diff --git a/tests/QS/regtest-as-dft/TEST_FILES.toml b/tests/QS/regtest-as-dft/TEST_FILES.toml index fa31065e69..d4f951f783 100644 --- a/tests/QS/regtest-as-dft/TEST_FILES.toml +++ b/tests/QS/regtest-as-dft/TEST_FILES.toml @@ -27,6 +27,6 @@ #h2_manual_UKS_1+2.inp 1 1e-12 -1.15195791735218 #h2_manual_UKS_1+2.inp 92 1e-8 8.52511231 "h2_manual_UKS_1+2.inp" = [{matcher="M092", tol=1e-8, ref=8.52386602}] -"h2_lr_trunc.inp" = [{matcher="M092", tol=1e-8, ref=6.67878293}] -"h2_as_xc_section.inp" = [{matcher="M092", tol=1e-8, ref=6.69976941}] +"h2_lr_trunc.inp" = [{matcher="M092", tol=1e-8, ref=6.68026227}] +"h2_as_xc_section.inp" = [{matcher="M092", tol=1e-8, ref=6.70128392}] #EOF diff --git a/tests/QS/regtest-as-dft/h2_as_xc_section.inp b/tests/QS/regtest-as-dft/h2_as_xc_section.inp index c2077553fa..73030840b8 100644 --- a/tests/QS/regtest-as-dft/h2_as_xc_section.inp +++ b/tests/QS/regtest-as-dft/h2_as_xc_section.inp @@ -19,7 +19,7 @@ PERIODICITY 1 1 1 &END ERI &ERI_GPW - CUTOFF 250 + CUTOFF 150 &END ERI_GPW &FCIDUMP FILENAME __STD_OUT__ @@ -49,7 +49,7 @@ &END XC &END ACTIVE_SPACE &MGRID - CUTOFF 300 + CUTOFF 200 &END MGRID &POISSON PERIODIC XYZ diff --git a/tests/QS/regtest-as-dft/h2_lr_trunc.inp b/tests/QS/regtest-as-dft/h2_lr_trunc.inp index d08e79a0f3..cbe4788078 100644 --- a/tests/QS/regtest-as-dft/h2_lr_trunc.inp +++ b/tests/QS/regtest-as-dft/h2_lr_trunc.inp @@ -19,14 +19,14 @@ PERIODICITY 1 1 1 &END ERI &ERI_GPW - CUTOFF 250 + CUTOFF 150 &END ERI_GPW &FCIDUMP FILENAME __STD_OUT__ &END FCIDUMP &END ACTIVE_SPACE &MGRID - CUTOFF 300 + CUTOFF 200 &END MGRID &POISSON PERIODIC XYZ diff --git a/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml b/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml index 5ebe0c04f2..7fb953793a 100644 --- a/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-sf-force/TEST_FILES.toml @@ -5,7 +5,7 @@ # for details see cp2k/tools/do_regtest # Check noncollinear kernel for optimizations using LDA, GGA and global Hybrid functional "h2o_pade_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.83108497678968}] -"h2o_pbe_opt.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.93971229185894}] +"h2o_pbe_opt.inp" = [{matcher="E_total", tol=1.0E-06, ref=-16.93819797172962}] "h2o_pbe0_opt.inp" = [{matcher="E_total", tol=1.0E-11, ref=-16.92940602177875}] # #EOF diff --git a/tests/QS/regtest-tddfpt-sf-force/h2o_pbe_opt.inp b/tests/QS/regtest-tddfpt-sf-force/h2o_pbe_opt.inp index 457554bcef..566b7e495b 100644 --- a/tests/QS/regtest-tddfpt-sf-force/h2o_pbe_opt.inp +++ b/tests/QS/regtest-tddfpt-sf-force/h2o_pbe_opt.inp @@ -19,8 +19,8 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 280 - REL_CUTOFF 60 + CUTOFF 200 + REL_CUTOFF 40 &END MGRID &POISSON PERIODIC NONE diff --git a/tests/SLOW_TESTS_SUPPRESSIONS b/tests/SLOW_TESTS_SUPPRESSIONS index 11589c41eb..62c92b31e6 100644 --- a/tests/SLOW_TESTS_SUPPRESSIONS +++ b/tests/SLOW_TESTS_SUPPRESSIONS @@ -93,4 +93,7 @@ QS/regtest-tddfpt-force-gapw/h2o_t08.inp QS/regtest-smeagol-1/au-2x2x3-bulk.inp QS/regtest-smeagol-2/au-1x1x4-bulk.inp +# Workaround for https://github.com/cp2k/cp2k/issues/4319 +QS/regtest-gpw-4/H2O_wavelet_XZ.inp + #EOF