diff --git a/tests/LIBTEST/TEST_FILES b/tests/LIBTEST/TEST_FILES index b9d88a8bb6..a16b67d1c4 100644 --- a/tests/LIBTEST/TEST_FILES +++ b/tests/LIBTEST/TEST_FILES @@ -33,8 +33,8 @@ test_eri_mme_performance.inp 0 test_minimax.inp 0 test_shg_integrals_01.inp 0 test_shg_integrals_02.inp 0 -grid_ref_backend_ortho.inp 1 1e-14 -21.04944231395059 -grid_validate_ortho.inp 1 1e-14 -21.04944231395059 +grid_ref_backend_ortho.inp 1 2e-14 -21.04944231395059 +grid_validate_ortho.inp 1 2e-14 -21.04944231395059 grid_ref_backend_nonortho.inp 1 5e-13 -18.04976254476928 grid_validate_nonortho.inp 1 5e-13 -18.04976254476928 #EOF diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 2c1e76f3c8..868836b52f 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -4,8 +4,8 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM -Ar-qmmm.inp 1 7e-12 -5.23877205327694 -H2O-qmmm-gauss-1.inp 1 5e-14 -16.70851092184132 +Ar-qmmm.inp 1 2e-11 -5.23877205327694 +H2O-qmmm-gauss-1.inp 1 9e-14 -16.70851092184132 H2O-qmmm-gauss-2.inp 1 2e-13 -16.86188849951898 H2O-qmmm-gauss-3.inp 1 2e-13 -16.83342020737120 H2O-qmmm-gauss-4.inp 7 1.0E-14 -16.8201504947 @@ -13,7 +13,7 @@ H2O-qmmm-gauss-5.inp 1 2e-13 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 2e-13 -16.87501328403041 -H2O-qmmm-gauss-9.inp 1 5e-14 -16.69361998788292 +H2O-qmmm-gauss-9.inp 1 9e-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 2e-13 -16.85836829399367 @@ -26,5 +26,5 @@ H2O-qmmm-gauss-17.inp 7 1.0E-14 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 6e-13 -50.19552620361094 +H2O-qmmm-gauss-force-mixing-1.inp 1 7e-13 -50.19552620361094 #EOF diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES index 033e1d27db..c753680dc5 100644 --- a/tests/QMMM/QS/regtest-2-swave/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -7,7 +7,7 @@ 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-5.inp 1 3e-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 2e-12 -12.91960951301941 diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 3a9a0c0a36..f5253afd92 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -5,7 +5,7 @@ # for details see cp2k/tools/do_regtest # QM/MM links C4H10-qmmm-gauss-0.inp 1 4e-14 -27.99541166137045 -C4H10-qmmm-gauss-1.inp 1 2e-14 -27.99615935897715 +C4H10-qmmm-gauss-1.inp 1 5e-14 -27.99615935897715 C4H10-qmmm-gauss-2.inp 7 1.0E-14 -14.5644203760 C4H10-qmmm-gauss-3.inp 1 2e-13 -16.28646466174783 C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936 diff --git a/tests/QMMM/QS/regtest-4/TEST_FILES b/tests/QMMM/QS/regtest-4/TEST_FILES index d574610516..93bb4d667f 100644 --- a/tests/QMMM/QS/regtest-4/TEST_FILES +++ b/tests/QMMM/QS/regtest-4/TEST_FILES @@ -13,5 +13,5 @@ crys_per_qmmm_none.inp 1 7e-12 -0. acn-qmmm-re.inp 1 1e-12 -14.78512402427952 # check a qm/mm nasty topology acn-conn-1.inp 1 2e-10 -291.98859134043812 -wat_nacl.inp 11 8e-14 -16.691503876246994 +wat_nacl.inp 11 2e-13 -16.691503876246994 #EOF diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index 2a1fe0b964..bce7a664df 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 1e-13 -156.88271046728136 +C11H24-qmmmgapwall-gauss-0.inp 1 2e-13 -156.88271046728136 C11H24-qmmmgapw-gauss-0.inp 7 7e-12 -28.042197352500001 H2O-qmmm-gapw-fdbg.inp 1 7e-14 -16.93909155475008 H2O-qmmm-hfx.inp 2 1e-11 -17.6043379384 diff --git a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES index 8ccaaa18ff..7de992295f 100644 --- a/tests/QMMM/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QMMM/QS/regtest-lrigpw/TEST_FILES @@ -4,5 +4,5 @@ # 1 compares the last total energy in the file # for details see cp2k/tools/do_regtest # QM/MM links -C11H24-qmmm-gauss-0-lrigpw.inp 1 5.0E-13 -28.00745026098060 +C11H24-qmmm-gauss-0-lrigpw.inp 1 6.0E-13 -28.00745026098060 #EOF diff --git a/tests/QS/regtest-admm-4/TEST_FILES b/tests/QS/regtest-admm-4/TEST_FILES index 888a5e49dd..d6a4ccf11f 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 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 +2H2O-BLOCKED-PURIFY-OFF.inp 1 3e-13 -34.07703448825141 +2H2O-BLOCKED-PURIFY-FULL.inp 1 3e-13 -34.07711205541384 +2H2O-BLOCKED-PURIFY-BLOCKED.inp 1 3e-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 ac3b28bc14..9dc799face 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 2e-13 -34.07703448825141 +2H2O-BLOCKED-NONE_DM.inp 1 3e-13 -34.07703448825141 H2+-BLOCKED-NONE_DM.inp 1 2e-12 -0.45795647554813002 #EOF diff --git a/tests/QS/regtest-cdft-3/TEST_FILES b/tests/QS/regtest-cdft-3/TEST_FILES index 7ba8adc579..21d1eaaddc 100644 --- a/tests/QS/regtest-cdft-3/TEST_FILES +++ b/tests/QS/regtest-cdft-3/TEST_FILES @@ -14,8 +14,8 @@ HeH-mixed-cdft-3.inp 74 5e-10 # Coupling via Lowdin orthogonalization HeH-mixed-cdft-11.inp 76 5e-10 616.641603575543 # These tests give identical values of energies/atomic forces -HeH-mixed-cdft-4.inp 11 1e-13 -2.432588089626483 -HeH-mixed-cdft-5.inp 11 1e-13 -2.432588089626483 +HeH-mixed-cdft-4.inp 11 3e-13 -2.432588089626483 +HeH-mixed-cdft-5.inp 11 3e-13 -2.432588089626483 # MD tests HeH-mixed-cdft-6.inp 11 2e-11 -2.438344396867783 HeH-mixed-cdft-7.inp 11 2e-11 -2.438344396867765 @@ -25,11 +25,11 @@ HeH-mixed-cdft-12.inp 77 3e-12 # Electronic coupling and related HeH-mixed-cdft-8.inp 73 5e-10 509.054275709926 # Energy/Force -HeH-mixed-cdft-9.inp 11 2e-13 -2.432588089626460 +HeH-mixed-cdft-9.inp 11 3e-13 -2.432588089626460 # MD HeH-mixed-cdft-10.inp 11 2e-12 -2.438344396867396 # CDFT-CI HeH-mixed-cdft-13.inp 77 3e-12 -2.84548287253402 # Calculation with 3 CDFT states (prints out a couple of warnings because the last two are identical) -HeH-mixed-cdft-14.inp 11 2e-13 -2.432588089626441 +HeH-mixed-cdft-14.inp 11 3e-13 -2.432588089626441 #EOF diff --git a/tests/QS/regtest-gpw-1/TEST_FILES b/tests/QS/regtest-gpw-1/TEST_FILES index daa12ebe8e..aaafdabeb9 100644 --- a/tests/QS/regtest-gpw-1/TEST_FILES +++ b/tests/QS/regtest-gpw-1/TEST_FILES @@ -26,7 +26,7 @@ Ar-11.inp 1 2e-13 Ar-13.inp 1 8e-13 -21.19887770475340 # different pseudo style K2.inp 1 8e-12 -0.37652979317666 -H2.inp 1 1.0E-14 -1.06345574964568 +H2.inp 1 2e-14 -1.06345574964568 # printing of structure data H2O-geoopt.inp 1 8e-14 -17.15265559026891 H2O-fixed.inp 1 4e-14 -17.15247383327702 diff --git a/tests/QS/regtest-gpw-3/TEST_FILES b/tests/QS/regtest-gpw-3/TEST_FILES index 951f3e6175..ca230232a8 100644 --- a/tests/QS/regtest-gpw-3/TEST_FILES +++ b/tests/QS/regtest-gpw-3/TEST_FILES @@ -11,7 +11,7 @@ He2H-.inp 1 3e-08 -0 H+-bloechl.inp 1 6e-11 0.018423285333850001 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.inp 1 2e-13 -17.15579833528768 H2O-bloechl-Spl.inp 1 3e-13 -17.15578542650509 H2O-bloechl-restraint.inp 1 3e-12 -17.14839328266115 # S**2 diff --git a/tests/QS/regtest-gpw-4/TEST_FILES b/tests/QS/regtest-gpw-4/TEST_FILES index ad6022e34c..cfd0256157 100644 --- a/tests/QS/regtest-gpw-4/TEST_FILES +++ b/tests/QS/regtest-gpw-4/TEST_FILES @@ -39,11 +39,11 @@ H2O-meta_hydro.inp 1 2e-13 H2O-7.inp 1 3e-14 -17.14737299451047 #test wavelet based poisson solver for different boundary conditions H2O_wavelet_free.inp 1 2e-13 -16.59417144640717 -H2O_wavelet_free2.inp 1 6e-14 -16.58217277110943 +H2O_wavelet_free2.inp 1 7e-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 4e-13 -16.99998002342145 +H2O-8.inp 1 6e-13 -16.99998002342145 H2O-9.inp 1 5e-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-mp2-2/TEST_FILES b/tests/QS/regtest-mp2-2/TEST_FILES index 90882837e7..230de851bd 100644 --- a/tests/QS/regtest-mp2-2/TEST_FILES +++ b/tests/QS/regtest-mp2-2/TEST_FILES @@ -1,3 +1,3 @@ Ne2.inp 11 1e-13 -257.6386916124826 -H2O-02.inp 11 8e-14 -17.157097357548857 +H2O-02.inp 11 2e-13 -17.157097357548857 #EOF diff --git a/tests/QS/regtest-mp2-4/TEST_FILES b/tests/QS/regtest-mp2-4/TEST_FILES index 5392c22c1e..7bd320a17c 100644 --- a/tests/QS/regtest-mp2-4/TEST_FILES +++ b/tests/QS/regtest-mp2-4/TEST_FILES @@ -1,3 +1,3 @@ -H2O_NO_HFX.inp 11 7e-14 -17.253519557463612 +H2O_NO_HFX.inp 11 8e-14 -17.253519557463612 H2O_ADMM_MP2.inp 11 2e-11 -17.098151921486696 #EOF diff --git a/tests/QS/regtest-mp2-grad/TEST_FILES b/tests/QS/regtest-mp2-grad/TEST_FILES index 244b3b02d9..1ecbf767ac 100644 --- a/tests/QS/regtest-mp2-grad/TEST_FILES +++ b/tests/QS/regtest-mp2-grad/TEST_FILES @@ -1,6 +1,6 @@ H2O_grad_mme.inp 11 4e-09 -16.766973106034889 H2O_grad_gpw.inp 11 3e-08 -16.990049628200634 -H2_H2_no_freeHFX.inp 11 1e-13 -2.307711033963856 +H2_H2_no_freeHFX.inp 11 2e-13 -2.307711033963856 O2_dyn.inp 11 2e-11 -31.519148246527102 O2_dyn_mme.inp 72 1e-8 0.50585576 CH_dyn_screen.inp 11 2e-04 -5.700371305153854 diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index 0f6c7d70a1..f6800e8b39 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -32,7 +32,7 @@ H2O-dist-1.inp 1 7e-14 H2O-dist-2.inp 1 7e-14 -34.28553811389267 H2O-dist-3.inp 1 7e-14 -34.28553811389267 H2O-dist-4.inp 1 7e-14 -34.28553811389267 -H2O-dist-8.inp 1 8e-14 -33.47012389900991 +H2O-dist-8.inp 1 9e-14 -33.47012389900991 H2_trip.inp 1 2e-12 -0.71619563505473 C-sic-1.inp 1 5e-13 -5.25260234791279 C-sic-2.inp 1 1e-13 -5.28420620593518 @@ -47,5 +47,5 @@ H2O-plan-3.inp 0 #broyden minimization H2O-broy.inp 1 5.0E-14 -15.92280592863554 #BASIC_SPATIAL_DISTRIBUTION test -H2O-dist-17.inp 1 8e-14 -33.47012389900991 +H2O-dist-17.inp 1 9e-14 -33.47012389900991 #EOF diff --git a/tests/QS/regtest-ot/TEST_FILES b/tests/QS/regtest-ot/TEST_FILES index fa39dbbc9e..e958fe6dbd 100644 --- a/tests/QS/regtest-ot/TEST_FILES +++ b/tests/QS/regtest-ot/TEST_FILES @@ -41,9 +41,9 @@ He_a_xyz.inp 1 9e-14 - He_a_xz.inp 1 1e-13 -2.79892418663782 He_a_yz.inp 1 1e-13 -2.7989241866378198 He_a_xy.inp 1 1e-13 -2.79892418663782 -He_a_x.inp 1 4e-14 -2.79892988624903 -He_a_y.inp 1 4e-14 -2.79892988624903 -He_a_z.inp 1 4e-14 -2.79892988624903 +He_a_x.inp 1 8e-14 -2.79892988624903 +He_a_y.inp 1 8e-14 -2.79892988624903 +He_a_z.inp 1 8e-14 -2.79892988624903 # DOS H2O-geo-dos-1.inp 1 5e-14 -17.11090886164507 H2O-geo-dos-2.inp 1 5e-14 -17.11090886164507 diff --git a/tests/QS/regtest-ri-laplace-mp2/TEST_FILES b/tests/QS/regtest-ri-laplace-mp2/TEST_FILES index 060687db78..1df44645c8 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 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 +RI_laplace_MP2_CH3.inp 11 8e-14 -7.261764758834913 +RI_laplace_MP2_CH3_svd.inp 11 8e-14 -7.261748732493408 #EOF diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index dcd681d97d..c036ef4027 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -12,7 +12,7 @@ 1Ne_PBEsol.inp 35 1.0E-14 -128.492082107564 1Ne_PBE0.inp 35 1.0E-14 -128.83604144442799 1Ne_PBEsol0.inp 35 1.0E-14 -128.59698144628001 -1H2_PBE.inp 1 5e-14 -1.15888443195058 +1H2_PBE.inp 1 7e-14 -1.15888443195058 3H2_PBE.inp 1 8e-13 -0.79527067237622 1H2_PBEsol.inp 1 2e-13 -1.14060061541955 3H2_PBEsol.inp 1 1e-13 -0.77570074529878