diff --git a/tests/QMMM/QS/regtest-1/TEST_FILES b/tests/QMMM/QS/regtest-1/TEST_FILES index 6e8124817a..8fd71afdaa 100644 --- a/tests/QMMM/QS/regtest-1/TEST_FILES +++ b/tests/QMMM/QS/regtest-1/TEST_FILES @@ -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 5e-13 -50.19552620361094 +H2O-qmmm-gauss-force-mixing-1.inp 1 6e-13 -50.19552620361094 #EOF diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 94945f7f15..a205dad449 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -4,10 +4,10 @@ # 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 3e-14 -27.99541166137045 +C4H10-qmmm-gauss-0.inp 1 4e-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 8e-14 -16.28646466174783 +C4H10-qmmm-gauss-3.inp 1 1e-13 -16.28646466174783 C4H10-qmmm-gauss-4.inp 1 2e-13 -14.20640099562936 C4H10-qmmm-gauss-5.inp 1 2e-13 -14.20640099562948 C4H10-qmmm-gauss-6.inp 1 1E-13 -14.20640099562919 @@ -17,7 +17,7 @@ C4H10-qmmm-gauss-10.inp 7 1.0E-14 - 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 2e-13 -487.25602648630161 -sio2-qmmm-gauss-2.inp 1 2e-13 -487.31898448582240 +sio2-qmmm-gauss-2.inp 1 3e-13 -487.31898448582240 sio2-qmmm-gauss-3.inp 1 2e-13 -488.02714102063817 constr.inp 7 7e-12 -28.231415141199999 # different parallel scheme diff --git a/tests/QMMM/QS/regtest-gapw/TEST_FILES b/tests/QMMM/QS/regtest-gapw/TEST_FILES index fe91c5221e..9134736c50 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 5e-14 -156.88271046728136 +C11H24-qmmmgapwall-gauss-0.inp 1 7e-14 -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/QS/regtest-dm-ls-scf-3/TEST_FILES b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES index 8931c00ded..58084d5c66 100644 --- a/tests/QS/regtest-dm-ls-scf-3/TEST_FILES +++ b/tests/QS/regtest-dm-ls-scf-3/TEST_FILES @@ -1,9 +1,9 @@ H2O-32-dftb-ls-7.inp 11 1e-14 -65.156508767453730 H2O-32-dftb-ls-8.inp 11 1e-14 -65.156509052448342 H2O-32-dftb-trs4-dyn.inp 11 1e-14 -32.574186126112359 -H2_curvy-1.inp 11 1e-13 -27.808687287777047 +H2_curvy-1.inp 11 2e-13 -27.808687287777047 H2_curvy-2.inp 11 2e-13 -27.808687287777051 -H2_curvy-3.inp 11 1e-13 -27.808687287777047 +H2_curvy-3.inp 11 2e-13 -27.808687287777047 H2O-chebyshev-01.inp 11 1e-14 -32.574187281046839 H2O-ewindow-01.inp 11 2e-13 -17.178459065026125 H2O-dft-ecube.inp 11 1e-13 -51.496123149381503 diff --git a/tests/QS/regtest-gapw-4/TEST_FILES b/tests/QS/regtest-gapw-4/TEST_FILES index d32460ad96..f17bee3556 100644 --- a/tests/QS/regtest-gapw-4/TEST_FILES +++ b/tests/QS/regtest-gapw-4/TEST_FILES @@ -28,7 +28,7 @@ H2O_Onopaw_gop.inp 1 1e-13 Fe.inp 1 6e-14 -1169.32261586004188 # GAPW with an external potential H2O_constant_extpot_GAPW.inp 1 2e-13 -17.156932432160339 -H2O_uniform_efield_GAPW.inp 1 6e-14 -17.15696477358598 +H2O_uniform_efield_GAPW.inp 1 2e-13 -17.15696477358598 #XAS with for beta channel O2_xas_beta_spin.inp 84 2e-14 -20.79715367779695 #EOF diff --git a/tests/QS/regtest-gapw/TEST_FILES b/tests/QS/regtest-gapw/TEST_FILES index bf37468e03..dcddf8237f 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 5e-13 -17.10541211310302 +h2o_dist.inp 1 6e-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-linearscaling/TEST_FILES b/tests/QS/regtest-linearscaling/TEST_FILES index 27b8fad436..130f8bf473 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 6.0E-14 -78.30555080313505 +w3-filter-2.inp 1 7e-14 -78.30555080313505 #EOF diff --git a/tests/QS/regtest-lrigpw/TEST_FILES b/tests/QS/regtest-lrigpw/TEST_FILES index a35dd302d9..2e0e0b41ff 100644 --- a/tests/QS/regtest-lrigpw/TEST_FILES +++ b/tests/QS/regtest-lrigpw/TEST_FILES @@ -13,7 +13,7 @@ O2_opt_lribas_contract.inp 46 1.0E-14 O2_debug_ints.inp 0 H2O_lri_stress.inp 1 6e-13 -17.14960221355828 H2O_lri_inv_autoselect.inp 1 6e-13 -17.14529622380567 -H2O_lri_shg.inp 1 4e-13 -10.25090613732518 +H2O_lri_shg.inp 1 5e-13 -10.25090613732518 H2O_lri_molopt.inp 1 1e-07 -17.16069016913325 H2O_lri_ppl.inp 72 1e-07 0.00096169 #EOF diff --git a/tests/QS/regtest-ot-2/TEST_FILES b/tests/QS/regtest-ot-2/TEST_FILES index e5ab03f641..0f6c7d70a1 100644 --- a/tests/QS/regtest-ot-2/TEST_FILES +++ b/tests/QS/regtest-ot-2/TEST_FILES @@ -28,10 +28,10 @@ H2O-1.inp 1 5e-14 # outer scf with FULL_ALL 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 -H2O-dist-3.inp 1 5.0E-14 -34.28553811389267 -H2O-dist-4.inp 1 5.0E-14 -34.28553811389267 +H2O-dist-1.inp 1 7e-14 -34.28553811389267 +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 H2_trip.inp 1 2e-12 -0.71619563505473 C-sic-1.inp 1 5e-13 -5.25260234791279 diff --git a/tests/QS/regtest-xc/TEST_FILES b/tests/QS/regtest-xc/TEST_FILES index b79a7e0622..dcd681d97d 100644 --- a/tests/QS/regtest-xc/TEST_FILES +++ b/tests/QS/regtest-xc/TEST_FILES @@ -15,5 +15,5 @@ 1H2_PBE.inp 1 5e-14 -1.15888443195058 3H2_PBE.inp 1 8e-13 -0.79527067237622 1H2_PBEsol.inp 1 2e-13 -1.14060061541955 -3H2_PBEsol.inp 1 8e-14 -0.77570074529878 +3H2_PBEsol.inp 1 1e-13 -0.77570074529878 #EOF