss-14-geep-9.inp 1 -H2O-qmmm-gauss-14-geep-10.inp 1 -H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 +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-14.inp 1 3e-14 -H2O-qmmm-gauss-14-geep-15.inp 1 -H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 +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 +H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525 +H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 2ef2cbd260..dd81de3688 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -16,9 +16,9 @@ C4H10-qmmm-gauss-9.inp 7 C4H10-qmmm-gauss-10.inp 7 C4H10-qmmm-gauss-11.inp 7 C11H24-qmmm-gauss-0.inp 7 -sio2-qmmm-gauss-1.inp 1 7e-14 +sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602647620707 sio2-qmmm-gauss-2.inp 1 2e-14 -sio2-qmmm-gauss-3.inp 1 3e-14 +sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714101493734 constr.inp 7 7e-12 # different parallel scheme C4H10-qmmm-gauss-12.inp 1 1E-13 @@ -26,4 +26,4 @@ C4H10-qmmm-gauss-12.inp 1 1E-13 constr_hb_mm.inp 1 7e-14 constr_hb_qm.inp 1 8e-14 #constraints -water_3_dist.inp 2 +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 78bd2e1c7e..7560bbb37a 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #Periodic calculation -crys_per_qmmm.inp 1 7e-12 +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 # none calculation + periodic -> switch off periodic @@ -13,4 +13,4 @@ crys_per_qmmm_none.inp 1 7e-12 acn-qmmm-re.inp 1 1e-12 # check a qm/mm nasty topology acn-conn-1.inp 1 2e-10 -wat_nacl.inp 11 8e-14 +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 8c0e3e5ba3..3645cc0f95 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -C11H24-qmmmgapwall-gauss-0.inp 1 +C11H24-qmmmgapwall-gauss-0.inp 1 1.0E-14 -156.88271046728136 C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -H2O-qmmm-gapw-fdbg.inp 1 4e-14 +H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008 H2O-qmmm-hfx.inp 2 diff --git a/tests/QMMM/QS/regtest-image/TEST_FILES b/tests/QMMM/QS/regtest-image/TEST_FILES index e604fc4041..a7268ac466 100644 --- a/tests/QMMM/QS/regtest-image/TEST_FILES +++ b/tests/QMMM/QS/regtest-image/TEST_FILES @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Cu-H2-qmmm-image-1.inp 1 4e-12 +Cu-H2-qmmm-image-1.inp 1 4e-12 -1.11673069976103 Cu-H2-qmmm-image-2.inp 1 3e-12 -Cu-H2-qmmm-image-3.inp 1 4e-12 +Cu-H2-qmmm-image-3.inp 1 4e-12 -1.11673069976121 Cu-H2-qmmm-image-4.inp 1 diff --git a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES index 00a8ad2fd9..9e7661591d 100644 --- a/tests/QMMM/SE/regtest-force-mixing/TEST_FILES +++ b/tests/QMMM/SE/regtest-force-mixing/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Lysozyme_small_NVT.inp 2 +Lysozyme_small_NVT.inp 2 1.0E-14 -0.664207876421E+03 tyrosine_NVT.inp 2 diff --git a/tests/QMMM/SE/regtest/TEST_FILES b/tests/QMMM/SE/regtest/TEST_FILES index 31c8501cad..fb1fac45d5 100644 --- a/tests/QMMM/SE/regtest/TEST_FILES +++ b/tests/QMMM/SE/regtest/TEST_FILES @@ -4,24 +4,24 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -water_3.inp 2 -mol.inp 2 -h2_dbg_0.inp 2 -h2_dbg_1.inp 2 -h2_dbg_-2_2.inp 3 -h2_dbg_-2.inp 3 -water_3_fdbg.inp 3 -water_3_fdbg_inv.inp 3 -water_3_full.inp 7 -water_3_full_num.inp 7 +water_3.inp 2 1.0E-14 -0.127773471727E+02 +mol.inp 2 1.0E-14 -0.713831957463E+02 +h2_dbg_0.inp 2 1.0E-14 -0.752127006152E-02 +h2_dbg_1.inp 2 1.0E-14 0.744910443617E-01 +h2_dbg_-2_2.inp 3 1.0E-14 -316.51427641772011 +h2_dbg_-2.inp 3 1.0E-14 -14.74473538369448 +water_3_fdbg.inp 3 1.0E-14 -348.94150458005100 +water_3_fdbg_inv.inp 3 1.0E-14 -352.12828908277055 +water_3_full.inp 7 1.0E-14 -12.8190719912 +water_3_full_num.inp 7 1.0E-14 -12.8190719693 #QMMM Walls -water_3_NOwalls.inp 2 -water_3_walls.inp 2 -water_3_walls_q.inp 2 -zwitt.inp 2 6e-12 +water_3_NOwalls.inp 2 1.0E-14 -0.127907027267E+02 +water_3_walls.inp 2 1.0E-14 -0.127764135533E+02 +water_3_walls_q.inp 2 1.0E-14 -0.127866977452E+02 +zwitt.inp 2 6e-12 -0.336338875788E+02 #QMMM thermostat regions -mol_CSVR_gen1.inp 2 -mol_CSVR_gen2.inp 2 -mol_CSVR_gen3.inp 2 +mol_CSVR_gen1.inp 2 1.0E-14 -0.376904929147E+02 +mol_CSVR_gen2.inp 2 1.0E-14 -0.376750907406E+02 +mol_CSVR_gen3.inp 2 1.0E-14 -0.377007451987E+02 #Spherical cutoff -mol_sph_cut.inp 2 +mol_sph_cut.inp 2 1.0E-14 -0.707096968263E+02 diff --git a/tests/QMMM/SE/regtest_2/TEST_FILES b/tests/QMMM/SE/regtest_2/TEST_FILES index 549907a007..defb198413 100644 --- a/tests/QMMM/SE/regtest_2/TEST_FILES +++ b/tests/QMMM/SE/regtest_2/TEST_FILES @@ -4,13 +4,13 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -nh3_g4x6_excl_mm.inp 2 -nh3_g4x6_excl_qm.inp 2 -water_colv_excl_mm.inp 2 -water_colv_excl_qm.inp 2 -water_fixd_excl_mm.inp 2 -water_fixd_excl_qm.inp 2 -water_g3x3_excl_mm.inp 2 -water_g3x3_excl_qm.inp 2 +nh3_g4x6_excl_mm.inp 2 1.0E-14 -0.913069017786E+01 +nh3_g4x6_excl_qm.inp 2 1.0E-14 -0.913127863162E+01 +water_colv_excl_mm.inp 2 1.0E-14 -0.128071776255E+02 +water_colv_excl_qm.inp 2 1.0E-14 -0.128078086386E+02 +water_fixd_excl_mm.inp 2 1.0E-14 -0.128094856912E+02 +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 diff --git a/tests/QS/regtest-admm-1/TEST_FILES b/tests/QS/regtest-admm-1/TEST_FILES index c0cc2f5d2c..1a4ab2ec12 100644 --- a/tests/QS/regtest-admm-1/TEST_FILES +++ b/tests/QS/regtest-admm-1/TEST_FILES @@ -4,5 +4,5 @@ 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-NONE_OT_OFF.inp 1 2e-14 +CH3-BP-NONE_OT_OFF.inp 1 2e-14 -7.39804794174094 H2O-admm-emd.inp 2 diff --git a/tests/QS/regtest-admm-2/TEST_FILES b/tests/QS/regtest-admm-2/TEST_FILES index 7751c84a18..0305ba7f6a 100644 --- a/tests/QS/regtest-admm-2/TEST_FILES +++ b/tests/QS/regtest-admm-2/TEST_FILES @@ -2,6 +2,6 @@ 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 -CH4-BP-MO_DIAG.inp 1 2e-13 -CH4-BP-MO_NO_DIAG.inp 1 2e-13 -CH4-BP-NONE.inp 1 2e-13 +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 f549546b11..a8e9a0896c 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-CAUCHY_SUBSPACE.inp 1 2e-13 -CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -CH4-BP-CAUCHY.inp 1 2e-13 -CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 +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 diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index e61a5a0786..c9025733fe 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 -2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 +2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448824591 2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 +2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448824591 MD-1.inp 1 7e-13 MD-2_OT.inp 1 1E-10 MD-2_no_OT.inp 1 diff --git a/tests/QS/regtest-admm-qps/TEST_FILES b/tests/QS/regtest-admm-qps/TEST_FILES index e32ad1bc30..1101bbfc1e 100644 --- a/tests/QS/regtest-admm-qps/TEST_FILES +++ b/tests/QS/regtest-admm-qps/TEST_FILES @@ -3,8 +3,8 @@ # see regtest/TEST_FILES CH4-ADMMS-stress-tensor-analytical.inp 1 1e-11 CH4-ADMMS-stress-tensor-numerical.inp 1 9e-10 -H2O-ADMMP-OPTX.inp 1 1e-13 -H2O-ADMMS.inp 1 1e-13 -H2O-ADMMQ_debug_forces.inp 1 1e-13 -O2-triplett-ADMMP-debug_forces.inp 1 1e-13 -O2-triplett-ADMMS.inp 1 1e-10 +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 +O2-triplett-ADMMP-debug_forces.inp 1 1e-13 -28.66538183257266 +O2-triplett-ADMMS.inp 1 1e-10 -31.21968910682203 diff --git a/tests/QS/regtest-all-electron/TEST_FILES b/tests/QS/regtest-all-electron/TEST_FILES index 4f82afa925..3f8b81e7ff 100644 --- a/tests/QS/regtest-all-electron/TEST_FILES +++ b/tests/QS/regtest-all-electron/TEST_FILES @@ -1,3 +1,3 @@ -H2O-xrd.inp 26 -H2O-rhotot-cube.inp 27 -NO2-rhotot-cube.inp 28 +H2O-xrd.inp 26 1.0E-14 -9.9999991403 +H2O-rhotot-cube.inp 27 1.0E-14 -9.9999990366 +NO2-rhotot-cube.inp 28 1.0E-14 -1.0000002244 diff --git a/tests/QS/regtest-almo-1/TEST_FILES b/tests/QS/regtest-almo-1/TEST_FILES index 7898a58531..166189a204 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 4e-14 almo-guess.inp 11 7e-14 almo-scf.inp 11 8e-14 -almo-d.inp 11 2e-12 +almo-d.inp 11 2e-12 -85.963926462173887 diff --git a/tests/QS/regtest-almo-2/TEST_FILES b/tests/QS/regtest-almo-2/TEST_FILES index 6b6b1a5c37..f75ffe33d3 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-13 almo-no-deloc.inp 11 1e-13 -FH-chain.inp 11 1e-13 -ion-pair.inp 11 1e-13 +FH-chain.inp 11 1e-13 -98.108320042661006 +ion-pair.inp 11 1e-13 -115.006279152672761 LiF.inp 11 3e-13 diff --git a/tests/QS/regtest-bs/TEST_FILES b/tests/QS/regtest-bs/TEST_FILES index 0f82374479..284d7a8b70 100644 --- a/tests/QS/regtest-bs/TEST_FILES +++ b/tests/QS/regtest-bs/TEST_FILES @@ -4,7 +4,7 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # tests simmetry breaking in initialization for spin polarized systems -cu2cl6_m1_std.inp 1 2e-11 +cu2cl6_m1_std.inp 1 2e-11 -183.77479423001031 cu2cl6_m3_std.inp 1 8e-11 -cu2cl6_m1_clp6cud9.inp 1 5e-13 -cu2cl6_m3_clp6cud9.inp 1 5e-13 +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 1a6a9295c5..97bb7f0ca5 100644 --- a/tests/QS/regtest-chi-1/TEST_FILES +++ b/tests/QS/regtest-chi-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 -H2O-chi-gpw-1.inp 16 -H2O-chi-gpw-2.inp 16 +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 1e-04 O2-uks-chi-gpw-2.inp 16 8e-05 diff --git a/tests/QS/regtest-dft-filtermat/TEST_FILES b/tests/QS/regtest-dft-filtermat/TEST_FILES index a326415cc9..26b91795bc 100644 --- a/tests/QS/regtest-dft-filtermat/TEST_FILES +++ b/tests/QS/regtest-dft-filtermat/TEST_FILES @@ -1,2 +1,2 @@ -Si_bulk8.inp 11 1e-13 -Si_bulk8-2.inp 11 1e-13 +Si_bulk8.inp 11 1e-13 -31.297787594362074 +Si_bulk8-2.inp 11 1e-13 -31.297787594362074 diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES index 95d089e89f..1cd12cc280 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-1/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 -ch4-ch4-gpw-vdw.inp 11 7e-14 +ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052090388 # -dftd2_t1.inp 33 -dftd2_t2.inp 33 -dftd2_t3.inp 33 -dftd2_t4.inp 33 -dftd3_t1.inp 33 -dftd3_t2.inp 33 -dftd3_t3.inp 33 +dftd2_t1.inp 33 1.0E-14 -0.00291071418172 +dftd2_t2.inp 33 1.0E-14 -0.00000858060151 +dftd2_t3.inp 33 1.0E-14 -0.00013165830869 +dftd2_t4.inp 33 1.0E-14 -0.02785607360072 +dftd3_t1.inp 33 1.0E-14 -0.00147685198763 +dftd3_t2.inp 33 1.0E-14 -0.00006282724676 +dftd3_t3.inp 33 1.0E-14 -0.00021589916767 diff --git a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES index b56f61839f..266383835a 100644 --- a/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-2/TEST_FILES @@ -1,13 +1,13 @@ -dftd3_t4.inp 33 -dftd3_t5.inp 33 -dftd3_t6.inp 7 -dftd3_t7.inp 7 -dftd3_t8.inp 33 +dftd3_t4.inp 33 1.0E-14 -0.02291187959729 +dftd3_t5.inp 33 1.0E-14 -0.00012095226817 +dftd3_t6.inp 7 1.0E-14 -84.2986351038 +dftd3_t7.inp 7 1.0E-14 -84.2986246165 +dftd3_t8.inp 33 1.0E-14 -0.00115792430779 # -dftd3_t9.inp 33 -dftd3_t10.inp 33 +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_t12.inp 33 +dftd3_t12.inp 33 1.0E-14 -0.00117305939062 # argon01.inp 1 3e-13 argon02.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 49f7495c96..9822741969 100644 --- a/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-3/TEST_FILES @@ -1,16 +1,16 @@ -argon05.inp 1 4e-13 -argon06.inp 1 4e-13 -argon07.inp 1 5e-13 -argon08.inp 1 4e-13 -argon09.inp 1 4e-13 -argon10.inp 1 3e-13 +argon05.inp 1 4e-13 -85.03330689863475 +argon06.inp 1 4e-13 -85.19494678038042 +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 # beef functional -argon-beef.inp 1 4e-13 +argon-beef.inp 1 4e-13 -42.46387599666736 # BJ -dftd3bj_t1.inp 33 -dftd3bj_t2.inp 33 -dftd3bj_t3.inp 33 -dftd3bj_t4.inp 7 +dftd3bj_t1.inp 33 1.0E-14 -0.00355123783846 +dftd3bj_t2.inp 33 1.0E-14 -0.05897808570153 +dftd3bj_t3.inp 33 1.0E-14 -0.00112433648565 +dftd3bj_t4.inp 7 1.0E-14 -84.2983391146 diff --git a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES index 6a961959a6..7b2ac31b00 100644 --- a/tests/QS/regtest-dm-ls-scf-1/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-1/TEST_FILES @@ -12,6 +12,6 @@ H2-big-11.inp 11 4e-07 H2-big-12.inp 11 2e-13 H2O-32-se-ls-2.inp 11 1e-12 H2-big-nimages.inp 11 2e-13 -H2O-32-dftb-ls-2.inp 11 -H2O-32-dftb-ls-2-2.inp 11 -H2O-32-dftb-ls-3.inp 11 +H2O-32-dftb-ls-2.inp 11 1.0E-14 -32.574187904318592 +H2O-32-dftb-ls-2-2.inp 11 1.0E-14 -32.566468134924584 +H2O-32-dftb-ls-3.inp 11 1.0E-14 -65.156509802615773 diff --git a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES index ae9940abd9..03d25a8677 100644 --- a/tests/QS/regtest-dm-ls-scf-2/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-2/TEST_FILES @@ -1,4 +1,4 @@ -H2O-32-dftb-ls-4.inp 11 +H2O-32-dftb-ls-4.inp 11 1.0E-14 -65.156510081939558 ace_ala_nme_pm6_01.inp 11 7e-14 ace_ala_nme_pm6_02.inp 11 6e-14 ace_ala_nme_pm6_03.inp 11 6e-14 @@ -11,6 +11,6 @@ ace_ala_nme_pm6_09.inp 11 2e-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 -H2O-32-dftb-trs4.inp 11 -H2O-32-dftb-ls-5.inp 11 -H2O-32-dftb-ls-6.inp 11 +H2O-32-dftb-trs4.inp 11 1.0E-14 -32.574189343452822 +H2O-32-dftb-ls-5.inp 11 1.0E-14 -65.156509314841770 +H2O-32-dftb-ls-6.inp 11 1.0E-14 -65.156510081939558 diff --git a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index fbffdf42e2..ec692f35a9 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,10 +1,10 @@ -H2O-32-dftb-ls-7.inp 11 -H2O-32-dftb-ls-8.inp 11 -H2O-32-dftb-trs4-dyn.inp 11 +H2O-32-dftb-ls-7.inp 11 1.0E-14 -65.156510080779526 +H2O-32-dftb-ls-8.inp 11 1.0E-14 -65.156510021980381 +H2O-32-dftb-trs4-dyn.inp 11 1.0E-14 -32.574189343452822 H2_curvy-1.inp 11 1e-13 H2_curvy-2.inp 11 1e-13 H2_curvy-3.inp 11 1e-13 -H2O-chebyshev-01.inp 11 +H2O-chebyshev-01.inp 11 1.0E-14 -32.574187904318592 H2O-dft-ecube.inp 11 1e-13 H2O-dipole.inp 39 H2O-restart-write.inp 11 1e-13 @@ -12,7 +12,7 @@ H2O-restart-read.inp 11 3e-13 H2O-restart-read-curvy.inp 11 8e-14 H2O-curvy-prop.inp 11 1e-13 H2O-dftb-tc2-1.inp 11 1e-13 -H2O-dftb-tc2-2.inp 11 1e-13 +H2O-dftb-tc2-2.inp 11 1e-13 -65.156510244776712 ch4_DIIS-TRS4.inp 11 cho_DIIS-TRS4.inp 11 C_TRS4.inp 11 2e-04 diff --git a/tests/QS/regtest-double-hybrid-3/TEST_FILES b/tests/QS/regtest-double-hybrid-3/TEST_FILES index 82baeddd76..04ac927c22 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 -CH3_B2PLYP_allelec.inp 11 3e-13 +CH3_B2PLYP_allelec.inp 11 3e-13 -39.776989558289102 diff --git a/tests/QS/regtest-elpa/TEST_FILES b/tests/QS/regtest-elpa/TEST_FILES index 4bc8bc247b..387317b9b5 100644 --- a/tests/QS/regtest-elpa/TEST_FILES +++ b/tests/QS/regtest-elpa/TEST_FILES @@ -1 +1 @@ -H2.inp 11 2e-14 +H2.inp 11 2e-14 -1.057694740362194 diff --git a/tests/QS/regtest-gapw-1/TEST_FILES b/tests/QS/regtest-gapw-1/TEST_FILES index e2a375877c..62141513e7 100644 --- a/tests/QS/regtest-gapw-1/TEST_FILES +++ b/tests/QS/regtest-gapw-1/TEST_FILES @@ -5,17 +5,17 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 8e-14 -CO_xastphh.inp 1 1e-13 -CO_xastphh_r.inp 1 5e-14 -CO_xastpfh.inp 1 6e-14 +CO.inp 1 8e-14 -110.24233126964519 +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_broy_gapw_all.inp 1 1e-13 -c8_broy_gapw_all_xashh.inp 1 2e-11 +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 +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 diff --git a/tests/QS/regtest-gapw-2/TEST_FILES b/tests/QS/regtest-gapw-2/TEST_FILES index 674648813b..37793081eb 100644 --- a/tests/QS/regtest-gapw-2/TEST_FILES +++ b/tests/QS/regtest-gapw-2/TEST_FILES @@ -6,9 +6,9 @@ # tests GAPW GTH and ALL # High-spin restricted open Kohn-Sham Li-ROKS.inp 1 3e-14 -NO2-ROKS.inp 1 +NO2-ROKS.inp 1 1.0E-14 -203.77833570927365 # Level-shifting for ROKS C-levelshift.inp 1 1e-13 # Check restart for nmo = 0 -H2-pbe-restart-run.inp 1 6e-13 -H2-pbe-restart-rerun.inp 1 7e-13 +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 8c5b21041e..236e9feae5 100644 --- a/tests/QS/regtest-gapw-3/TEST_FILES +++ b/tests/QS/regtest-gapw-3/TEST_FILES @@ -5,9 +5,9 @@ # for details see cp2k/tools/do_regtest # tests GAPW GTH and ALL #XAS -CO.inp 1 2e-12 -CO_xastpxhh.inp 1 1e-10 -CO_xastpval.inp 1 3e-11 +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 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index c67db48a8d..57dcf33a16 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -7,17 +7,17 @@ #XAS CO.inp 1 CO_xastpxfh.inp 1 8e-10 -CO_xastpxfh_locall.inp 1 4e-12 -CO_xastpxfh_150Ry.inp 1 2e-12 +CO_xastpxfh_locall.inp 1 4e-12 -92.76703520816123 +CO_xastpxfh_150Ry.inp 1 2e-12 -92.83674249641638 #bug fix gpw_type -H2O_gpw.inp 1 2e-13 +H2O_gpw.inp 1 2e-13 -17.10774257571033 #bug fix perdew_zunger -Ne-BP.inp 1 +Ne-BP.inp 1 1.0E-14 -128.04346039645392 # mixed GPW/FULL_GAPW run -H2O_gpw_full_gapw.inp 1 2e-13 -H2O_Onopaw.inp 1 2e-13 +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_Hnopaw_pp.inp 1 2e-12 +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 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 6a820278de..273a733cd6 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -6,31 +6,31 @@ # tests GAPW GTH and ALL H2O-gapw-gth.inp 1 3e-14 H2O-gapw-all.inp 1 -H2O-gapw-all_localize.inp 23 -H2O-gapw-all_localize_crazy.inp 23 +H2O-gapw-all_localize.inp 23 1.0E-14 7.0288209649 +H2O-gapw-all_localize_crazy.inp 23 1.0E-14 7.0288209644 H2O-gapw-all_loc_list.inp 23 2e-10 -H2O-gapwxc-gth.inp 1 2e-13 +H2O-gapwxc-gth.inp 1 2e-13 -17.16421780562204 # test with presence of soft S H2S-gapw.inp 1 9e-14 # tests GAPW 6-311++G(3df,3pd) HF_gapw_all_LB.inp 1 4e-13 # tests GAPW 6-311++G(3df,3pd) and LSD -OF_gapw_all_lsd_LB.inp 1 9e-14 +OF_gapw_all_lsd_LB.inp 1 9e-14 -174.10093736583187 # keep special case alive H-gapw-all.inp 1 2e-13 # test the full_all with LSD and GAPW -He2-all.inp 1 3e-13 -He2-all-md.inp 1 2e-13 +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 # localization with non orthorhombic cell -H2O-gapw-all_noortho.inp 1 -H2O-gapw-all_localize_noortho.inp 23 3e-11 -H2O-gapw-all_localize_crazy_noortho.inp 23 +H2O-gapw-all_noortho.inp 1 1.0E-14 -75.88145710711659 +H2O-gapw-all_localize_noortho.inp 23 3e-11 7.0317611595 +H2O-gapw-all_localize_crazy_noortho.inp 23 1.0E-14 7.0317611684 # TPSS functional -Be_GAPW.inp 1 7e-13 +Be_GAPW.inp 1 7e-13 -14.78551249375846 # Single atom isolated function -Na_atom.inp 1 5e-13 +Na_atom.inp 1 5e-13 -154.80563524480456 # h2o_dist.inp 1 3e-13 H2S-gapw-gop.inp 1 2e-13 diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES index 605ff0567a..d9319a68c5 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/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 -Ar.inp 1 3e-13 -NO2_lsd.inp 1 5e-14 +Ar.inp 1 3e-13 -21.04944232945006 +NO2_lsd.inp 1 5e-14 -41.80953286582599 #QS -Ar-2.inp 1 3e-13 -Ar-3.inp 1 7e-13 +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 -Ar-4.inp 1 4e-13 -Ar-5.inp 1 4e-13 -pyridine.inp 1 2e-13 -Ar-12.inp 1 +Ar-4.inp 1 4e-13 -21.02354170107187 +Ar-5.inp 1 4e-13 -20.99356122928001 +pyridine.inp 1 2e-13 -57.88808974545670 +Ar-12.inp 1 1.0E-14 -20.98454532826576 # these should in fact have all 'identical' energies -Ar-6.inp 1 2e-13 -Ar-7.inp 1 2e-13 -Ar-8.inp 1 2e-13 +Ar-6.inp 1 2e-13 -63.10192149441763 +Ar-7.inp 1 2e-13 -63.10192149441760 +Ar-8.inp 1 2e-13 -63.10192149441760 # -Ar-9.inp 1 2e-13 +Ar-9.inp 1 2e-13 -63.29915445065510 Ar-10.inp 1 2e-13 Ar-11.inp 1 2e-13 # b97grimme and electronic kineitc energy @@ -28,39 +28,39 @@ Ar-13.inp 1 8e-13 K2.inp 1 1e-12 H2.inp 1 # printing of structure data -H2O-geoopt.inp 1 4e-14 -H2O-fixed.inp 1 -h2o_dip_berry.inp 17 -h2o_dip_iso.inp 17 +H2O-geoopt.inp 1 4e-14 -17.15265558923487 +H2O-fixed.inp 1 1.0E-14 -17.15247383311388 +h2o_dip_berry.inp 17 1.0E-14 2.91646264 +h2o_dip_iso.inp 17 1.0E-14 2.88539712 #pre-processor H2-inpp.inp 0 # vdW correction -vdW_PP_GRIMME.inp 33 +vdW_PP_GRIMME.inp 33 1.0E-14 -0.00291071418172 # core_ppl on grid -core_pp_1.inp 1 8e-14 -core_pp_2.inp 1 3e-14 +core_pp_1.inp 1 8e-14 -17.06757315994577 +core_pp_2.inp 1 3e-14 -16.52445513774770 # vdW correction -vdW_PP_GRIMME_p1.inp 33 -vdW_PP_GRIMME_p2.inp 33 +vdW_PP_GRIMME_p1.inp 33 1.0E-14 -0.00136518419307 +vdW_PP_GRIMME_p2.inp 33 1.0E-14 -0.03685997321302 # finer xc grids -Ar-fine-1.inp 1 4e-14 +Ar-fine-1.inp 1 4e-14 -21.10344502369165 # a basis none first kind -H2O-none.inp 1 3e-14 +H2O-none.inp 1 3e-14 -17.64549036281212 # extended pseudopotentials -h4.t1.inp 1 -h4.t2.inp 1 2e-13 -h4.t3.inp 1 9e-14 +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.t5.inp 1 -h2.t1.inp 1 9e-14 +h4.t5.inp 1 1.0E-14 -2.09271001057167 +h2.t1.inp 1 9e-14 -1.13667556231480 h2.t2.inp 1 5e-14 # EV93 xc functional Li2-0-SCF-PBE.inp 53 -Li2-1-nSCF-EV.inp 53 -Li2-2-nSCF-EV93.inp 53 -Li2-3-nSCF-EV93.inp 52 -Li2-4-nSCF-EV93.inp 48 +Li2-1-nSCF-EV.inp 53 1.0E-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 +Li2-4-nSCF-EV93.inp 48 1.0E-14 -0.128988862489 # debug -Ne_debug.inp 1 1e-13 +Ne_debug.inp 1 1e-13 -34.33457110273914 # ghost md ghost_md.inp 1 diff --git a/tests/QS/regtest-gpw-2-1/TEST_FILES b/tests/QS/regtest-gpw-2-1/TEST_FILES index ba130fbfda..6e6c9fe339 100644 --- a/tests/QS/regtest-gpw-2-1/TEST_FILES +++ b/tests/QS/regtest-gpw-2-1/TEST_FILES @@ -7,11 +7,11 @@ H2-vib.inp 8 # test thermostats H2O-2.inp 1 3e-14 -H2O-3.inp 1 4e-14 -H2O-4.inp 1 3e-14 +H2O-3.inp 1 4e-14 -17.14553123459409 +H2O-4.inp 1 3e-14 -17.14677584574921 # core ham bug ZrO.inp 1 5e-14 # new xc routines Ar-12.inp 1 3e-13 -Ar-13.inp 1 8e-13 +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 7c1ca5baf2..3a4d7e7118 100644 --- a/tests/QS/regtest-gpw-2-2/TEST_FILES +++ b/tests/QS/regtest-gpw-2-2/TEST_FILES @@ -1,17 +1,17 @@ H2O-meta_kinds.inp 1 4e-14 -H2O-meta.inp 1 +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_res2.inp 1 -H2O-meta_res3.inp 1 3e-14 +H2O-meta_res2.inp 1 1.0E-14 -17.16019189138901 +H2O-meta_res3.inp 1 3e-14 -17.16211383661781 # tpss -H2O-tpss.inp 1 2e-13 +H2O-tpss.inp 1 2e-13 -34.47559200675199 # tpss new input -H2O-tpss_new.inp 1 2e-13 +H2O-tpss_new.inp 1 2e-13 -34.47559200675199 # farming farming.inp 0 #more checking on metadynamics RESTART -H2O-meta_coord.inp 2 -H2O-meta_coord_1.inp 2 -H2O-meta_coord_2.inp 2 +H2O-meta_coord.inp 2 1.0E-14 -0.171568202244E+02 +H2O-meta_coord_1.inp 2 1.0E-14 -0.171612333222E+02 +H2O-meta_coord_2.inp 2 1.0E-14 -0.171568200698E+02 #dimer with nested IO iteration levels diff --git a/tests/QS/regtest-gpw-2-3/TEST_FILES b/tests/QS/regtest-gpw-2-3/TEST_FILES index 3195878817..c140789c88 100644 --- a/tests/QS/regtest-gpw-2-3/TEST_FILES +++ b/tests/QS/regtest-gpw-2-3/TEST_FILES @@ -1,18 +1,18 @@ hcn_ts.inp 7 3e-10 hcn_ts_r.inp 7 1e-07 # chain of two coordination numbers -hcn_md.inp 1 2e-14 +hcn_md.inp 1 2e-14 -16.50121471894402 hcn_meta_coord.inp 1 4e-14 -hcn_meta_chaincoord.inp 1 7e-14 -hcn_meta_chaincoord_kind.inp 1 1E-13 +hcn_meta_chaincoord.inp 1 7e-14 -16.64019903526744 +hcn_meta_chaincoord_kind.inp 1 1E-13 -16.64019903526744 # Population colvar H2O_meta_pop.inp 1 5e-08 # Metadynamics with langevin on COLVAR H2O_meta_langevin.inp 1 2e-07 #gyration radius -Au13ico_mtd.inp 1 2e-13 +Au13ico_mtd.inp 1 2e-13 -433.32356092160364 # rmsd AB -Au12_rmsd_AB_mtd.inp 1 3e-11 -Au12_rmsd_A_mtd.inp 1 2e-11 +Au12_rmsd_AB_mtd.inp 1 3e-11 -397.79483290645879 +Au12_rmsd_A_mtd.inp 1 2e-11 -397.77606666203451 # tpss new input -H2O-tpss_lsd.inp 1 3e-13 +H2O-tpss_lsd.inp 1 3e-13 -34.34058398102035 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index d4e2302b34..2fbb9fc1a6 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -13,55 +13,55 @@ He2H-bloechl-md.inp 1 2e-11 He2H-bloechl.inp 1 4e-12 H2O-bloechl.inp 1 1e-13 H2O-bloechl-Spl.inp 1 2e-14 -H2O-bloechl-restraint.inp 1 3e-12 +H2O-bloechl-restraint.inp 1 3e-12 -17.14839328273856 # S**2 -CN.inp 4 +CN.inp 4 1.0E-14 0.751382 # testing of distributed rs grids -rsgrid-dist-1.inp 1 4e-14 +rsgrid-dist-1.inp 1 4e-14 -1.71460240489808 #BSSE -2H2O_bsse.inp 5 -2H2O_bsse_r.inp 5 +2H2O_bsse.inp 5 1.0E-14 -0.000221 +2H2O_bsse_r.inp 5 1.0E-14 -0.000221 # This file is created from the previous run.. #H2O-1_3.restart 5 -3H2O_bsse.inp 5 -3H2O_bsse_multi_LIST.inp 5 -OH-H2O-bsse.inp 5 +3H2O_bsse.inp 5 1.0E-14 -1.271091 +3H2O_bsse_multi_LIST.inp 5 1.0E-14 -1.271091 +OH-H2O-bsse.inp 5 1.0E-14 -0.112213 # Langevin dynamics -H2O-langevin-1.inp 1 -H2O-langevin-2.inp 1 +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-2.inp 1 3e-14 +H2O-ref-2.inp 1 3e-14 -17.14023455852142 # All-to-all single communication in parallel runs H2O-ata.inp 1 1e-08 # Lowdin charges -CN-lowdin.inp 41 +CN-lowdin.inp 41 1.0E-14 1.000000 # High-spin restricted open Kohn-Sham H-ROKS.inp 1 4e-14 -N-ROKS.inp 1 2e-13 -O2-ROKS.inp 1 +N-ROKS.inp 1 2e-13 -9.72861898224368 +O2-ROKS.inp 1 1.0E-14 -31.86289250210089 # Onsager Model H+solv1.inp 1 1e-12 -H2O-solv.inp 1 1e-13 -H2O-solv2.inp 1 1e-13 +H2O-solv.inp 1 1e-13 -14.76967241568809 +H2O-solv2.inp 1 1e-13 -14.76967241568809 #XC_FUN NONE -H2O-xc_none.inp 1 2e-14 +H2O-xc_none.inp 1 2e-14 -13.34544335665420 # ghost atom dynamics dynamics.inp 1 3e-11 # RESP charges CH3OH.inp 0 # distributed non-ortho grids -rsgrid-dist-2.inp 1 3e-14 +rsgrid-dist-2.inp 1 3e-14 -17.15330028494082 # also write wavefunctions rsgrid-dist-3.inp 1 3e-14 # ghost atom dynamics at high cutoff highlights problems dynamics-2.inp 1 2e-13 -ghost_overlap.inp 1 7e-14 -ghost_overlap_vdw.inp 1 7e-14 +ghost_overlap.inp 1 7e-14 -17.10554012837765 +ghost_overlap_vdw.inp 1 7e-14 -17.10561529908495 # Population analyses -NO2-mulliken.inp 41 -NO2-lowdin.inp 41 +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 +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 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index 79293cd877..7a62d597df 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -6,59 +6,59 @@ # isokinetic ensemble H2O-5.inp 1 2e-14 # the added_MOs keyword -H2O-6.inp 1 2e-14 +H2O-6.inp 1 2e-14 -17.14603641576940 # tests BFGS and LBFGS and CG H2-geo-1.inp 1 1E-11 -H2-geo-2.inp 1 -H2-geo-3.inp 1 4e-14 -H2-geo-4.inp 1 1E-13 -H2-geo-5.inp 1 1E-11 +H2-geo-2.inp 1 1.0E-14 -1.12365243716354 +H2-geo-3.inp 1 4e-14 -1.12364549811055 +H2-geo-4.inp 1 1E-13 -1.09108573590439 +H2-geo-5.inp 1 1E-11 -1.15154865141102 # some problems with CU -Cu.inp 1 +Cu.inp 1 1.0E-14 -64.51883511637986 # test derivatives and keywords -H2O-debug-1.inp 1 -H2O-debug-2.inp 1 -H2O-debug-3.inp 1 4e-14 -H2O-debug-4.inp 1 4e-14 +H2O-debug-1.inp 1 1.0E-14 -8.12084591824419 +H2O-debug-2.inp 1 1.0E-14 -16.00183627256370 +H2O-debug-3.inp 1 4e-14 -15.74262975087415 +H2O-debug-4.inp 1 4e-14 -15.74262975087415 # new colvar -C2H4-meta.inp 1 7e-14 +C2H4-meta.inp 1 7e-14 -14.34735860769307 # improved atomic_kind -test-pdb.inp 1 4e-14 +test-pdb.inp 1 4e-14 -115.77996962493103 # Spin density DDAP charges H2O+SC.inp 0 # spin restraint spin_restraint.inp 1 8e-11 #New grouping colvar -H2O-meta_g.inp 1 +H2O-meta_g.inp 1 1.0E-14 -17.16168353864566 #Colvar for hydronium H2O-meta_hydro.inp 1 4e-14 #NPT ensemble with QS -H2O-7.inp 1 3e-14 +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_XZ.inp 1 +H2O_wavelet_XZ.inp 1 1.0E-14 -16.58705134777258 #function to compute splined values - distributed grids NO2-EFG-1.inp 19 5e-12 -H2O-8.inp 1 2e-13 +H2O-8.inp 1 2e-13 -16.99998000521669 H2O-9.inp 1 2e-13 # a system with a very small (1x1) KS matrix -H.inp 1 2e-13 +H.inp 1 2e-13 -0.40345508311902 # one (ghost) atom has no basis set associated basis_none_1.inp 1 3e-12 -basis_none_2.inp 1 1e-12 +basis_none_2.inp 1 1e-12 -17.11076702829529 # cell opt with a restart -cell-1.inp 7 -cell-2.inp 7 +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 #many added MOS with LSD -N.inp 1 2e-13 -N_notfixedMM.inp 1 2e-13 +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-diag-sub.inp 1 6e-14 +h2o-diag-sub.inp 1 6e-14 -17.10796281400148 h2o-otdiag-lsd.inp 1 1E-13 #external electrostatic field H2O-extpot.inp 11 4e-14 diff --git a/tests/QS/regtest-gpw-5/TEST_FILES b/tests/QS/regtest-gpw-5/TEST_FILES index eeb3fe1197..8723ab9e0d 100644 --- a/tests/QS/regtest-gpw-5/TEST_FILES +++ b/tests/QS/regtest-gpw-5/TEST_FILES @@ -15,7 +15,7 @@ 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_off.inp 1 5e-13 +si8_pulay_off.inp 1 5e-13 -33.01431207828869 # -si8_pmix_nosmear_mocubes.inp 1 5e-13 -si8_pulay_mocubes.inp 1 5e-13 +si8_pmix_nosmear_mocubes.inp 1 5e-13 -31.18760296982239 +si8_pulay_mocubes.inp 1 5e-13 -31.16058546016065 diff --git a/tests/QS/regtest-gpw-6-3/TEST_FILES b/tests/QS/regtest-gpw-6-3/TEST_FILES index 6f82cb6689..e0e60c55c6 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_fm0.2.inp 48 +si8_lsd_broy_fm0.2.inp 48 1.0E-14 -0.049499 # -c8_kerker.inp 1 1e-13 -c8_pmix.inp 1 2e-13 +c8_kerker.inp 1 1e-13 -44.11857262373198 +c8_pmix.inp 1 2e-13 -43.56688822488132 c8_pmix_gapw.inp 1 5e-14 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index 69982bc848..d150abcef0 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 +c8_kerker_gapw.inp 1 5e-14 -41.63368236394499 # -c8_broy.inp 1 1e-13 +c8_broy.inp 1 1e-13 -43.77742436719371 c8_broy_gop.inp 1 9e-07 -c8_broy_gapw.inp 1 4e-14 +c8_broy_gapw.inp 1 4e-14 -41.32902085078769 c8_broy_gapw_gop.inp 1 1E-6 # NLCC corrected pseudos with forces Ne_nlcc_md.inp 1 5e-14 # diagonalization library -c8_broy_elpa.inp 1 1e-13 +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 13a4b027b4..c2df4c3a2d 100644 --- a/tests/QS/regtest-gpw-7/TEST_FILES +++ b/tests/QS/regtest-gpw-7/TEST_FILES @@ -1,10 +1,10 @@ # Krylov space refiniment -si8_pmix_otdiag.inp 1 7e-14 +si8_pmix_otdiag.inp 1 7e-14 -30.94979216408640 si8_broy_kry.inp 1 2e-10 si8_broy_kry_r.inp 1 3e-11 #metadyn with min displacement -H2O-meta-mindisp.inp 2 -H2O-meta-mindisp2.inp 2 +H2O-meta-mindisp.inp 2 1.0E-14 -0.171442928644E+02 +H2O-meta-mindisp2.inp 2 1.0E-14 -0.171500041399E+02 # smearing and g-space mixing with LSD -si8_broy_lsd.inp 1 -md-01.inp 2 +si8_broy_lsd.inp 1 1.0E-14 -31.14863007675815 +md-01.inp 2 1.0E-14 -0.116386167908E+01 diff --git a/tests/QS/regtest-gpw-8/TEST_FILES b/tests/QS/regtest-gpw-8/TEST_FILES index e66249fdb1..4790aeced8 100644 --- a/tests/QS/regtest-gpw-8/TEST_FILES +++ b/tests/QS/regtest-gpw-8/TEST_FILES @@ -1,17 +1,17 @@ # bugs in berry phase dipole -bug_ai_moments.inp 39 +bug_ai_moments.inp 39 1.0E-14 0.28412120 # -si8_broy_stm.inp 1 2e-13 +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_crazy_ene.inp 23 3e-12 +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_lsd.inp 1 1e-13 +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_davsparse_md.inp 1 5e-14 +si8_broy_davsparse_md.inp 1 5e-14 -31.06607603273009 # -si8_broy_ch.inp 1 3e-14 +si8_broy_ch.inp 1 3e-14 -30.95911274380945 diff --git a/tests/QS/regtest-hfx-periodic/TEST_FILES b/tests/QS/regtest-hfx-periodic/TEST_FILES index a09f39b259..da40da7408 100644 --- a/tests/QS/regtest-hfx-periodic/TEST_FILES +++ b/tests/QS/regtest-hfx-periodic/TEST_FILES @@ -3,7 +3,7 @@ # see regtest/TEST_FILES H2O-trunc-2.inp 1 5e-11 H2O-trunc-auto.inp 1 5e-11 -H2O-coul-0.inp 1 +H2O-coul-0.inp 1 1.0E-14 -76.02314790926955 H2O-trunc-auto-md.inp 2 3e-10 CH3-trunc-auto.inp 1 8e-11 CH3-trunc-1.inp 1 2e-10 diff --git a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES b/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES index 5e0c64177e..69cfaef943 100644 --- a/tests/QS/regtest-hfx-wfn-fitting/TEST_FILES +++ b/tests/QS/regtest-hfx-wfn-fitting/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 -CH3-HSE06.inp 1 3e-13 +CH3-HSE06.inp 1 3e-13 -7.36850965923357 CH3-PBE0.inp 1 1e-13 CH3-PBE0_TC.inp 1 1e-13 -CH4-HSE06.inp 1 2e-13 -CH4-PBE0.inp 1 2e-13 -CH4-PBE0_TC.inp 1 2e-13 +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 68acb8563b..484f025b8b 100644 --- a/tests/QS/regtest-hfx/TEST_FILES +++ b/tests/QS/regtest-hfx/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-hfx-1.inp 1 -H2O-hfx-2.inp 1 -H2O-hfx-3.inp 1 6e-14 -CH-hfx-md.inp 2 1e-11 +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 -H2O_pw.inp 22 +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 @@ -14,6 +14,6 @@ H2O-hfx-emd.inp 2 H2O-hfx-emd-restart.inp 2 1E-11 H2O-hfx-atprop.inp 1 8e-14 H2O-hfx-ls-emd.inp 2 -H2O-hfx-ls-rtp.inp 1 -H2O-hfx-ls-rtp-bch.inp 1 +H2O-hfx-ls-rtp.inp 1 1.0E-14 -16.8398077850 +H2O-hfx-ls-rtp-bch.inp 1 1.0E-14 -16.8398077850 H2O-hfx-ls-emd-bch.inp 2 diff --git a/tests/QS/regtest-hole-funct/TEST_FILES b/tests/QS/regtest-hole-funct/TEST_FILES index 696d41be17..8b9c35ea57 100644 --- a/tests/QS/regtest-hole-funct/TEST_FILES +++ b/tests/QS/regtest-hole-funct/TEST_FILES @@ -1,13 +1,13 @@ # 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 -CH_BeckeRoussel_R_0.0.inp 1 2e-14 -CH_BeckeRoussel_R_1.0.inp 1 1E-13 +CH_BeckeRoussel_R_0.0.inp 1 2e-14 -5.83598205931219 +CH_BeckeRoussel_R_1.0.inp 1 1E-13 -5.19566047832476 H2O_BeckeRoussel_R_0.0.inp 1 -H2O_BeckeRoussel_R_1.0.inp 1 -H2O_LDA_HOLE_T_C_LR_1.0.inp 1 3e-14 +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 -H2O_PBE_HOLE_T_C_LR_1.0.inp 1 -CH_PBE_HOLE_T_C_LR_1.0.inp 1 3e-11 +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 -H2O_GV09_1.0.inp 1 5e-14 +H2O_GV09_1.0.inp 1 5e-14 -13.36025091212364 diff --git a/tests/QS/regtest-hybrid-2/TEST_FILES b/tests/QS/regtest-hybrid-2/TEST_FILES index 0be42bcbb3..56cb8caa4e 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 +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 -NE-hybrid-HSE03-lda.inp 1 2e-14 -NE-hybrid-HSE06-lda.inp 1 9e-13 +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-4/TEST_FILES b/tests/QS/regtest-hybrid-4/TEST_FILES index 130caba0e5..17bbdcc751 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 +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_LRC.inp 1 7e-14 +CH4-PBE0_TC_LRC.inp 1 7e-14 -7.96099821194773 farming-1.inp 0 Ne_hybrid-rcam-b3lyp_tc.inp 1 1e-09 -Ne-periodic-shortrange.inp 1 -wB97X-V.inp 1 3e-13 +Ne-periodic-shortrange.inp 1 1.0E-14 -772.98184640121008 +wB97X-V.inp 1 3e-13 -1.12035349906292 diff --git a/tests/QS/regtest-libxc/TEST_FILES b/tests/QS/regtest-libxc/TEST_FILES index 52499e614f..43a5f1ebbb 100644 --- a/tests/QS/regtest-libxc/TEST_FILES +++ b/tests/QS/regtest-libxc/TEST_FILES @@ -3,11 +3,11 @@ # 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-hybrid-b3lyp_libxc_uks.inp 1 3e-14 +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 H2O_pbe_libxc_tddfpt-t_uks.inp 1 -H2O-hybrid-b3lyp_libxc.inp 1 3e-14 +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 diamond_br89_libxc_uks.inp 1 2e-14 diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index 2e5f65cbf5..e5b6e87f93 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ b/tests/QS/regtest-linearscaling/TEST_FILES @@ -5,4 +5,4 @@ # for details see cp2k/tools/do_regtest test-shrt.inp 0 w3-filter.inp 1 -w3-filter-2.inp 1 +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 21d588db5a..32db91b044 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -8,8 +8,8 @@ H2He_tz2p_lri.inp 1 1e-11 H2_tz2p_lri_diag.inp 1 8e-12 H2_tz2p_lri_ot.inp 1 9e-12 -O2_opt_lribas.inp 46 -O2_opt_lribas_contract.inp 46 +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_inv_autoselect.inp 1 6e-13 +H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622618297 diff --git a/tests/QS/regtest-ls-rtp/TEST_FILES b/tests/QS/regtest-ls-rtp/TEST_FILES index f5643719b6..8b477d4135 100644 --- a/tests/QS/regtest-ls-rtp/TEST_FILES +++ b/tests/QS/regtest-ls-rtp/TEST_FILES @@ -5,13 +5,13 @@ # for details see cp2k/tools/do_regtest # test mulliken constraints H2O-ls-emd.inp 1 -H2O-ls-rtp-bch.inp 1 -H2O-ls-rtp.inp 1 -H2O-ls-rtp-scf-restart.inp 1 +H2O-ls-rtp-bch.inp 1 1.0E-14 -17.0890773065 +H2O-ls-rtp.inp 1 1.0E-14 -17.0890773264 +H2O-ls-rtp-scf-restart.inp 1 1.0E-14 -17.0890773264 H2O-ls-emd-scf-restart.inp 1 1e-11 H2O-ls-emd-mcweeny.inp 1 H2O-ls-emd-mcweeny-rt-restart.inp 1 1e-11 emd-KG.inp 1 2e-10 -H2plus-ls-rtp.inp 1 +H2plus-ls-rtp.inp 1 1.0E-14 -0.5280970816 H2O-ls-ortho-emd.inp 1 H2O-ls-emd-mixing.inp 1 diff --git a/tests/QS/regtest-md-extrap/TEST_FILES b/tests/QS/regtest-md-extrap/TEST_FILES index ec74f233f5..c0cc818fc8 100644 --- a/tests/QS/regtest-md-extrap/TEST_FILES +++ b/tests/QS/regtest-md-extrap/TEST_FILES @@ -4,22 +4,22 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest extrap-1.inp 1 -extrap-2.inp 1 3e-14 -extrap-3.inp 1 +extrap-2.inp 1 3e-14 -34.29743973262724 +extrap-3.inp 1 1.0E-14 -34.29743973259221 extrap-4.inp 1 4e-14 -extrap-5.inp 1 -extrap-6.inp 1 3e-14 -extrap-7.inp 1 4e-14 +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-10.inp 1 +extrap-10.inp 1 1.0E-14 -34.29743973259221 extrap-1-far.inp 1 extrap-2-far.inp 1 -extrap-3-far.inp 1 3e-14 +extrap-3-far.inp 1 3e-14 -34.03789135566709 extrap-4-far.inp 1 3e-12 -extrap-5-far.inp 1 3e-14 -extrap-6-far.inp 1 8e-14 +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-10-far.inp 1 3e-14 +extrap-10-far.inp 1 3e-14 -34.03789135566709 diff --git a/tests/QS/regtest-mp2-3/TEST_FILES b/tests/QS/regtest-mp2-3/TEST_FILES index b87f3b790f..19c38bc3fc 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 +H2O-03.inp 11 3e-13 -17.156342200878413 CH3_GPW.inp 11 4e-13 diff --git a/tests/QS/regtest-nmr-1/TEST_FILES b/tests/QS/regtest-nmr-1/TEST_FILES index 673bbd4001..05f999dee1 100644 --- a/tests/QS/regtest-nmr-1/TEST_FILES +++ b/tests/QS/regtest-nmr-1/TEST_FILES @@ -3,19 +3,19 @@ # 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-NMR-1.inp 14 -H2O-NMR-1_rst.inp 14 -H2O-NMR-2.inp 14 -H2O-NMR-3.inp 14 -H2O-NMR-4.inp 14 -H2O-NMR-5.inp 14 -H2O-NMR-6.inp 14 -H2O-NMR-7.inp 14 -H2O-NMR-8.inp 14 -H2O-NMR-9.inp 14 -H2O-NMR-10.inp 14 -H2O-NMR-11.inp 14 -H2O-NMR-12.inp 14 +H2O-NMR-1.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-1_rst.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-2.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-3.inp 14 1.0E-14 0.604205E+02 +H2O-NMR-4.inp 14 1.0E-14 0.751661E+02 +H2O-NMR-5.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-6.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-7.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-8.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-9.inp 14 1.0E-14 0.604205E+02 +H2O-NMR-10.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-11.inp 14 1.0E-14 0.605387E+02 +H2O-NMR-12.inp 14 1.0E-14 0.606583E+02 # linres as post sc -H2O-NMR-1-postene.inp 14 -H2O-NMR-1-postgeo.inp 14 +H2O-NMR-1-postene.inp 14 1.0E-14 0.605916E+02 +H2O-NMR-1-postgeo.inp 14 1.0E-14 0.641761E+02 diff --git a/tests/QS/regtest-nmr-2/TEST_FILES b/tests/QS/regtest-nmr-2/TEST_FILES index e27292337f..8cd76fa80e 100644 --- a/tests/QS/regtest-nmr-2/TEST_FILES +++ b/tests/QS/regtest-nmr-2/TEST_FILES @@ -4,4 +4,4 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest He_nmr_full.inp 14 1e-05 -he2_bug_disp.inp 14 +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 dea50b71f9..4dc1d2ca29 100644 --- a/tests/QS/regtest-nmr-3/TEST_FILES +++ b/tests/QS/regtest-nmr-3/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest ch2o-nmr-nics-1.inp 15 4e-05 -h2o-nmr-nics-1.inp 15 +h2o-nmr-nics-1.inp 15 1.0E-14 0.624978E+02 no-gapw-nics.inp 15 1e-03 diff --git a/tests/QS/regtest-nmr-4/TEST_FILES b/tests/QS/regtest-nmr-4/TEST_FILES index e7e642f5d9..4416ee47c2 100644 --- a/tests/QS/regtest-nmr-4/TEST_FILES +++ b/tests/QS/regtest-nmr-4/TEST_FILES @@ -3,16 +3,16 @@ # 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-gapw-1.inp 14 +he-gapw-1.inp 14 1.0E-14 0.100307E+03 h2o-gapw-1.inp 14 1e-04 -ch4-gapw-1.inp 14 +ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 o2-gapw-uks-1.inp 14 2e-04 -he-gapw-no-soft-1.inp 14 +he-gapw-no-soft-1.inp 14 1.0E-14 0.807283E-06 c2h2_list-1.inp 14 2e-04 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-2.inp 14 -ch4-gapw-restart-1.inp 14 +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 2e-04 diff --git a/tests/QS/regtest-nmr-6/TEST_FILES b/tests/QS/regtest-nmr-6/TEST_FILES index d784bdf3c6..b0eda7222a 100644 --- a/tests/QS/regtest-nmr-6/TEST_FILES +++ b/tests/QS/regtest-nmr-6/TEST_FILES @@ -3,25 +3,25 @@ # 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 -ch4-gapw-1.inp 14 -ch4-gapw-2.inp 14 -ch4-gapw-3.inp 14 -ch4-gapw-4.inp 14 -ch4-gapw-5.inp 14 +ch4-gapw-1.inp 14 1.0E-14 0.332896E+03 +ch4-gapw-2.inp 14 1.0E-14 0.333015E+03 +ch4-gapw-3.inp 14 1.0E-14 0.333051E+03 +ch4-gapw-4.inp 14 1.0E-14 0.333493E+03 +ch4-gapw-5.inp 14 1.0E-14 0.290901E+03 no-gapw-1.inp 14 8e-03 no-gapw-2.inp 14 1e-05 no-gapw-3.inp 14 2e-04 no-gapw-4.inp 14 3e-02 no-gapw-5.inp 14 2e-05 -ch4-gapw-1-distributed.inp 14 -ch4-gapw-1-replicated.inp 14 +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 -ch4-gapw-gpw-1.inp 14 +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 +h2-gapw-1.inp 14 1.0E-14 0.236339E+02 ch3m-gapw-1.inp 14 1e-04 ch3p-gapw-1.inp 14 2e-04 diff --git a/tests/QS/regtest-nonortho/TEST_FILES b/tests/QS/regtest-nonortho/TEST_FILES index 71ff6326b8..78f5605150 100644 --- a/tests/QS/regtest-nonortho/TEST_FILES +++ b/tests/QS/regtest-nonortho/TEST_FILES @@ -2,6 +2,6 @@ graphite.inp 2 2e-09 graphite2.inp 2 3e-09 graphite3.inp 2 2e-09 graphite-stm.inp 0 -graphite-lumo.inp 30 -graph_b111.inp 31 -graph_b111_gapw.inp 31 +graphite-lumo.inp 30 1.0E-14 -15.517030 +graph_b111.inp 31 1.0E-14 2.15955385E+01 +graph_b111_gapw.inp 31 1.0E-14 1.70661153E+01 diff --git a/tests/QS/regtest-optbas/TEST_FILES b/tests/QS/regtest-optbas/TEST_FILES index 042b720f3f..e2ffc18f0d 100644 --- a/tests/QS/regtest-optbas/TEST_FILES +++ b/tests/QS/regtest-optbas/TEST_FILES @@ -1,3 +1,3 @@ # test optimize basis -H2O-ref.inp 1 9e-14 +H2O-ref.inp 1 9e-14 -17.02896601301607 opt-1.inp 55 diff --git a/tests/QS/regtest-ot-1/TEST_FILES b/tests/QS/regtest-ot-1/TEST_FILES index 2bc04aa937..6d96b17b57 100644 --- a/tests/QS/regtest-ot-1/TEST_FILES +++ b/tests/QS/regtest-ot-1/TEST_FILES @@ -5,27 +5,27 @@ # for details see cp2k/tools/do_regtest H2O.inp 1 #restart -H2O-OT-1.inp 1 4e-13 +H2O-OT-1.inp 1 4e-13 -17.13993288492818 #restart -H2O-OT-2.inp 1 7e-14 +H2O-OT-2.inp 1 7e-14 -17.13993271168255 #restart H2O-OT-3.inp 1 #restart -H2O-OT-4.inp 1 1e-13 +H2O-OT-4.inp 1 1e-13 -17.13983663781175 # restart, state selective -H2O-OT-5.inp 1 5e-14 +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 # more complete OT testing -Ar-14.inp 1 4e-13 +Ar-14.inp 1 4e-13 -20.95260104206562 Ar-15.inp 1 3e-13 -Ar-16.inp 1 4e-13 -Ar-17.inp 1 4e-13 -Ar-18.inp 1 4e-13 +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-20.inp 1 4e-13 +Ar-20.inp 1 4e-13 -20.95260104206562 Ar-21.inp 1 3e-13 # OT and occuation H2O-7.inp 1 @@ -37,20 +37,20 @@ H2O-OT-ASPC-1.inp 1 4e-14 H2O-OT-ASPC-2.inp 1 3e-14 H2O-OT-ASPC-3.inp 1 H2O-OT-ASPC-4.inp 1 3e-14 -H2O-OT-ASPC-5.inp 1 3e-14 +H2O-OT-ASPC-5.inp 1 3e-14 -17.13993068757226 H2O-OT-ASPC-6.inp 1 # Input driven basis set and potential -H2O-bs_input.inp 1 4e-14 +H2O-bs_input.inp 1 4e-14 -17.13993294311388 # Mode selectiv vibrational analysis and intensities -H2O-VIB-MS-INT-1.inp 21 -H2O-VIB-MS-INT-2.inp 21 -vib-mixed.inp 8 +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 1.0E-14 2160.676205 dip-mixed.inp 11 vib-int-mixed.inp 8 #broyden -H2O-broyden-1.inp 1 3e-14 +H2O-broyden-1.inp 1 3e-14 -17.16150835997220 H2O-broyden-2.inp 1 2e-05 #inverse_update_preconditioner solve -H2O-inverse_up.inp 1 +H2O-inverse_up.inp 1 1.0E-14 -17.14017488354676 #magnetic dipole moment -H2O-magnetic.inp 17 +H2O-magnetic.inp 17 1.0E-14 0.65963137 diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index c1998bb781..1b8a53d516 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -19,23 +19,23 @@ N3-9.inp 1 8e-07 N3-10.inp 1 1E-12 # further sics H2O-sic-ad-1.inp 1 6e-14 -H2O-sic-ad-2.inp 1 4e-14 +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 # elec_conf -H2O-1.inp 1 5e-14 +H2O-1.inp 1 5e-14 -15.42239208980648 # outer scf with FULL_ALL H2O.inp 1 3e-13 # different parallel distributions -H2O-dist-1.inp 1 -H2O-dist-2.inp 1 -H2O-dist-3.inp 1 -H2O-dist-4.inp 1 +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 -H2_trip.inp 1 2e-12 -C-sic-1.inp 1 5e-13 -C-sic-2.inp 1 1e-13 +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 # use of the fermi distribution @@ -45,6 +45,6 @@ Al_fermi.inp 1 5e-14 H2O-plan-2.inp 0 H2O-plan-3.inp 0 #broyden minimization -H2O-broy.inp 1 +H2O-broy.inp 1 1.0E-14 -15.92280632374937 #BASIC_SPATIAL_DISTRIBUTION test H2O-dist-17.inp 1 8e-14 diff --git a/tests/QS/regtest-ot-refine-2/TEST_FILES b/tests/QS/regtest-ot-refine-2/TEST_FILES index dc4c537ce9..1761fcc20a 100644 --- a/tests/QS/regtest-ot-refine-2/TEST_FILES +++ b/tests/QS/regtest-ot-refine-2/TEST_FILES @@ -4,26 +4,26 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest h2o_ot_chol_1.inp 1 -h2o_ot_chol_diis_1.inp 1 2e-14 +h2o_ot_chol_diis_1.inp 1 2e-14 -17.13847256749313 h2o_ot_lwdn_1.inp 1 -h2o_ot_lwdn_diis_1.inp 1 3e-14 +h2o_ot_lwdn_diis_1.inp 1 3e-14 -17.13832134553816 o2_ot_chol_1.inp 1 o2_ot_chol_diis_1.inp 1 -o2_ot_lwdn_1.inp 1 5e-14 +o2_ot_lwdn_1.inp 1 5e-14 -31.70373819150785 o2_ot_lwdn_diis_1.inp 1 -h2o_ot_precond_2.inp 1 -h2o_ot_precond_3.inp 1 +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 -no_ot_precond_2.inp 1 -no_ot_precond_3.inp 1 +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_7.inp 1 -no_ot_precond_8.inp 1 -no_ot_precond_10.inp 1 -no_ot_precond_11.inp 1 +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 +no_ot_precond_11.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 3ccc7a1f1b..c58b63fa0f 100644 --- a/tests/QS/regtest-ot-refine-3/TEST_FILES +++ b/tests/QS/regtest-ot-refine-3/TEST_FILES @@ -4,12 +4,12 @@ # 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_poly_on_the_fly_l1.inp 1 6e-14 -o2_ot_lwdn_on_the_fly_l1.inp 1 2e-13 -o2_ot_poly_on_the_fly_l1.inp 1 2e-13 +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 h2o_ot_refine_4.inp 1 2e-14 -o2_ot_refine_3.inp 1 5e-13 +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 7e-10 diff --git a/tests/QS/regtest-ot-refine/TEST_FILES b/tests/QS/regtest-ot-refine/TEST_FILES index e77acb0709..ec5b2652f9 100644 --- a/tests/QS/regtest-ot-refine/TEST_FILES +++ b/tests/QS/regtest-ot-refine/TEST_FILES @@ -4,11 +4,11 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest h2o_ot_refine_1.inp 1 2e-14 -h2o_ot_refine_2.inp 1 2e-13 -h2o_ot_refine_diis_1.inp 1 7e-14 -h2o_ot_refine_diis_2.inp 1 +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 1.0E-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_diis_2.inp 1 5e-14 -ethylene_l1_loc.inp 13 +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 0bc6170eea..8bd7db53d5 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -4,43 +4,43 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -C2H4-init.inp 1 -C2H4.inp 1 3e-14 +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 +He2_ddapc_constraint.inp 1 5e-13 -5.12409717641076 He2_ddapc_constraint-2.inp 1 2e-05 He2_ddapc_constraint-3.inp 1 3e-10 # outer scf loop none -He2_none.inp 1 3e-13 +He2_none.inp 1 3e-13 -5.14307655580282 He2_none_full_all.inp 1 1e-13 -He2_none_full_single.inp 1 3e-13 +He2_none_full_single.inp 1 3e-13 -5.14635296460525 He2_none_full_inverse.inp 1 5e-10 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-mols.inp 1 1e-13 -H2O-geo-ot-pdos.inp 1 2e-13 -H2O-geo-pdos.inp 1 5e-14 -H2O-geo-pdos_comp.inp 1 3e-14 -H2O-geo-ot-pdos-lumo-comp.inp 1 3e-13 -H2O-geo-pdos_comp_list.inp 1 3e-14 +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 3e-14 # sic ddapc decoupled -sic_ddapc_rt.inp 1 1E-11 +sic_ddapc_rt.inp 1 1E-11 -13.49756230145696 # introduce coeff He2_ddapc_constraint-4.inp 1 1e-12 #test constraint on becke wight population H2-BECKE-MD.inp 1 3e-04 -H2-diffBECKE-ET_coupling.inp 1 1e-13 +H2-diffBECKE-ET_coupling.inp 1 1e-13 -1.24257949981589 # just energy with sic -sic_energy.inp 1 +sic_energy.inp 1 1.0E-14 -16.68885651999939 # elf -C2H4-elf.inp 1 +C2H4-elf.inp 1 1.0E-14 -13.40989428665456 # analytic poisson solver He_a_xyz.inp 1 -He_a_xz.inp 1 +He_a_xz.inp 1 1.0E-14 -2.79892418663782 He_a_yz.inp 1 -He_a_xy.inp 1 +He_a_xy.inp 1 1.0E-14 -2.79892418663782 He_a_x.inp 1 He_a_y.inp 1 He_a_z.inp 1 diff --git a/tests/QS/regtest-p-efield/TEST_FILES b/tests/QS/regtest-p-efield/TEST_FILES index b0f9a96f6c..93773d8cc1 100644 --- a/tests/QS/regtest-p-efield/TEST_FILES +++ b/tests/QS/regtest-p-efield/TEST_FILES @@ -4,16 +4,16 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # test mulliken constraints -H2O-field-gopt.inp 1 3e-11 -H2O-field-gopt-lsd.inp 1 3e-12 +H2O-field-gopt.inp 1 3e-11 -16.81743088714731 +H2O-field-gopt-lsd.inp 1 3e-12 -16.84607091104459 H2O-field.inp 1 2e-13 -H2O-field-lsd.inp 1 4e-14 -HF-field.inp 1 1e-12 -HF-field-gopt.inp 1 1e-12 +H2O-field-lsd.inp 1 4e-14 -15.92849891590112 +HF-field.inp 1 1e-12 -24.71073267128197 +HF-field-gopt.inp 1 1e-12 -24.70578535099693 HF-field-debug.inp 0 1e-12 -HF-dfield-gopt.inp 1 1e-12 -HF-dfield.inp 1 1e-12 +HF-dfield-gopt.inp 1 1e-12 -24.70417205608725 +HF-dfield.inp 1 1e-12 -24.70404339826408 HF-dfield-debug.inp 0 1e-12 -HF-loc-field.inp 1 1e-12 -HF-loc-field-gopt.inp 1 1e-12 +HF-loc-field.inp 1 1e-12 -24.70412191165735 +HF-loc-field-gopt.inp 1 1e-12 -24.72100063320875 HF-loc-field-debug.inp 0 1e-12 diff --git a/tests/QS/regtest-plus_u/TEST_FILES b/tests/QS/regtest-plus_u/TEST_FILES index f0e3735056..5a92ce8fc9 100644 --- a/tests/QS/regtest-plus_u/TEST_FILES +++ b/tests/QS/regtest-plus_u/TEST_FILES @@ -1,13 +1,13 @@ H2O-rks-diag.inp 24 1E-11 H2O-rks-otcg.inp 24 2e-07 -H2O-uks-diag.inp 24 3e-12 +H2O-uks-diag.inp 24 3e-12 0.00708260994985 H2O-uks-otcg.inp 24 1e-07 H2O-rks-diag-mulliken.inp 24 2e-12 H2O-rks-otcg-mulliken.inp 24 4e-08 -H2O-uks-diag-mulliken.inp 24 5e-13 +H2O-uks-diag-mulliken.inp 24 5e-13 0.04340477284228 H2O-uks-otcg-mulliken.inp 24 1e-08 -H2O-rks-diag-lowdin.inp 24 1E-12 -H2O-rks-otcg-lowdin.inp 24 +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 4e-09 # U ramping diff --git a/tests/QS/regtest-properties/resp/TEST_FILES b/tests/QS/regtest-properties/resp/TEST_FILES index d91962e780..e07da25ee6 100644 --- a/tests/QS/regtest-properties/resp/TEST_FILES +++ b/tests/QS/regtest-properties/resp/TEST_FILES @@ -5,6 +5,6 @@ # 51 compare to the RESP charge on atom with index 1 # for details see cp2k/tools/do_regtest # RESP fitting -CH3OH_nonperiodic.inp 51 -CH3OH_periodic.inp 51 -graphite.inp 51 +CH3OH_nonperiodic.inp 51 1.0E-14 4.418291 +CH3OH_periodic.inp 51 1.0E-14 2.456029 +graphite.inp 51 1.0E-14 -1.073313 diff --git a/tests/QS/regtest-ps-implicit-1-1/TEST_FILES b/tests/QS/regtest-ps-implicit-1-1/TEST_FILES index 6d3ffed324..6458666b5d 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_mixed_periodic_aa_planar.inp 1 1e-12 -Ar_mixed_cuboidal.inp 1 1e-12 +Ar_mixed_periodic_aa_planar.inp 1 1e-12 -21.07466726265874 +Ar_mixed_cuboidal.inp 1 1e-12 -21.07467636618663 Ar_mixed_cylindrical.inp 1 1e-12 diff --git a/tests/QS/regtest-ps-implicit-1-2/TEST_FILES b/tests/QS/regtest-ps-implicit-1-2/TEST_FILES index bdbd2a92c2..f17c230902 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-12 -Ar_mixed_periodic_cuboidal.inp 1 1e-12 +Ar_mixed_periodic_cuboidal.inp 1 1e-12 -21.07466726296222 Ar_mixed_periodic_cylindrical.inp 1 1e-12 -Ar_neumann.inp 1 1e-12 +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 99354d6e88..fb2483896e 100644 --- a/tests/QS/regtest-ps-implicit-1-3/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-1-3/TEST_FILES @@ -1,3 +1,3 @@ -Ar_mixed_aa_planar.inp 1 1e-12 +Ar_mixed_aa_planar.inp 1 1e-12 -21.07467703442558 Ar_mixed_planar.inp 1 1e-12 -Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 +Ar_mixed_aa_planar-ns_cell.inp 1 1e-12 -31.33292488736281 diff --git a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES index 681cf5a8ad..e36bafeee3 100644 --- a/tests/QS/regtest-ps-implicit-2-1/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-1/TEST_FILES @@ -1,4 +1,4 @@ # testing implicit (generalized) Poisson solver -H2O_periodic.inp 1 1e-12 +H2O_periodic.inp 1 1e-12 -17.23756095070105 H2plus2_implicit_md.inp 11 1e-12 -H2O_dbl_cstr_otcg.inp 1 1e-12 +H2O_dbl_cstr_otcg.inp 1 1e-12 -17.21987123211392 diff --git a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES index 3cefb804c8..8daa71e8f5 100644 --- a/tests/QS/regtest-ps-implicit-2-2/TEST_FILES +++ b/tests/QS/regtest-ps-implicit-2-2/TEST_FILES @@ -1,2 +1,2 @@ -H2O_mixed_periodic_aa_planar.inp 1 1e-12 +H2O_mixed_periodic_aa_planar.inp 1 1e-12 -17.24511227432430 H2O_mixed_periodic_planar.inp 1 1e-12 diff --git a/tests/QS/regtest-rel/TEST_FILES b/tests/QS/regtest-rel/TEST_FILES index 36707d1a40..061129c616 100644 --- a/tests/QS/regtest-rel/TEST_FILES +++ b/tests/QS/regtest-rel/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 h2o-1.inp 1 3e-13 -h2o-2.inp 1 1E-12 +h2o-2.inp 1 1E-12 -75.93978939364264 h2o-3.inp 1 7e-11 h2o-4.inp 1 3e-11 -h2o-5.inp 1 1E-10 +h2o-5.inp 1 1E-10 -75.51398967168370 Hg_rel.inp 1 5e-11 diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 63299ccc78..e9e13aa390 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 +RI_laplace_MP2_H2O.inp 11 8e-14 -17.006619055781790 RI_laplace_MP2_CH3.inp 11 4e-14 diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index aad3236125..6ffd714c39 100644 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-mp2/TEST_FILES @@ -1,4 +1,4 @@ -RI_MP2_H2O.inp 11 8e-14 +RI_MP2_H2O.inp 11 8e-14 -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 diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES index 828e79c2c0..1260506a24 100644 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ b/tests/QS/regtest-ri-rpa/TEST_FILES @@ -1,5 +1,5 @@ RI_RPA_H2O.inp 11 1e-09 -RI_RPA_CH3.inp 11 +RI_RPA_CH3.inp 11 1.0E-14 -7.416548172697896 RI_RPA_H2O_SYRK.inp 11 1e-09 RI_RPA_minimax_H_atom.inp 11 1e-08 RI_RPA_H2O_minimax.inp 11 1e-08 diff --git a/tests/QS/regtest-rma/TEST_FILES b/tests/QS/regtest-rma/TEST_FILES index f07a48d86f..5b00a6c135 100644 --- a/tests/QS/regtest-rma/TEST_FILES +++ b/tests/QS/regtest-rma/TEST_FILES @@ -1,2 +1,2 @@ -H2O-32-dftb-ls-2.inp 11 1e-12 -H2O-OT-ASPC-1.inp 1 4e-14 +H2O-32-dftb-ls-2.inp 11 1e-12 -32.574187904318592 +H2O-OT-ASPC-1.inp 1 4e-14 -17.13993294772316 diff --git a/tests/QS/regtest-rtp-1/TEST_FILES b/tests/QS/regtest-rtp-1/TEST_FILES index 3ab408ab80..ef34ea700b 100644 --- a/tests/QS/regtest-rtp-1/TEST_FILES +++ b/tests/QS/regtest-rtp-1/TEST_FILES @@ -6,7 +6,7 @@ # test mulliken constraints H2plus-rtp.inp 1 4e-10 H2plus-rtp-1.inp 1 4e-10 -H2-rtp.inp 1 +H2-rtp.inp 1 1.0E-14 -0.9022396835 H2-emd.inp 2 H2plus-emd-1.inp 2 H2plus-emd.inp 2 diff --git a/tests/QS/regtest-rtp-2/TEST_FILES b/tests/QS/regtest-rtp-2/TEST_FILES index 04c365bd16..24413b840f 100644 --- a/tests/QS/regtest-rtp-2/TEST_FILES +++ b/tests/QS/regtest-rtp-2/TEST_FILES @@ -1,13 +1,13 @@ H2-emd_CN.inp 2 H2-emd_EM.inp 2 H2-emd_ETRS_PADE.inp 2 -H2-rtp_CN.inp 1 -H2-rtp_ETRS_PADE.inp 1 +H2-rtp_CN.inp 1 1.0E-14 -0.9022396834 +H2-rtp_ETRS_PADE.inp 1 1.0E-14 -0.9022396835 H2-emd_restart.inp 2 H2-emd_restart-1.inp 2 -H2-rtp_restart.inp 1 -H2-rtp_restart-1.inp 1 -H2-rtp-efield.inp 1 +H2-rtp_restart.inp 1 1.0E-14 -0.9022396835 +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 -H2-rtp_ETRS_ARNOLDI.inp 1 +H2-rtp_ETRS_ARNOLDI.inp 1 1.0E-14 -0.9022396835 H2-emd_ETRS_ARNOLDI.inp 1 6e-12 diff --git a/tests/QS/regtest-rtp-3/TEST_FILES b/tests/QS/regtest-rtp-3/TEST_FILES index aa438b13f2..732752f618 100644 --- a/tests/QS/regtest-rtp-3/TEST_FILES +++ b/tests/QS/regtest-rtp-3/TEST_FILES @@ -1,13 +1,13 @@ -wfn_mix_0.inp 1 +wfn_mix_0.inp 1 1.0E-14 -17.19408422718460 wfn_mix_1.inp 1 1E-11 wfn_mix_2.inp 1 -wfn_mix_loc-0.inp 1 -wfn_mix_loc-1.inp 1 -wfn_mix_loc_mark-0.inp 1 -wfn_mix_loc_mark-1.inp 1 +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 +wfn_mix_loc_mark-1.inp 1 1.0E-14 -16.7508400488 H2O_excit_emd.inp 2 -H2O-delta-01.inp 1 -H2O-delta-02.inp 1 -H2O-delta-03.inp 1 -H2O-delta-04.inp 1 +H2O-delta-01.inp 1 1.0E-14 -16.8108819341 +H2O-delta-02.inp 1 1.0E-14 -17.1781989105 +H2O-delta-03.inp 1 1.0E-14 -16.8108818588 +H2O-delta-04.inp 1 1.0E-14 -17.1781985456 H2O_rtp_dbcsr_gemm.inp 2 diff --git a/tests/QS/regtest-sccs-1/TEST_FILES b/tests/QS/regtest-sccs-1/TEST_FILES index 67252e140b..408314bee4 100644 --- a/tests/QS/regtest-sccs-1/TEST_FILES +++ b/tests/QS/regtest-sccs-1/TEST_FILES @@ -1,5 +1,5 @@ # runs are executed in the same order as in this file # the second field tells which test should be run in order to compare with the last available output # e.g. 0 means do not compare anything, running is enough -H2O_sccs_td_fft.inp 1 1.0E-12 -H2O_sccs_td_cd5_fg.inp 1 1.0E-12 +H2O_sccs_td_fft.inp 1 1.0E-12 -17.22655035812108 +H2O_sccs_td_cd5_fg.inp 1 1.0E-12 -17.23617846673195 diff --git a/tests/QS/regtest-sccs-2/TEST_FILES b/tests/QS/regtest-sccs-2/TEST_FILES index 7bd7df264a..f913e87f9a 100644 --- a/tests/QS/regtest-sccs-2/TEST_FILES +++ b/tests/QS/regtest-sccs-2/TEST_FILES @@ -1,4 +1,4 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # Tests inputs for the SCCS models -H2O_sccs_otdiis_cd5.inp 1 1.0E-12 +H2O_sccs_otdiis_cd5.inp 1 1.0E-12 -17.22646287529282 diff --git a/tests/QS/regtest-sccs-3/TEST_FILES b/tests/QS/regtest-sccs-3/TEST_FILES index ee658d9258..49b025a55c 100644 --- a/tests/QS/regtest-sccs-3/TEST_FILES +++ b/tests/QS/regtest-sccs-3/TEST_FILES @@ -1,2 +1,2 @@ -H2O_sccs_td_cd5.inp 1 1.0E-12 +H2O_sccs_td_cd5.inp 1 1.0E-12 -17.22646320735104 H2O_sccs_td_cd5_geo_opt.inp 1 1.0E-12 diff --git a/tests/QS/regtest-sparsity/TEST_FILES b/tests/QS/regtest-sparsity/TEST_FILES index 2907a717ee..d1b43d5f63 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 +Ar-ref-1.inp 1 9e-14 -41.93881704587663 Ar-ref-2.inp 1 Ar-ref-3.inp 1 -Ar-ref-4.inp 1 6e-14 +Ar-ref-4.inp 1 6e-14 -42.28547136845750 Ar-ref-5.inp 1 Ar-ref-6.inp 1 diff --git a/tests/QS/regtest-spin-spin-1/TEST_FILES b/tests/QS/regtest-spin-spin-1/TEST_FILES index 969579559f..765c6e6035 100644 --- a/tests/QS/regtest-spin-spin-1/TEST_FILES +++ b/tests/QS/regtest-spin-spin-1/TEST_FILES @@ -6,6 +6,6 @@ ch4-gapw-issc-1.inp 0 ch4-gapw-issc-2.inp 36 2e-09 no-gapw-issc-1.inp 36 9e-05 -nh3-issc-op-1.inp 34 -ch4-gapw-issc-pso-1.inp 38 -he-polar-1.inp 38 +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-stress/TEST_FILES b/tests/QS/regtest-stress/TEST_FILES index 06b5562a6e..fbefe99cc6 100644 --- a/tests/QS/regtest-stress/TEST_FILES +++ b/tests/QS/regtest-stress/TEST_FILES @@ -1,5 +1,5 @@ -LiH-stress-lda-rks.inp 31 -LiH-stress-lda-uks.inp 31 -LiH-stress-pbe-rks.inp 31 -LiH-stress-pbe-uks.inp 31 -SiC-stress-pbe-nlcc.inp 31 +LiH-stress-lda-rks.inp 31 1.0E-14 1.432173E-02 +LiH-stress-lda-uks.inp 31 1.0E-14 -5.413E-02 +LiH-stress-pbe-rks.inp 31 1.0E-14 3.105924E-01 +LiH-stress-pbe-uks.inp 31 1.0E-14 1.151E-01 +SiC-stress-pbe-nlcc.inp 31 1.0E-14 -1.846324E+01 diff --git a/tests/QS/regtest-tddfpt/TEST_FILES b/tests/QS/regtest-tddfpt/TEST_FILES index 820597d9bf..59ab1f40d4 100644 --- a/tests/QS/regtest-tddfpt/TEST_FILES +++ b/tests/QS/regtest-tddfpt/TEST_FILES @@ -3,14 +3,14 @@ # 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_tddfpt-s-1.inp 37 +H2O_tddfpt-s-1.inp 37 1.0E-14 0.604250E+00 H2O_tddfpt-t-1.inp 37 7e-06 -NO_tddfpt-s-1.inp 37 +NO_tddfpt-s-1.inp 37 1.0E-14 0.399548E+00 NO_tddfpt-t-1.inp 37 8e-04 -H2O_tddfpt-s-2.inp 37 -H2O_tddfpt-t-2.inp 37 -NO_tddfpt-t-2.inp 37 -H2O_tddfpt-s-3.inp 37 -H2O_tddfpt-t-3.inp 37 +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 diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index 30c659c8e2..de6e994467 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -1,18 +1,18 @@ # The regtests of PBE and PBEsol exchange-correlation functionals # ensure the correct energies and analytical forces. -1He_PBE.inp 35 -1He_PBEsol.inp 35 -1He_PBE0.inp 35 -1He_PBEsol0.inp 35 -3He_PBE.inp 35 -3He_PBEsol.inp 35 -3He_PBE0.inp 35 -3He_PBEsol0.inp 35 -1Ne_PBE.inp 35 -1Ne_PBEsol.inp 35 +1He_PBE.inp 35 1.0E-14 -2.892132544940 +1He_PBEsol.inp 35 1.0E-14 -2.857059742372 +1He_PBE0.inp 35 1.0E-14 -2.894541926125 +1He_PBEsol0.inp 35 1.0E-14 -2.870771313275 +3He_PBE.inp 35 1.0E-14 -1.898978064584 +3He_PBEsol.inp 35 1.0E-14 -1.865368393941 +3He_PBE0.inp 35 1.0E-14 -1.898189558770 +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 -1H2_PBE.inp 1 -3H2_PBE.inp 1 8e-13 +1H2_PBE.inp 1 1.0E-14 -1.15888443194966 +3H2_PBE.inp 1 8e-13 -0.79527067237464 1H2_PBEsol.inp 1 2e-13 -3H2_PBEsol.inp 1 8e-14 +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 9efd52a84c..1a06fee0c2 100644 --- a/tests/SCPTB/regtest-1/TEST_FILES +++ b/tests/SCPTB/regtest-1/TEST_FILES @@ -4,14 +4,14 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #H2.inp 1 -h2.inp 1 -he.inp 1 -hf_1.inp 1 2e-13 +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_4.inp 1 3e-14 -si_0.inp 1 -si_1.inp 1 -si_2.inp 1 -si_3.inp 1 -si_4.inp 1 +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 +si_2.inp 1 1.0E-14 -24.09494951343367 +si_3.inp 1 1.0E-14 -24.09494951343370 +si_4.inp 1 1.0E-14 -24.09494951343368 diff --git a/tests/SE/regtest-2/TEST_FILES b/tests/SE/regtest-2/TEST_FILES index d1b6453301..18b2a93cd6 100644 --- a/tests/SE/regtest-2/TEST_FILES +++ b/tests/SE/regtest-2/TEST_FILES @@ -3,70 +3,70 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 -c2h4.inp 3 -ch2o.inp 3 -ch4.inp 3 -ch4-restart.inp 3 -h2o.inp 3 -h2o_lsd.inp 3 -h2op.inp 3 -hcn.inp 3 -hf.inp 3 -nh4.inp 3 -st.inp 3 +H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 +c2h4.inp 3 1.0E-14 -311.78373390456750 +ch2o.inp 3 1.0E-14 -475.58698781898636 +ch4.inp 3 1.0E-14 -180.05471494670974 +ch4-restart.inp 3 1.0E-14 -180.05471494670982 +h2o.inp 3 1.0E-14 -348.56201315272006 +h2o_lsd.inp 3 1.0E-14 -348.56201315083575 +h2op.inp 3 1.0E-14 -325.35457974557710 +hcn.inp 3 1.0E-14 -346.49686119222844 +hf.inp 3 1.0E-14 -499.98506659307861 +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 -h2o_lsd-ot.inp 3 2e-14 +h2o_lsd-ot.inp 3 2e-14 -348.56201309940252 # tests for high-spin ROKS -O-ROKS.inp 3 -O2-ROKS.inp 3 -NO2-ROKS.inp 3 -hf_z.inp 3 -h2o_meta.inp 2 +O-ROKS.inp 3 1.0E-14 -316.09951999999998 +O2-ROKS.inp 3 1.0E-14 -641.56947944509795 +NO2-ROKS.inp 3 1.0E-14 -746.41195758854042 +hf_z.inp 3 1.0E-14 -499.28113628477763 +h2o_meta.inp 2 1.0E-14 -0.127588615393E+02 # PDG -H2O-PDDG.inp 3 +H2O-PDDG.inp 3 1.0E-14 -327.87747718063764 # PM6 -b2h6_pm6.inp 3 -ch2o_pm6.inp 3 +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 4e-14 # d-orbitals analytical der -O2-ROKS-PM6.inp 3 -Pt-cis-2xpet3Cl2.inp 3 3e-14 -hcl.inp 3 +O2-ROKS-PM6.inp 3 1.0E-14 -580.14588779285589 +Pt-cis-2xpet3Cl2.inp 3 3e-14 -3116.62376488245218 +hcl.inp 3 1.0E-14 -279.22122951626676 hcl_ot.inp 3 1E-12 -hcl_z.inp 3 +hcl_z.inp 3 1.0E-14 -279.21403016786405 ZrF2-PM6.inp 3 4e-13 -Hg_cat.inp 3 -Hg_dicat.inp 29 -Hg_dicat2.inp 29 -Hg_dicat3.inp 29 -Fe2.inp 3 -FeC.inp 3 -FeH_1cat.inp 3 -FeH_7cat.inp 3 -FeH_8cat.inp 3 -FeH_9cat.inp 29 +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 +Hg_dicat3.inp 29 1.0E-14 679.86329923655944 +Fe2.inp 3 1.0E-14 -841.18110698087833 +FeC.inp 3 1.0E-14 -545.05816363206452 +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 -Pt-cis-2xpet3Cl2-si-noc.inp 3 3e-14 +Pt-cis-2xpet3Cl2-si-noc.inp 3 3e-14 -3116.62376488245218 #covering all special core-core PM6 interactions -CH3Cl2.inp 3 -c2h5cl.inp 3 -sio2.inp 3 +CH3Cl2.inp 3 1.0E-14 -675.24590158166950 +c2h5cl.inp 3 1.0E-14 -567.95662868873615 +sio2.inp 3 1.0E-14 -655.26147156431921 #S=1 preconditioners -stp1.inp 3 +stp1.inp 3 1.0E-14 -1789.84713338782581 stp2.inp 3 4e-14 -stp3.inp 3 -stp4.inp 3 -stp6.inp 3 +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 +scan_zn_1w_cp2k.inp 3 4e-14 -282.31129947389360 zn_1w_debug.inp 3 5e-12 #Jacobi diagonalization -H2O-32.inp 3 8e-13 +H2O-32.inp 3 8e-13 -10178.11028409535720 # Test for new option relax_multiplicity -O2-UKS-MNDO-relax_multip.inp 3 +O2-UKS-MNDO-relax_multip.inp 3 1.0E-14 -641.59778113983702 # dispersion 2h2o_disp1.inp 3 2h2o_disp2.inp 3 diff --git a/tests/SE/regtest-3-1/TEST_FILES b/tests/SE/regtest-3-1/TEST_FILES index 29beed021b..3d496c287f 100644 --- a/tests/SE/regtest-3-1/TEST_FILES +++ b/tests/SE/regtest-3-1/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 -H2O-MNDO-2.inp 3 -H-0.inp 11 -H2-0.inp 11 -H2.inp 11 -H2O-MNDO.inp 11 +H2O-MNDO-2.inp 3 1.0E-14 -351.42145109555821 +H-0.inp 11 1.0E-14 -0.319258384771667 +H2-0.inp 11 1.0E-14 -0.993280881213762 +H2.inp 11 1.0E-14 -0.037305167769230 +H2O-MNDO.inp 11 1.0E-14 -12.913048351744974 diff --git a/tests/SE/regtest-3-2/TEST_FILES b/tests/SE/regtest-3-2/TEST_FILES index b5bf739905..9abbc568f7 100644 --- a/tests/SE/regtest-3-2/TEST_FILES +++ b/tests/SE/regtest-3-2/TEST_FILES @@ -1,10 +1,10 @@ -H2_check.inp 11 -O2.inp 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 # dumped KDSO -H2O-MNDO-KDSOd.inp 3 +H2O-MNDO-KDSOd.inp 3 1.0E-14 -351.37908064005433 LM-KSDO.inp 3 4e-14 LM-KSDO-D.inp 3 3e-14 # Multipole with NONE MAX_EXPANSION diff --git a/tests/SE/regtest-3-3/TEST_FILES b/tests/SE/regtest-3-3/TEST_FILES index d3987422b5..370de7d053 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 +wfn_ex1.inp 3 5e-14 -636.12635377865820 wfn_ex2.inp 3 3e-14 wfn_ex3.inp 3 3e-14 wfn_ex4.inp 3 # EWALD with LSD H2O-4.inp 3 1e-11 # NDDO Stress tensor -LiH.inp 31 +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 14bcddbd88..98cfade4bf 100644 --- a/tests/SE/regtest-3-4/TEST_FILES +++ b/tests/SE/regtest-3-4/TEST_FILES @@ -2,9 +2,9 @@ SiO2_lr_quad.inp 11 2e-12 #XTL file Al2O3.inp 11 6e-14 #angvel_tol -gly_noangvel.inp 2 +gly_noangvel.inp 2 1.0E-14 -0.496541901720E+02 #extended cif test -Co_complex.inp 11 6e-11 +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 diff --git a/tests/SE/regtest-4/TEST_FILES b/tests/SE/regtest-4/TEST_FILES index e62e10fac8..a6aa35c8df 100644 --- a/tests/SE/regtest-4/TEST_FILES +++ b/tests/SE/regtest-4/TEST_FILES @@ -10,8 +10,8 @@ 5ring1.inp 3 1E-13 5ring2.inp 3 1E-13 5ring3.inp 3 1E-13 -6ring1.inp 3 1E-13 -6ring2.inp 3 2e-14 +6ring1.inp 3 1E-13 -896.90110401259108 +6ring2.inp 3 2e-14 -896.90118006230807 6ring3.inp 3 6ring4.inp 3 5e-13 6ring5.inp 3 2e-09 diff --git a/tests/SE/regtest/TEST_FILES b/tests/SE/regtest/TEST_FILES index c6e796b888..a6e0dff4bd 100644 --- a/tests/SE/regtest/TEST_FILES +++ b/tests/SE/regtest/TEST_FILES @@ -3,51 +3,51 @@ # e.g. 0 means do not compare anything, running is enough # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest -H2O-MNDO.inp 3 -c2h4.inp 3 -ch2o.inp 3 -ch4.inp 3 -ch4-restart.inp 3 -h2o.inp 3 -h2o_lsd.inp 3 -h2op.inp 3 -hcn.inp 3 -hf.inp 3 -nh4.inp 3 +H2O-MNDO.inp 3 1.0E-14 -351.41062851273358 +c2h4.inp 3 1.0E-14 -311.78373390456750 +ch2o.inp 3 1.0E-14 -475.58698781898693 +ch4.inp 3 1.0E-14 -180.05471494670974 +ch4-restart.inp 3 1.0E-14 -180.05471494670982 +h2o.inp 3 1.0E-14 -348.56201315272017 +h2o_lsd.inp 3 1.0E-14 -348.56201315083575 +h2op.inp 3 1.0E-14 -325.35457974557710 +hcn.inp 3 1.0E-14 -346.49686119222844 +hf.inp 3 1.0E-14 -499.98506659307856 +nh4.inp 3 1.0E-14 -256.98965446201606 st.inp 3 3e-11 # test the initial adaptation to OT ch4-ot.inp 3 -h2o_lsd-ot.inp 3 2e-14 +h2o_lsd-ot.inp 3 2e-14 -348.56201309940241 # tests for high-spin ROKS -O-ROKS.inp 3 -O2-ROKS.inp 3 -NO2-ROKS.inp 3 2e-14 +O-ROKS.inp 3 1.0E-14 -316.09951999999998 +O2-ROKS.inp 3 1.0E-14 -641.56947944509795 +NO2-ROKS.inp 3 2e-14 -746.41195754911917 #RM1 Model -c2h4_rm1.inp 3 +c2h4_rm1.inp 3 1.0E-14 -306.76506723638988 h2op_2.inp 3 2e-10 -h2po4.inp 3 1e-11 +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 # MNDOd (non-d element) -H2O-MNDOD.inp 3 -hcl.inp 3 -brcl.inp 3 9e-12 -sih_x.inp 3 -sih_y.inp 3 -tio.inp 3 +H2O-MNDOD.inp 3 1.0E-14 -351.41062850631869 +hcl.inp 3 1.0E-14 -277.98253318495540 +brcl.inp 3 9e-12 -421.70439235613492 +sih_x.inp 3 1.0E-14 -96.26092844300443 +sih_y.inp 3 1.0E-14 -96.26092844300442 +tio.inp 3 1.0E-14 -349.24954119989451 # integrals in-core -H2O-MNDO-si.inp 3 -H2O-MNDO-si-nc.inp 3 +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 +h2o_gks.inp 3 1.0E-14 -312.50238362395930 h2o_gks_p.inp 3 4e-14 # GKS INTEGRALS + EWALD -h2o_gks_e.inp 3 9e-14 +h2o_gks_e.inp 3 9e-14 -312.28506268669480 # ewald with a molecular topology defined -ice-ewald-mol.inp 3 -ice-ewald-nomol.inp 3 -ice-ewald-r_cut.inp 3 +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 1e-13 diff --git a/tests/optimize_input/regtest-1/TEST_FILES b/tests/optimize_input/regtest-1/TEST_FILES index 05c5d52207..372aa1adb2 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-stride.inp 45 +driver-stride.inp 45 1.0E-14 0.1072343388958498E+03