diff --git a/test/opt_c2h5rad_b3lyp_631gss.in b/test/opt_c2h5rad_uhf_631gss.in similarity index 100% rename from test/opt_c2h5rad_b3lyp_631gss.in rename to test/opt_c2h5rad_uhf_631gss.in diff --git a/test/opt_c2hrad_uhf_ccpvdz.in b/test/opt_c2hrad_ub3lyp_ccpvdz.in similarity index 100% rename from test/opt_c2hrad_uhf_ccpvdz.in rename to test/opt_c2hrad_ub3lyp_ccpvdz.in diff --git a/test/opt_merad_b3lyp_631gss.in b/test/opt_merad_ub3lyp_631gss.in similarity index 100% rename from test/opt_merad_b3lyp_631gss.in rename to test/opt_merad_ub3lyp_631gss.in diff --git a/test/opt_nh4_pbe_def2svp.in b/test/opt_nh4_pbe0_def2svp.in similarity index 100% rename from test/opt_nh4_pbe_def2svp.in rename to test/opt_nh4_pbe0_def2svp.in diff --git a/test/saved/opt_c2h5rad_b3lyp_631gss.out b/test/saved/opt_c2h5rad_uhf_631gss.out similarity index 100% rename from test/saved/opt_c2h5rad_b3lyp_631gss.out rename to test/saved/opt_c2h5rad_uhf_631gss.out diff --git a/test/saved/opt_c2hrad_uhf_ccpvdz.out b/test/saved/opt_c2hrad_ub3lyp_ccpvdz.out similarity index 100% rename from test/saved/opt_c2hrad_uhf_ccpvdz.out rename to test/saved/opt_c2hrad_ub3lyp_ccpvdz.out diff --git a/test/saved/opt_merad_b3lyp_631gss.out b/test/saved/opt_merad_ub3lyp_631gss.out similarity index 100% rename from test/saved/opt_merad_b3lyp_631gss.out rename to test/saved/opt_merad_ub3lyp_631gss.out diff --git a/test/saved/opt_nh4_pbe_def2svp.out b/test/saved/opt_nh4_pbe0_def2svp.out similarity index 100% rename from test/saved/opt_nh4_pbe_def2svp.out rename to test/saved/opt_nh4_pbe0_def2svp.out diff --git a/test/testlist_full.txt b/test/testlist_full.txt index 5a45267b7..2ef572666 100644 --- a/test/testlist_full.txt +++ b/test/testlist_full.txt @@ -159,11 +159,11 @@ grad_ohrad_b3lyp_631gss #UDFT B3LYP gradient test opt_wat_rhf_631g #RHF geometry optimization test with s and p basis functions (Legacy optimizer) opt_wat_rhf_ccpvdz #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer) opt_wat_b3lyp_ccpvtz #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer) -opt_nh4_pbe_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) -opt_merad_b3lyp_631gss #UDFT B3LYP geometry optimization (Legacy optimizer) +opt_nh4_pbe0_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) +opt_merad_ub3lyp_631gss #UDFT B3LYP geometry optimization (Legacy optimizer) opt_hsoh_pbe0_def2svp #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions opt_c3h4_rhf_631g #RHF DL-FIND geometry optimization test with s and p basis functions opt_caffeine_b3lyp_3-21g #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates) -opt_c2h5rad_b3lyp_631gss #UDFT B3LYP DL-FIND geometry optimization: s, p and d basis functions (internal coordinates) -opt_c2hrad_uhf_ccpvdz #UHF DL-FIND geometry test with s, p and d basis functions +opt_c2h5rad_uhf_631gss #UHF DL-FIND geometry optimization: s, p and d basis functions (internal coordinates) +opt_c2hrad_ub3lyp_ccpvdz #UDFT B3LYP DL-FIND geometry test with s, p and d basis functions api_water_rhf_631g #API test diff --git a/test/testlist_full_cuda.txt b/test/testlist_full_cuda.txt index a04e3955e..c528857db 100644 --- a/test/testlist_full_cuda.txt +++ b/test/testlist_full_cuda.txt @@ -159,11 +159,11 @@ grad_ohrad_b3lyp_631gss #UDFT B3LYP gradient test opt_wat_rhf_631g #RHF geometry optimization test with s and p basis functions (Legacy optimizer) opt_wat_rhf_ccpvdz #RHF geometry test with s, p and d basis functions (Legacy optimizer) opt_wat_b3lyp_ccpvtz #DFT geometry test with s, p, d and f basis functions (Legacy optimizer) -opt_nh4_pbe_def2svp #DFT geometry test with s, p and d basis functions (Legacy optimizer) -opt_merad_b3lyp_631gss #UDFT B3LYP geometry optimization (Legacy optimizer) +opt_nh4_pbe0_def2svp #DFT geometry test with s, p and d basis functions (Legacy optimizer) +opt_merad_ub3lyp_631gss #UDFT B3LYP geometry optimization (Legacy optimizer) opt_hsoh_pbe0_def2svp #DFT PBE0 DL-FIND geometry test with s, p and d basis functions opt_c3h4_rhf_631g #RHF DL-Find geometry test with s and p basis functions opt_caffeine_b3lyp_3-21g #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates) -opt_c2h5rad_b3lyp_631gss #UDFT B3LYP DL-FIND geometry optimization -opt_c2hrad_uhf_ccpvdz #UHF DL-FIND geometry test with s, p and d basis functions +opt_c2h5rad_uhf_631gss #UHF DL-FIND geometry optimization +opt_c2hrad_ub3lyp_ccpvdz #UDFT B3LYP DL-FIND geometry test with s, p and d basis functions api_water_rhf_631g #API test diff --git a/test/testlist_short.txt b/test/testlist_short.txt index c505e9889..1c528f893 100644 --- a/test/testlist_short.txt +++ b/test/testlist_short.txt @@ -16,10 +16,10 @@ grad_wat_b3lyp_ccpvdz #B3LYP point charge gradient test grad_ohrad_b3lyp_631gss #UDFT B3LYP gradient test opt_wat_rhf_631g #RHF geometry optimization test with s and p basis functions (Legacy optimizer) opt_wat_rhf_ccpvdz #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer) -opt_nh4_pbe_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) +opt_nh4_pbe0_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) opt_wat_b3lyp_ccpvtz #DFT geometry optimization test with s, p, d and f basis functions (Legacy optimizer) opt_hsoh_pbe0_def2svp #DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions opt_c3h4_rhf_631g #RHF DL-FIND geometry optimization test with s and p basis functions -opt_c2h5rad_b3lyp_631gss #UDFT B3LYP DL-FIND geometry optimization -opt_c2hrad_uhf_ccpvdz #UHF DL-Find geometry optimization test with s, p and d basis functions +opt_c2h5rad_uhf_631gss #UHF DL-FIND geometry optimization +opt_c2hrad_ub3lyp_ccpvdz #UDFT B3LYP DL-Find geometry optimization test with s, p and d basis functions api_water_rhf_631g #API test diff --git a/test/testlist_short_cuda.txt b/test/testlist_short_cuda.txt index a1c3d642a..76696f6e5 100644 --- a/test/testlist_short_cuda.txt +++ b/test/testlist_short_cuda.txt @@ -24,10 +24,10 @@ grad_rpsb_meoh_rhf_321g #RHF point charge gradient test grad_ohrad_b3lyp_631gss #UDFT B3LYP gradient test opt_wat_rhf_631g #RHF geometry optimization test with s and p basis functions (Legacy optimizer) opt_wat_rhf_ccpvdz #RHF geometry optimization test with s, p and d basis functions (Legacy optimizer) -opt_nh4_pbe_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) +opt_nh4_pbe0_def2svp #DFT geometry optimization test with s, p and d basis functions (Legacy optimizer) opt_hsoh_pbe0_def2svp #DFT DL-FIND geometry optimization test with s, p and d basis functions opt_c3h4_rhf_631g #RHF DL-FIND geometry optimization test with s and p basis functions opt_caffeine_b3lyp_3-21g #DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (internal coordinates) -opt_c2h5rad_b3lyp_631gss #UDFT B3LYP DL-FIND geometry optimization -opt_c2hrad_uhf_ccpvdz #UHF DL-FIND geometry optimization test with s, p and d basis functions +opt_c2h5rad_uhf_631gss #UHF DL-FIND geometry optimization +opt_c2hrad_ub3lyp_ccpvdz #UDFT B3LYP DL-FIND geometry optimization test with s, p and d basis functions api_water_rhf_631g #API test diff --git a/tools/runtest b/tools/runtest index 38b2143a5..e0dc116b8 100755 --- a/tools/runtest +++ b/tools/runtest @@ -21,7 +21,7 @@ # ! QUICK version ! # !---------------------------------------------------------------------! -QUICK_VERSION='QUICK-22.03' +QUICK_VERSION='QUICK-24.03' # !---------------------------------------------------------------------! # ! Variable definitions ! @@ -310,13 +310,13 @@ print_test_info(){ opt_wat_rhf_631g) testinfo="Water: RHF geometry optimization test: s and p basis functions (Legacy optimizer)";; opt_wat_rhf_ccpvdz) testinfo="Water: RHF geometry optimization test: s, p and d basis functions (Legacy optimizer)";; opt_wat_b3lyp_ccpvtz) testinfo="Water: RHF geometry optimization test: s, p, d and f basis functions (Legacy optimizer)";; - opt_nh4_pbe_def2svp) testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions (Legacy optimizer)";; + opt_nh4_pbe0_def2svp) testinfo="NH4+: DFT geometry optimization test: s, p and d basis functions (Legacy optimizer)";; opt_caffeine_b3lyp_3-21g) testinfo="Caffeine: DFT B3LYP DL-FIND geometry optimization test: s and p basis functions (Baker test set)";; - opt_merad_b3lyp_631gss) testinfo="Methyl radical: UDFT B3LYP geometry optimization test (Legacy optimizer)";; + opt_merad_ub3lyp_631gss) testinfo="Methyl radical: UDFT B3LYP geometry optimization test (Legacy optimizer)";; opt_hsoh_pbe0_def2svp) testinfo="Oxadisulfane: DFT PBE0 DL-FIND geometry optimization test with s, p and d basis functions";; opt_c3h4_rhf_631g) testinfo="Allene: RHF DL-FIND geometry optimization test with s and p basis functions";; - opt_c2h5rad_b3lyp_631gss) testinfo="Ethyl radical: UDFT B3LYP DL-FIND geometry optimization test";; - opt_c2hrad_uhf_ccpvdz) testinfo="Ethynyl radical: UHF DL-FIND geometry optimization test with s, p and d basis functions";; + opt_c2h5rad_uhf_631gss) testinfo="Ethyl radical: UHF DL-FIND geometry optimization test";; + opt_c2hrad_ub3lyp_ccpvdz) testinfo="Ethynyl radical: UDFT B3LYP DL-FIND geometry optimization test with s, p and d basis functions";; api_water_rhf_631g) testinfo="Water: API test";; esac