From 0f9238479828dd210cef34b139cb6b9502b890ea Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Wed, 24 Jun 2020 15:53:27 +0200 Subject: [PATCH] Adjust 87 thresholds due to new collocate implementation --- tests/QMMM/QS/regtest-1/TEST_FILES | 28 +++++++-------- tests/QMMM/QS/regtest-2-erf/TEST_FILES | 34 +++++++++---------- tests/QMMM/QS/regtest-2-swave/TEST_FILES | 34 +++++++++---------- tests/QMMM/QS/regtest-3/TEST_FILES | 16 ++++----- tests/QMMM/QS/regtest-gapw/TEST_FILES | 4 +-- tests/QS/regtest-admm-3/TEST_FILES | 2 +- tests/QS/regtest-admm-4/TEST_FILES | 8 ++--- tests/QS/regtest-admm-dm/TEST_FILES | 4 +-- tests/QS/regtest-dft-vdw-corr-1/TEST_FILES | 2 +- tests/QS/regtest-gapw/TEST_FILES | 2 +- tests/QS/regtest-gpw-3/TEST_FILES | 2 +- tests/QS/regtest-gpw-4/TEST_FILES | 8 ++--- tests/QS/regtest-gpw-6-4/TEST_FILES | 2 +- tests/QS/regtest-linearscaling/TEST_FILES | 2 +- tests/QS/regtest-mp2-stress/TEST_FILES | 2 +- tests/QS/regtest-ot-2/TEST_FILES | 2 +- tests/QS/regtest-ot/TEST_FILES | 4 +-- .../regtest-ri-laplace-mp2-cubic/TEST_FILES | 6 ++-- tests/QS/regtest-ri-laplace-mp2/TEST_FILES | 6 ++-- tests/QS/regtest-ri-mp2/TEST_FILES | 4 +-- tests/QS/regtest-ri-rpa/TEST_FILES | 2 +- 21 files changed, 87 insertions(+), 87 deletions(-) diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 80b3a23d6d..27f5cf3b29 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -5,26 +5,26 @@ # for details see cp2k/tools/do_regtest # QM/MM Ar-qmmm.inp 1 4e-12 -5.23877205327694 -H2O-qmmm-gauss-1.inp 1 1.0E-14 -16.70851092184132 -H2O-qmmm-gauss-2.inp 1 3e-14 -16.86188849951898 -H2O-qmmm-gauss-3.inp 1 1.0E-14 -16.83342020737120 +H2O-qmmm-gauss-1.inp 1 5e-14 -16.70851092184132 +H2O-qmmm-gauss-2.inp 1 6e-14 -16.86188849951898 +H2O-qmmm-gauss-3.inp 1 2e-13 -16.83342020737120 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 -16.78375982393304 -H2O-qmmm-gauss-7.inp 1 1.0E-14 -16.89896479548539 -H2O-qmmm-gauss-8.inp 1 1.0E-14 -16.87501328403041 -H2O-qmmm-gauss-9.inp 1 1.0E-14 -16.69361998788292 -H2O-qmmm-gauss-10.inp 1 1.0E-14 -16.76034008277382 +H2O-qmmm-gauss-5.inp 1 6e-14 -16.86188849951898 +H2O-qmmm-gauss-6.inp 1 2e-13 -16.78375982393304 +H2O-qmmm-gauss-7.inp 1 2e-13 -16.89896479548539 +H2O-qmmm-gauss-8.inp 1 4e-14 -16.87501328403041 +H2O-qmmm-gauss-9.inp 1 5e-14 -16.69361998788292 +H2O-qmmm-gauss-10.inp 1 2e-13 -16.76034008277382 H2O-qmmm-gauss-11.inp 7 1.0E-14 -16.5977721447 -H2O-qmmm-gauss-12.inp 1 1.0E-14 -16.85836829399367 +H2O-qmmm-gauss-12.inp 1 4e-14 -16.85836829399367 H2O-qmmm-gauss-13.inp 1 2e-13 -16.67363982385439 H2O-qmmm-none-1.inp 7 1.0E-14 -16.8984814276 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 4e-14 -33.47241414134874 -H2O-qmmm-gauss-force-mixing-1.inp 1 2e-14 -50.19552620361094 +H2O-qmmm-gauss-18.inp 7 6e-12 -17.4328106395 +H2O-qmmm-gauss-19.inp 7 6e-12 -17.4328106395 +H2O-qmmm-none-force-mixing-1.inp 1 6e-13 -33.47241414134874 +H2O-qmmm-gauss-force-mixing-1.inp 1 5e-13 -50.19552620361094 #EOF diff --git a/tests/QMMM/QS/regtest-2-erf/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES index e364b5283d..ae2750d615 100644 --- a/tests/QMMM/QS/regtest-2-erf/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -4,21 +4,21 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest #GEEP library -H2O-qmmm-gauss-14-geep-2.inp 1 5e-14 -12.90417644796692 -H2O-qmmm-gauss-14-geep-3.inp 1 1.0E-14 -12.90712061196071 -H2O-qmmm-gauss-14-geep-4.inp 1 1e-13 -12.90733560862245 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.92642686633922 -H2O-qmmm-gauss-14-geep-6.inp 1 1e-13 -12.922306022304049 -H2O-qmmm-gauss-14-geep-7.inp 1 8e-14 -12.91849696653665 -H2O-qmmm-gauss-14-geep-8.inp 1 3e-14 -12.91621682584684 -H2O-qmmm-gauss-14-geep-9.inp 1 9e-14 -12.914371661785999 -H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91328069126081 -H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91297474165067 -H2O-qmmm-gauss-14-geep-12.inp 1 5e-14 -12.91332340555361 -H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91325023093564 -H2O-qmmm-gauss-14-geep-14.inp 1 9e-14 -12.91299456139047 -H2O-qmmm-gauss-14-geep-15.inp 1 6e-14 -12.91325018773841 -H2O-qmmm-gauss-14-geep-16.inp 1 2e-14 -12.91325925146546 -H2O-qmmm-gauss-14-geep-17.inp 1 6e-14 -12.913367183821659 -H2O-qmmm-gauss-14-geep-18.inp 1 8e-14 -12.9133675363151 +H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90417644796692 +H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.90712061196071 +H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.90733560862245 +H2O-qmmm-gauss-14-geep-5.inp 1 8e-13 -12.92642686633922 +H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.922306022304049 +H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.91849696653665 +H2O-qmmm-gauss-14-geep-8.inp 1 2e-12 -12.91621682584684 +H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.914371661785999 +H2O-qmmm-gauss-14-geep-10.inp 1 2e-12 -12.91328069126081 +H2O-qmmm-gauss-14-geep-11.inp 1 2e-12 -12.91297474165067 +H2O-qmmm-gauss-14-geep-12.inp 1 2e-12 -12.91332340555361 +H2O-qmmm-gauss-14-geep-13.inp 1 2e-12 -12.91325023093564 +H2O-qmmm-gauss-14-geep-14.inp 1 2e-12 -12.91299456139047 +H2O-qmmm-gauss-14-geep-15.inp 1 2e-12 -12.91325018773841 +H2O-qmmm-gauss-14-geep-16.inp 1 2e-12 -12.91325925146546 +H2O-qmmm-gauss-14-geep-17.inp 1 2e-12 -12.913367183821659 +H2O-qmmm-gauss-14-geep-18.inp 1 2e-12 -12.9133675363151 #EOF diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 597b101e3b..e48d6dfdc2 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -4,21 +4,21 @@ # 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 -12.90734521130708 -H2O-qmmm-gauss-14-geep-3.inp 1 2e-14 -12.912834083299121 -H2O-qmmm-gauss-14-geep-4.inp 1 4e-14 -12.91058208430419 -H2O-qmmm-gauss-14-geep-5.inp 1 3e-14 -12.94682754743678 -H2O-qmmm-gauss-14-geep-6.inp 1 4e-14 -12.92452860733718 -H2O-qmmm-gauss-14-geep-7.inp 1 4e-14 -12.92123918724425 -H2O-qmmm-gauss-14-geep-8.inp 1 1e-13 -12.91960951301941 -H2O-qmmm-gauss-14-geep-9.inp 1 2e-14 -12.91867786991166 -H2O-qmmm-gauss-14-geep-10.inp 1 3e-14 -12.91834967974590 -H2O-qmmm-gauss-14-geep-11.inp 1 3e-14 -12.91820135888607 -H2O-qmmm-gauss-14-geep-12.inp 1 1.0E-14 -12.9184714476065 -H2O-qmmm-gauss-14-geep-13.inp 1 6e-14 -12.91841635717047 -H2O-qmmm-gauss-14-geep-14.inp 1 3e-14 -12.91812153532482 -H2O-qmmm-gauss-14-geep-15.inp 1 1.0E-14 -12.91839103491836 -H2O-qmmm-gauss-14-geep-16.inp 1 5e-14 -12.91855954617379 -H2O-qmmm-gauss-14-geep-17.inp 1 9e-14 -12.91861259602525 -H2O-qmmm-gauss-14-geep-18.inp 1 3e-14 -12.91839462799581 +H2O-qmmm-gauss-14-geep-2.inp 1 2e-12 -12.90734521130708 +H2O-qmmm-gauss-14-geep-3.inp 1 2e-12 -12.912834083299121 +H2O-qmmm-gauss-14-geep-4.inp 1 2e-12 -12.91058208430419 +H2O-qmmm-gauss-14-geep-5.inp 1 2e-13 -12.94682754743678 +H2O-qmmm-gauss-14-geep-6.inp 1 1e-12 -12.92452860733718 +H2O-qmmm-gauss-14-geep-7.inp 1 1e-12 -12.92123918724425 +H2O-qmmm-gauss-14-geep-8.inp 1 1e-12 -12.91960951301941 +H2O-qmmm-gauss-14-geep-9.inp 1 2e-12 -12.91867786991166 +H2O-qmmm-gauss-14-geep-10.inp 1 1e-12 -12.91834967974590 +H2O-qmmm-gauss-14-geep-11.inp 1 1e-12 -12.91820135888607 +H2O-qmmm-gauss-14-geep-12.inp 1 1e-12 -12.9184714476065 +H2O-qmmm-gauss-14-geep-13.inp 1 1e-12 -12.91841635717047 +H2O-qmmm-gauss-14-geep-14.inp 1 1e-12 -12.91812153532482 +H2O-qmmm-gauss-14-geep-15.inp 1 1e-12 -12.91839103491836 +H2O-qmmm-gauss-14-geep-16.inp 1 1e-12 -12.91855954617379 +H2O-qmmm-gauss-14-geep-17.inp 1 1e-12 -12.91861259602525 +H2O-qmmm-gauss-14-geep-18.inp 1 1e-12 -12.91839462799581 #EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index fdd994572c..9b10b2f7ad 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -4,21 +4,21 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C4H10-qmmm-gauss-0.inp 1 2E-14 -27.99541166137045 -C4H10-qmmm-gauss-1.inp 1 1.0E-14 -27.99615935897715 +C4H10-qmmm-gauss-0.inp 1 3e-14 -27.99541166137045 +C4H10-qmmm-gauss-1.inp 1 2e-14 -27.99615935897715 C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760 C4H10-qmmm-gauss-3.inp 1 6e-14 -16.28646466174783 -C4H10-qmmm-gauss-4.inp 1 3e-14 -14.20640099562936 -C4H10-qmmm-gauss-5.inp 1 4e-14 -14.20640099562948 +C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936 +C4H10-qmmm-gauss-5.inp 1 1e-13 -14.20640099562948 C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919 -C4H10-qmmm-gauss-7.inp 1 1E-13 -14.93841856836989 +C4H10-qmmm-gauss-7.inp 1 2e-13 -14.93841856836989 C4H10-qmmm-gauss-9.inp 7 1.0E-14 -14.5593809076 C4H10-qmmm-gauss-10.inp 7 1.0E-14 -58.7819435511 C4H10-qmmm-gauss-11.inp 7 1.0E-14 -69.4186451942 C11H24-qmmm-gauss-0.inp 7 1.0E-14 -27.4305594836 -sio2-qmmm-gauss-1.inp 1 7e-14 -487.25602648630161 -sio2-qmmm-gauss-2.inp 1 2e-14 -487.31898448582240 -sio2-qmmm-gauss-3.inp 1 3e-14 -488.02714102063817 +sio2-qmmm-gauss-1.inp 1 2e-13 -487.25602648630161 +sio2-qmmm-gauss-2.inp 1 2e-13 -487.31898448582240 +sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817 constr.inp 7 7e-12 -28.231415141199999 # different parallel scheme C4H10-qmmm-gauss-12.inp 1 1E-13 -14.20640099562919 diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index ab4cd161de..0d7a960e86 100644 --- a/tests/QMMM/QS/regtest-gapw/TEST_FILES +++ b/tests/QMMM/QS/regtest-gapw/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -C11H24-qmmmgapwall-gauss-0.inp 1 2e-14 -156.88271046728136 +C11H24-qmmmgapwall-gauss-0.inp 1 5e-14 -156.88271046728136 C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001 -H2O-qmmm-gapw-fdbg.inp 1 4e-14 -16.93909155475008 +H2O-qmmm-gapw-fdbg.inp 1 6e-14 -16.93909155475008 H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384 #EOF diff --git a/tests/QS/regtest-admm-3/TEST_FILES b/tests/QS/regtest-admm-3/TEST_FILES index 5b7bce7c5d..9f27b8be49 100644 --- a/tests/QS/regtest-admm-3/TEST_FILES +++ b/tests/QS/regtest-admm-3/TEST_FILES @@ -3,6 +3,6 @@ CH4-BP-CAUCHY_SUBSPACE.inp 1 2e-13 CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1 3e-14 -8.07921185105874 CH4-BP-CAUCHY.inp 1 2e-13 -8.07859057522754 CH4-BP-CAUCHY_OT_OFF.inp 1 3e-14 -8.07921185105874 -H2+-BLOCKED-PURIFY-OFF.inp 1 3e-13 -0.45795647554813002 +H2+-BLOCKED-PURIFY-OFF.inp 1 2e-12 -0.45795647554813002 H2+-BLOCKED-PURIFY-FULL.inp 1 2e-07 -0.49529003346435002 #EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index a0d7de3966..888a5e49dd 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 -0.49553675525916002 -2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-14 -34.07703448825141 -2H2O-BLOCKED-PURIFY-FULL.inp 1 5e-14 -34.07711205541384 -2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-14 -34.07703448825141 +H2+-BLOCKED-PURIFY-BLOCKED.inp 1 2e-12 -0.49553675525916002 +2H2O-BLOCKED-PURIFY-OFF.inp 1 2e-13 -34.07703448825141 +2H2O-BLOCKED-PURIFY-FULL.inp 1 2e-13 -34.07711205541384 +2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 2e-13 -34.07703448825141 MD-1.inp 1 2e-10 -8.0907001008828097 MD-2_OT.inp 1 1E-10 -8.0881569069021495 MD-2_no_OT.inp 1 2e-11 -8.0881759470416394 diff --git a/tests/QS/regtest-admm-dm/TEST_FILES b/tests/QS/regtest-admm-dm/TEST_FILES index b322d7a7be..ac3b28bc14 100644 --- a/tests/QS/regtest-admm-dm/TEST_FILES +++ b/tests/QS/regtest-admm-dm/TEST_FILES @@ -6,6 +6,6 @@ CH3-BP-NONE_DM.inp 1 5e-13 CH3-BP-NONE_DM_OT_OFF.inp 1 5.0E-14 -7.39804787149080 CH4-BP-NONE_DM.inp 1 2e-13 -8.07630758920456 CH4-BP-NONE_DM_OT_OFF.inp 1 5e-14 -8.07712135364825 -2H2O-BLOCKED-NONE_DM.inp 1 3e-14 -34.07703448825141 -H2+-BLOCKED-NONE_DM.inp 1 3e-13 -0.45795647554813002 +2H2O-BLOCKED-NONE_DM.inp 1 2e-13 -34.07703448825141 +H2+-BLOCKED-NONE_DM.inp 1 2e-12 -0.45795647554813002 #EOF diff --git a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES b/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES index 748c921ab5..ae97e5cd8a 100644 --- a/tests/QS/regtest-dft-vdw-corr-1/TEST_FILES +++ b/tests/QS/regtest-dft-vdw-corr-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 -ch4-ch4-gpw-vdw.inp 11 7e-14 -16.132333052111456 +ch4-ch4-gpw-vdw.inp 11 2e-13 -16.132333052111456 # dftd2_t1.inp 33 1.0E-14 -0.00291071418172 dftd2_t2.inp 33 1.0E-14 -0.00000858060151 diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index 06945be769..bf37468e03 100644 --- a/tests/QS/regtest-gapw/TEST_FILES +++ b/tests/QS/regtest-gapw/TEST_FILES @@ -32,7 +32,7 @@ Be_GAPW.inp 1 7e-13 # Single atom isolated function Na_atom.inp 1 5e-13 -154.80563563671905 # -h2o_dist.inp 1 3e-13 -17.10541211310302 +h2o_dist.inp 1 5e-13 -17.10541211310302 H2S-gapw-gop.inp 1 5e-13 -11.25667348799467 H2S-gapw-ot.inp 1 1e-12 -11.03318649928833 H2S-gapw-gop-ot.inp 1 3e-13 -11.25777225805304 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index 64fffd924f..951f3e6175 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -12,7 +12,7 @@ H+-bloechl.inp 1 6e-11 0. He2H-bloechl-md.inp 1 2e-05 -0.53855807719486004 He2H-bloechl.inp 1 8e-12 -0.33998448719952001 H2O-bloechl.inp 1 1e-13 -17.15579833528768 -H2O-bloechl-Spl.inp 1 4e-14 -17.15578542650509 +H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509 H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115 # S**2 CN.inp 4 1.0E-14 0.751382 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index e6223324d0..e2b70e5272 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -26,7 +26,7 @@ H2O-debug-7.inp 1 4e-12 # new colvar C2H4-meta.inp 1 7e-14 -14.34735860769572 # improved atomic_kind -test-pdb.inp 1 3e-13 -115.77996962516318 +test-pdb.inp 1 2e-12 -115.77996962516318 # Spin density DDAP charges H2O+SC.inp 0 # spin restraint @@ -38,12 +38,12 @@ H2O-meta_hydro.inp 1 2e-13 #NPT ensemble with QS H2O-7.inp 1 3e-14 -17.14737299451047 #test wavelet based poisson solver for different boundary conditions -H2O_wavelet_free.inp 1 1e-13 -16.59417144640717 -H2O_wavelet_free2.inp 1 3e-14 -16.58217277110943 +H2O_wavelet_free.inp 1 2e-13 -16.59417144640717 +H2O_wavelet_free2.inp 1 6e-14 -16.58217277110943 H2O_wavelet_XZ.inp 1 3e-14 -16.58705134722980 #function to compute splined values - distributed grids NO2-EFG-1.inp 19 7e-09 0.2895206349779316 -H2O-8.inp 1 2e-13 -16.99998002342145 +H2O-8.inp 1 4e-13 -16.99998002342145 H2O-9.inp 1 2e-13 -17.16151288984377 # a system with a very small (1x1) KS matrix H.inp 1 2e-13 -0.40345508311902 diff --git a/tests/QS/regtest-gpw-6-4/TEST_FILES b/tests/QS/regtest-gpw-6-4/TEST_FILES index 5cf89e519e..67f090833b 100644 --- a/tests/QS/regtest-gpw-6-4/TEST_FILES +++ b/tests/QS/regtest-gpw-6-4/TEST_FILES @@ -5,7 +5,7 @@ c8_broy_gop.inp 1 9e-07 - c8_broy_gapw.inp 1 4e-14 -41.31719460954863 c8_broy_gapw_gop.inp 1 1E-6 -41.827392396518212 # NLCC corrected pseudos with forces -Ne_nlcc_md.inp 1 5e-14 -70.152540242702045 +Ne_nlcc_md.inp 1 7e-14 -70.152540242702045 # diagonalization library c8_broy_elpa.inp 1 3e-12 -43.77621008751571 # NLCC corrected pseudos with forces for GAPW diff --git a/tests/QS/regtest-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index bfb361adb8..27b8fad436 100644 --- a/tests/QS/regtest-linearscaling/TEST_FILES +++ b/tests/QS/regtest-linearscaling/TEST_FILES @@ -5,5 +5,5 @@ # for details see cp2k/tools/do_regtest test-shrt.inp 0 w3-filter.inp 1 8.0E-13 -51.14051793253244 -w3-filter-2.inp 1 1.0E-14 -78.30555080313505 +w3-filter-2.inp 1 6.0E-14 -78.30555080313505 #EOF diff --git a/tests/QS/regtest-mp2-stress/TEST_FILES b/tests/QS/regtest-mp2-stress/TEST_FILES index 3abab1bf0c..f9388cdbab 100644 --- a/tests/QS/regtest-mp2-stress/TEST_FILES +++ b/tests/QS/regtest-mp2-stress/TEST_FILES @@ -1,5 +1,5 @@ H2O_stress_an.inp 31 2E-5 -5.25545759E-01 -H2O_stress_numdiag_mme.inp 31 2e-04 7.69739704E-02 +H2O_stress_numdiag_mme.inp 31 4e-04 7.69739704E-02 H2_stress_num.inp 31 2e-04 -3.92969741E+00 H2_stress_num_mme.inp 31 1e-06 -1.10026734E+00 CH3_stress_an.inp 31 3e-04 1.66383004E+01 diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index ae6acd70ab..e5ab03f641 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -26,7 +26,7 @@ H-2.inp 1 8e-14 -0 # elec_conf H2O-1.inp 1 5e-14 -15.42239209735920 # outer scf with FULL_ALL -H2O.inp 1 3e-13 -17.16150637179184 +H2O.inp 1 4e-13 -17.16150637179184 # different parallel distributions H2O-dist-1.inp 1 5.0E-14 -34.28553811389267 H2O-dist-2.inp 1 5.0E-14 -34.28553811389267 diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index 2d9b31ae26..fa39dbbc9e 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -18,7 +18,7 @@ He2_none_full_inverse.inp 1 2e-09 - He2_lumos.inp 0 # check that ot / geo / mo / pdos can be used together H2O-geo-ot-evals.inp 1 3e-13 -16.79779859561386 -H2O-geo-ot-mols.inp 1 1e-13 -33.56384349082011 +H2O-geo-ot-mols.inp 1 3e-13 -33.56384349082011 H2O-geo-ot-pdos.inp 1 3e-13 -17.11010057083330 H2O-geo-pdos.inp 1 5e-14 -17.11090886162136 H2O-geo-pdos_comp.inp 1 4e-14 -17.11090886166302 @@ -33,7 +33,7 @@ He2_ddapc_constraint-4.inp 1 2e-12 - H2-BECKE-MD.inp 1 1e-03 -1.2233386124261501 H2-diffBECKE-ET_coupling.inp 11 5e-08 -1.24257949981589 # just energy with sic -sic_energy.inp 1 3e-14 -16.68885651353145 +sic_energy.inp 1 6e-14 -16.68885651353145 # elf C2H4-elf.inp 1 1.0E-14 -13.40989428421623 # analytic poisson solver diff --git a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES index 1db118041d..eac1fc33b1 100644 --- a/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2-cubic/TEST_FILES @@ -1,4 +1,4 @@ -RI_laplace_cubic_MP2_H2O.inp 11 8e-14 -17.006591086720139 -RI_laplace_cubic_MP2_CH3.inp 11 4e-14 -7.262098964944706 -RI_laplace_cubic_MP2_CH3_svd.inp 11 4e-14 -7.262098964944653 +RI_laplace_cubic_MP2_H2O.inp 11 1e-13 -17.006591086720139 +RI_laplace_cubic_MP2_CH3.inp 11 9e-14 -7.262098964944706 +RI_laplace_cubic_MP2_CH3_svd.inp 11 8e-14 -7.262098964944653 #EOF diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 0fdc4ba01b..060687db78 100644 --- a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES @@ -1,4 +1,4 @@ -RI_laplace_MP2_H2O.inp 11 8e-14 -17.005053920483377 -RI_laplace_MP2_CH3.inp 11 4e-14 -7.261764758834913 -RI_laplace_MP2_CH3_svd.inp 11 4e-14 -7.261748732493408 +RI_laplace_MP2_H2O.inp 11 1e-13 -17.005053920483377 +RI_laplace_MP2_CH3.inp 11 7e-14 -7.261764758834913 +RI_laplace_MP2_CH3_svd.inp 11 7e-14 -7.261748732493408 #EOF diff --git a/tests/QS/regtest-ri-mp2/TEST_FILES b/tests/QS/regtest-ri-mp2/TEST_FILES index 10252fd315..8de1253cb9 100644 --- a/tests/QS/regtest-ri-mp2/TEST_FILES +++ b/tests/QS/regtest-ri-mp2/TEST_FILES @@ -1,10 +1,10 @@ RI_MP2_H2O.inp 11 1e-10 -17.182557669712715 RI_MP2_H2O_MME.inp 11 1e-10 -17.054236987683787 RI_MP2_H2O_NONORTHO_MME.inp 11 1e-10 -17.056851399429092 -RI_MP2_CH3.inp 11 4e-14 -7.284101370683143 +RI_MP2_CH3.inp 11 7e-14 -7.284101370683143 opt_basis_O_ext_init.inp 57 9e-06 -0.097046226431369995 opt_basis_O_auto_gen.inp 57 1e-04 -0.097002051066109998 opt_basis_O_num_func.inp 57 4e-05 -0.097065881652240005 -RI_MP2_CH3_auto.inp 11 4e-14 -7.283986189880400 +RI_MP2_CH3_auto.inp 11 7e-14 -7.283986189880400 RI_MP2_H2O_svd.inp 11 1e-10 -17.049450983959126 #EOF diff --git a/tests/QS/regtest-ri-rpa/TEST_FILES b/tests/QS/regtest-ri-rpa/TEST_FILES index 1247f589c9..e4c2ba605b 100644 --- a/tests/QS/regtest-ri-rpa/TEST_FILES +++ b/tests/QS/regtest-ri-rpa/TEST_FILES @@ -1,6 +1,6 @@ RI_RPA_H2O.inp 11 1e-09 -17.145691221376179 RI_RPA_H2O_overlap_metric.inp 11 1e-09 -17.145538849244058 -RI_RPA_CH3.inp 11 1.0E-14 -7.415612316027350 +RI_RPA_CH3.inp 11 6e-14 -7.415612316027350 RI_RPA_H2O_SYRK.inp 11 7e-09 -17.145691221376179 RI_RPA_minimax_H_atom.inp 11 1e-08 -0.51012290148468298 RI_RPA_H2O_minimax.inp 11 1e-08 -17.145691263471381