diff --git a/tests/QS/regtest-gauxc/H2_ONEDFT_PBE_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-api-debug/H2_ONEDFT_PBE_FORCE_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_ONEDFT_PBE_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-api-debug/H2_ONEDFT_PBE_FORCE_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/NH3_ONEDFT_PBE_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-api-debug/NH3_ONEDFT_PBE_FORCE_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/NH3_ONEDFT_PBE_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-api-debug/NH3_ONEDFT_PBE_FORCE_DEBUG.inp diff --git a/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml b/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml new file mode 100644 index 0000000000..9583a74b65 --- /dev/null +++ b/tests/QS/regtest-gauxc-api-debug/TEST_FILES.toml @@ -0,0 +1,2 @@ +"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] +"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] diff --git a/tests/QS/regtest-gauxc/1H2_GAUXC_PBE.inp b/tests/QS/regtest-gauxc-api/1H2_GAUXC_PBE.inp similarity index 100% rename from tests/QS/regtest-gauxc/1H2_GAUXC_PBE.inp rename to tests/QS/regtest-gauxc-api/1H2_GAUXC_PBE.inp diff --git a/tests/QS/regtest-gauxc/1H2_ONEDFT_PBE.inp b/tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE.inp similarity index 100% rename from tests/QS/regtest-gauxc/1H2_ONEDFT_PBE.inp rename to tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE.inp diff --git a/tests/QS/regtest-gauxc/1H2_ONEDFT_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/1H2_ONEDFT_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-api/1H2_ONEDFT_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/CH4_DIMER_GAUXC_PBE_D3.inp b/tests/QS/regtest-gauxc-api/CH4_DIMER_GAUXC_PBE_D3.inp similarity index 100% rename from tests/QS/regtest-gauxc/CH4_DIMER_GAUXC_PBE_D3.inp rename to tests/QS/regtest-gauxc-api/CH4_DIMER_GAUXC_PBE_D3.inp diff --git a/tests/QS/regtest-gauxc/NH3_ONEDFT_PBE.inp b/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE.inp similarity index 100% rename from tests/QS/regtest-gauxc/NH3_ONEDFT_PBE.inp rename to tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE.inp diff --git a/tests/QS/regtest-gauxc/NH3_ONEDFT_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/NH3_ONEDFT_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-api/NH3_ONEDFT_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/OH_ONEDFT_PBE_UKS.inp b/tests/QS/regtest-gauxc-api/OH_ONEDFT_PBE_UKS.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_ONEDFT_PBE_UKS.inp rename to tests/QS/regtest-gauxc-api/OH_ONEDFT_PBE_UKS.inp diff --git a/tests/QS/regtest-gauxc-api/TEST_FILES.toml b/tests/QS/regtest-gauxc-api/TEST_FILES.toml new file mode 100644 index 0000000000..13ef688a1c --- /dev/null +++ b/tests/QS/regtest-gauxc-api/TEST_FILES.toml @@ -0,0 +1,7 @@ +"1H2_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}] +"1H2_GAUXC_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}] +"1H2_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}] +"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}] +"NH3_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}] +"OH_ONEDFT_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}] +"CH4_DIMER_GAUXC_PBE_D3.inp" = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}] diff --git a/tests/QS/regtest-gauxc/H2_GAPW_SKALA_CDFT.inp b/tests/QS/regtest-gauxc-cdft/H2_GAPW_SKALA_CDFT.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_GAPW_SKALA_CDFT.inp rename to tests/QS/regtest-gauxc-cdft/H2_GAPW_SKALA_CDFT.inp diff --git a/tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT.inp b/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT.inp rename to tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT.inp diff --git a/tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp b/tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp rename to tests/QS/regtest-gauxc-cdft/H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp diff --git a/tests/QS/regtest-gauxc/H2_PBE_CDFT_CI_REFERENCE.inp b/tests/QS/regtest-gauxc-cdft/H2_PBE_CDFT_CI_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_PBE_CDFT_CI_REFERENCE.inp rename to tests/QS/regtest-gauxc-cdft/H2_PBE_CDFT_CI_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/H2_PBE_CDFT_REFERENCE.inp b/tests/QS/regtest-gauxc-cdft/H2_PBE_CDFT_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_PBE_CDFT_REFERENCE.inp rename to tests/QS/regtest-gauxc-cdft/H2_PBE_CDFT_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/H2_SKALA_CDFT.inp b/tests/QS/regtest-gauxc-cdft/H2_SKALA_CDFT.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_SKALA_CDFT.inp rename to tests/QS/regtest-gauxc-cdft/H2_SKALA_CDFT.inp diff --git a/tests/QS/regtest-gauxc/H2_SKALA_CDFT_CI.inp b/tests/QS/regtest-gauxc-cdft/H2_SKALA_CDFT_CI.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_SKALA_CDFT_CI.inp rename to tests/QS/regtest-gauxc-cdft/H2_SKALA_CDFT_CI.inp diff --git a/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml b/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml new file mode 100644 index 0000000000..9810700a1d --- /dev/null +++ b/tests/QS/regtest-gauxc-cdft/TEST_FILES.toml @@ -0,0 +1,11 @@ +"H2_PBE_CDFT_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941}, + {matcher="M071", tol=1e-8, ref=0.197625731046}] +"H2_ONEDFT_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094}, + {matcher="M071", tol=1e-8, ref=0.197624070585}] +"H2_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.216557647288}] +"H2_GAPW_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.217417757774}] +"H2_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819}, + {matcher="M077", tol=1e-8, ref=-1.16295181842678}] +"H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859}, + {matcher="M077", tol=1e-8, ref=-1.16294823026735}] +"H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}] diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ae-kp/H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gapw-ae-kp/TEST_FILES.toml b/tests/QS/regtest-gauxc-gapw-ae-kp/TEST_FILES.toml new file mode 100644 index 0000000000..0117f4adb8 --- /dev/null +++ b/tests/QS/regtest-gauxc-gapw-ae-kp/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] +"H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] +"H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] diff --git a/tests/QS/regtest-gauxc/H2_GAPW_SKALA_ENERGY.inp b/tests/QS/regtest-gauxc-gapw-base/H2_GAPW_SKALA_ENERGY.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_GAPW_SKALA_ENERGY.inp rename to tests/QS/regtest-gauxc-gapw-base/H2_GAPW_SKALA_ENERGY.inp diff --git a/tests/QS/regtest-gauxc/H2_GAPW_SKALA_GTH_ENERGY.inp b/tests/QS/regtest-gauxc-gapw-base/H2_GAPW_SKALA_GTH_ENERGY.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_GAPW_SKALA_GTH_ENERGY.inp rename to tests/QS/regtest-gauxc-gapw-base/H2_GAPW_SKALA_GTH_ENERGY.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_STRESS.inp b/tests/QS/regtest-gauxc-gapw-base/H2_NATIVE_SKALA_GAPW_AE_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_AE_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-base/H2_NATIVE_SKALA_GAPW_AE_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gapw-base/TEST_FILES.toml b/tests/QS/regtest-gauxc-gapw-base/TEST_FILES.toml new file mode 100644 index 0000000000..8478d9bc6c --- /dev/null +++ b/tests/QS/regtest-gauxc-gapw-base/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2_GAPW_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.974637831482592}] +"H2_GAPW_SKALA_GTH_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.970732754767575}] +"H2_NATIVE_SKALA_GAPW_AE_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9938198742}] diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp b/tests/QS/regtest-gauxc-gapw-ecp/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp rename to tests/QS/regtest-gauxc-gapw-ecp/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/HCl_GAPW_SKALA_ECP_ENERGY.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_GAPW_SKALA_ECP_ENERGY.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_GAPW_SKALA_ECP_ENERGY.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_GAPW_SKALA_ECP_ENERGY.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp diff --git a/tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp b/tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-ecp/HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gapw-ecp/TEST_FILES.toml b/tests/QS/regtest-gauxc-gapw-ecp/TEST_FILES.toml new file mode 100644 index 0000000000..274511571a --- /dev/null +++ b/tests/QS/regtest-gauxc-gapw-ecp/TEST_FILES.toml @@ -0,0 +1,8 @@ +"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}] +"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.45263701}] +"HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36078871}] +"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36291913}] +"H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=6e-1, ref=0.0}] +"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] +"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] +"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth-kp/H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gapw-gth-kp/TEST_FILES.toml b/tests/QS/regtest-gauxc-gapw-gth-kp/TEST_FILES.toml new file mode 100644 index 0000000000..80fac5377e --- /dev/null +++ b/tests/QS/regtest-gauxc-gapw-gth-kp/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] +"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] +"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp b/tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp rename to tests/QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gapw-gth/TEST_FILES.toml b/tests/QS/regtest-gauxc-gapw-gth/TEST_FILES.toml new file mode 100644 index 0000000000..300b8bb9d2 --- /dev/null +++ b/tests/QS/regtest-gauxc-gapw-gth/TEST_FILES.toml @@ -0,0 +1,8 @@ +"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833172}] +"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833169}] +"H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, + {matcher="M072", tol=1e-4, ref=5.37252718E-05}, + {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}] +"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9698629747}] +"H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=2e-1, ref=0.0}] +"H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=2e-1, ref=0.0}] diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp b/tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp rename to tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp b/tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp rename to tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_WRAPPED.inp b/tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_WRAPPED.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW_WRAPPED.inp rename to tests/QS/regtest-gauxc-gpw-coords/AR4_NATIVE_SKALA_GPW_WRAPPED.inp diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp b/tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp rename to tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_WRAPPED.inp b/tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_SKALA_GPW_WRAPPED.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_WRAPPED.inp rename to tests/QS/regtest-gauxc-gpw-coords/H2O_NATIVE_SKALA_GPW_WRAPPED.inp diff --git a/tests/QS/regtest-gauxc/OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp b/tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp rename to tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp diff --git a/tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp b/tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp rename to tests/QS/regtest-gauxc-gpw-coords/OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp diff --git a/tests/QS/regtest-gauxc-gpw-coords/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-coords/TEST_FILES.toml new file mode 100644 index 0000000000..8664955716 --- /dev/null +++ b/tests/QS/regtest-gauxc-gpw-coords/TEST_FILES.toml @@ -0,0 +1,29 @@ +"AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}] +"AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] +"AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34353534}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] +"AR4_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-84.33964136}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] +"H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.190128057784435}] +"H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06737256}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}] +"H2O_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-17.05945064}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.99991280288}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}] +"OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=5e-7, ref=-16.519258379915687}] +"OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}] +"OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-16.40556672}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00000009205}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00000001315}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}] diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp b/tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp rename to tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp b/tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp rename to tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp b/tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp rename to tests/QS/regtest-gauxc-gpw-kp/H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp diff --git a/tests/QS/regtest-gauxc-gpw-kp/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-kp/TEST_FILES.toml new file mode 100644 index 0000000000..f3f5978972 --- /dev/null +++ b/tests/QS/regtest-gauxc-gpw-kp/TEST_FILES.toml @@ -0,0 +1,3 @@ +"H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] +"H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] +"H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] diff --git a/tests/QS/regtest-gauxc/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-gpw-mech/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_FORCE.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_FORCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_FORCE.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_FORCE.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_STRESS.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_STRESS.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp b/tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp rename to tests/QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp diff --git a/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml new file mode 100644 index 0000000000..d1858ded5d --- /dev/null +++ b/tests/QS/regtest-gauxc-gpw-mech/TEST_FILES.toml @@ -0,0 +1,14 @@ +"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=1e-4, ref=5.37282178E-05}] +"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-3, ref=0.0}] +"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=1e-3, ref=0.0}] +"H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}] +"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}] +"H2_NATIVE_SKALA_GPW_SMOOTH.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=2.00000875882}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=431.893413318}] +"H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, + {matcher="M072", tol=1e-4, ref=5.37252718E-05}] +"H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, + {matcher="M072", tol=1e-4, ref=5.37252718E-05}, + {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}] diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_GPW_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-mol/AR4_NATIVE_GPW_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_GPW_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-mol/AR4_NATIVE_GPW_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW.inp b/tests/QS/regtest-gauxc-gpw-mol/AR4_NATIVE_SKALA_GPW.inp similarity index 100% rename from tests/QS/regtest-gauxc/AR4_NATIVE_SKALA_GPW.inp rename to tests/QS/regtest-gauxc-gpw-mol/AR4_NATIVE_SKALA_GPW.inp diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_GPW_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-mol/H2O_NATIVE_GPW_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_GPW_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-mol/H2O_NATIVE_GPW_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW.inp b/tests/QS/regtest-gauxc-gpw-mol/H2O_NATIVE_SKALA_GPW.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW.inp rename to tests/QS/regtest-gauxc-gpw-mol/H2O_NATIVE_SKALA_GPW.inp diff --git a/tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW.inp b/tests/QS/regtest-gauxc-gpw-mol/H2_NATIVE_SKALA_GPW.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_NATIVE_SKALA_GPW.inp rename to tests/QS/regtest-gauxc-gpw-mol/H2_NATIVE_SKALA_GPW.inp diff --git a/tests/QS/regtest-gauxc/NE4_NATIVE_GPW_PBE_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-mol/NE4_NATIVE_GPW_PBE_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/NE4_NATIVE_GPW_PBE_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-mol/NE4_NATIVE_GPW_PBE_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/NE4_NATIVE_SKALA_GPW.inp b/tests/QS/regtest-gauxc-gpw-mol/NE4_NATIVE_SKALA_GPW.inp similarity index 100% rename from tests/QS/regtest-gauxc/NE4_NATIVE_SKALA_GPW.inp rename to tests/QS/regtest-gauxc-gpw-mol/NE4_NATIVE_SKALA_GPW.inp diff --git a/tests/QS/regtest-gauxc/OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp b/tests/QS/regtest-gauxc-gpw-mol/OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp rename to tests/QS/regtest-gauxc-gpw-mol/OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp diff --git a/tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS.inp b/tests/QS/regtest-gauxc-gpw-mol/OH_NATIVE_SKALA_GPW_UKS.inp similarity index 100% rename from tests/QS/regtest-gauxc/OH_NATIVE_SKALA_GPW_UKS.inp rename to tests/QS/regtest-gauxc-gpw-mol/OH_NATIVE_SKALA_GPW_UKS.inp diff --git a/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml new file mode 100644 index 0000000000..f73674c3ce --- /dev/null +++ b/tests/QS/regtest-gauxc-gpw-mol/TEST_FILES.toml @@ -0,0 +1,19 @@ +"H2_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-0.9767095946}] +"H2O_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.200873708850686}] +"H2O_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06733788}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}] +"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}] +"OH_NATIVE_SKALA_GPW_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}] +"AR4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}] +"AR4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] +"NE4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-139.361323676360371}] +"NE4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-139.3772191}, + {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9973083474}, + {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, + {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=574.850133126}] diff --git a/tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp b/tests/QS/regtest-gauxc-gpw-nlcc/H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp rename to tests/QS/regtest-gauxc-gpw-nlcc/H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp diff --git a/tests/QS/regtest-gauxc/HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp b/tests/QS/regtest-gauxc-gpw-nlcc/HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp similarity index 100% rename from tests/QS/regtest-gauxc/HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp rename to tests/QS/regtest-gauxc-gpw-nlcc/HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp diff --git a/tests/QS/regtest-gauxc-gpw-nlcc/TEST_FILES.toml b/tests/QS/regtest-gauxc-gpw-nlcc/TEST_FILES.toml new file mode 100644 index 0000000000..17238848a7 --- /dev/null +++ b/tests/QS/regtest-gauxc-gpw-nlcc/TEST_FILES.toml @@ -0,0 +1 @@ +"H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp" = [{matcher="E_total", tol=5e-4, ref=-18.01482954}] diff --git a/tests/QS/regtest-gauxc/H2_SKALA_ENERGY.inp b/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_SKALA_ENERGY.inp rename to tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY.inp diff --git a/tests/QS/regtest-gauxc/H2_SKALA_ENERGY_CHUNKED.inp b/tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp similarity index 100% rename from tests/QS/regtest-gauxc/H2_SKALA_ENERGY_CHUNKED.inp rename to tests/QS/regtest-gauxc-skala/H2_SKALA_ENERGY_CHUNKED.inp diff --git a/tests/QS/regtest-gauxc-skala/TEST_FILES.toml b/tests/QS/regtest-gauxc-skala/TEST_FILES.toml new file mode 100644 index 0000000000..2e2658e4ce --- /dev/null +++ b/tests/QS/regtest-gauxc-skala/TEST_FILES.toml @@ -0,0 +1,2 @@ +"H2_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}] +"H2_SKALA_ENERGY_CHUNKED.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}] diff --git a/tests/QS/regtest-gauxc/TEST_FILES.toml b/tests/QS/regtest-gauxc/TEST_FILES.toml deleted file mode 100644 index e5f399a458..0000000000 --- a/tests/QS/regtest-gauxc/TEST_FILES.toml +++ /dev/null @@ -1,113 +0,0 @@ -"1H2_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163125608332391}] -"1H2_GAUXC_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121772046629}] -"1H2_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-10, ref=-1.163121899608445}] -"H2_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}] -"H2_SKALA_ENERGY_CHUNKED.inp" = [{matcher="E_total", tol=1e-8, ref=-0.979366068078563}] -"H2_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-0.9767095946}] -"H2_NATIVE_SKALA_GPW_SMOOTH.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=2.00000875882}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=431.893413318}] -"H2_NATIVE_SKALA_GPW_SMOOTH_FORCE.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, - {matcher="M072", tol=1e-4, ref=5.37252718E-05}] -"H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, - {matcher="M072", tol=1e-4, ref=5.37252718E-05}, - {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}] -"H2_NATIVE_SKALA_GPW_FORCE.inp" = [{matcher="M072", tol=1e-4, ref=5.37282178E-05}] -"H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-3, ref=0.0}] -"H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=1e-3, ref=0.0}] -"H2_NATIVE_SKALA_GPW_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}] -"H2_NATIVE_SKALA_GAPW_AE_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9938198742}] -"H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258919119}, - {matcher="M072", tol=1e-4, ref=5.37252718E-05}, - {matcher="M031", tol=1e-5, ref=-8.58976831594E+04}] -"H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833172}] -"H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=1e-8, ref=-0.96567258894337}] -"H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9912833169}] -"H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.9698629747}] -"HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.45263701}] -"HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36078871}] -"HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.36291913}] -"H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp" = [{matcher="E_total", tol=5e-4, ref=-18.01482954}] -"H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=2e-1, ref=0.0}] -"H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=2e-1, ref=0.0}] -"H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp" = [{matcher="DEBUG_stress_sum", tol=6e-1, ref=0.0}] -"H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] -"H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] -"H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-1.60697601748110}] -"H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] -"H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] -"H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-8, ref=-0.972376405}] -"H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] -"H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] -"H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=1e-8, ref=-0.97063781133388}] -"HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] -"HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] -"HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp" = [{matcher="E_total", tol=5e-6, ref=-15.44577629}] -"H2O_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.200873708850686}] -"H2O_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06733788}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}] -"H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-17.06737256}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=8.00008704097}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}] -"OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp" = [{matcher="E_total", tol=5e-6, ref=-16.524536848018680}] -"OH_NATIVE_SKALA_GPW_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}] -"OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.4080654}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00008702590}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00001243227}] -"AR4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}] -"AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-84.254262954861559}] -"NE4_NATIVE_GPW_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-139.361323676360371}] -"NE4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-139.3772191}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9973083474}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=574.850133126}] -"AR4_NATIVE_SKALA_GPW.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] -"AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34353534}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] -"AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp" = [{matcher="E_total", tol=5e-6, ref=-84.34351783}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] -"AR4_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-84.33964136}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=31.9999999584}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1004.67180773}] -"H2O_NATIVE_SKALA_GPW_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-17.05945064}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.99991280288}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-12, ref=0.0}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}] -"H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=1e-8, ref=-17.190128057784435}] -"OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp" = [{matcher="E_total", tol=5e-7, ref=-16.519258379915687}] -"OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp" = [{matcher="E_total", tol=5e-6, ref=-16.40556672}, - {matcher="SKALA_GPW_feature_electrons", tol=1e-8, ref=7.00000009205}, - {matcher="SKALA_GPW_feature_spin_moment", tol=1e-8, ref=1.00000001315}, - {matcher="SKALA_GPW_feature_weight_sum", tol=1e-8, ref=1457.64026995}] -"H2_GAPW_SKALA_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.974637831482592}] -"H2_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.216557647288}] -"H2_GAPW_SKALA_CDFT.inp" = [{matcher="M071", tol=1e-3, ref=0.217417757774}] -"H2_SKALA_CDFT_CI.inp" = [{matcher="M077", tol=5e-8, ref=-1.39020335005227}] -"H2_PBE_CDFT_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157232743213941}, - {matcher="M071", tol=1e-8, ref=0.197625731046}] -"H2_ONEDFT_PBE_CDFT.inp" = [{matcher="E_total", tol=1e-9, ref=-1.157229554329094}, - {matcher="M071", tol=1e-8, ref=0.197624070585}] -"H2_PBE_CDFT_CI_REFERENCE.inp" = [{matcher="M073", tol=1e-8, ref=345.364329058819}, - {matcher="M077", tol=1e-8, ref=-1.16295181842678}] -"H2_ONEDFT_PBE_CDFT_CI_NGROUPS.inp" = [{matcher="M073", tol=1e-8, ref=345.325437357859}, - {matcher="M077", tol=1e-8, ref=-1.16294823026735}] -"OH_ONEDFT_PBE_UKS.inp" = [{matcher="E_total", tol=5e-6, ref=-16.541584062034670}] -"H2_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] -"H2_GAPW_SKALA_GTH_ENERGY.inp" = [{matcher="E_total", tol=1e-8, ref=-0.970732754767575}] -"NH3_ONEDFT_PBE_REFERENCE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722432805445091}] -"NH3_ONEDFT_PBE.inp" = [{matcher="E_total", tol=1e-9, ref=-11.722558568119791}] -"NH3_ONEDFT_PBE_FORCE_DEBUG.inp" = [{matcher="DEBUG_force_sum", tol=5e-5, ref=0.0}] -"HCl_GAPW_SKALA_ECP_ENERGY.inp" = [{matcher="E_total", tol=5e-6, ref=-15.464581508021762}] -"CH4_DIMER_GAUXC_PBE_D3.inp" = [{matcher="M033", tol=1e-14, ref=-0.00355123783846}] diff --git a/tests/SLOW_TESTS_SUPPRESSIONS b/tests/SLOW_TESTS_SUPPRESSIONS index aee9369c9d..f14fa41996 100644 --- a/tests/SLOW_TESTS_SUPPRESSIONS +++ b/tests/SLOW_TESTS_SUPPRESSIONS @@ -94,5 +94,9 @@ QS/regtest-tddfpt-force/h2o_tddfpt_newtonx.inp QS/regtest-tddfpt-force-gapw/h2o_t08.inp QS/regtest-smeagol-1/au-2x2x3-bulk.inp QS/regtest-smeagol-2/au-1x1x4-bulk.inp +QS/regtest-gauxc-gpw-mech/H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp +QS/regtest-gauxc-gpw-mech/H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp +QS/regtest-gauxc-gapw-gth/H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp +QS/regtest-gauxc-gapw-ecp/H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp #EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 697b855843..a6ce63bb11 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -135,7 +135,20 @@ QS/regtest-ot-2 Fist/regtest-5 QS/regtest-kp-hfx-ri-2 libint libxc !ifx QS/regtest-xc -QS/regtest-gauxc gauxc +QS/regtest-gauxc-api gauxc +QS/regtest-gauxc-api-debug gauxc +QS/regtest-gauxc-cdft gauxc +QS/regtest-gauxc-skala gauxc +QS/regtest-gauxc-gpw-mol gauxc +QS/regtest-gauxc-gpw-nlcc gauxc +QS/regtest-gauxc-gpw-coords gauxc +QS/regtest-gauxc-gpw-mech gauxc +QS/regtest-gauxc-gpw-kp gauxc +QS/regtest-gauxc-gapw-base gauxc +QS/regtest-gauxc-gapw-ae-kp gauxc +QS/regtest-gauxc-gapw-gth gauxc +QS/regtest-gauxc-gapw-gth-kp gauxc +QS/regtest-gauxc-gapw-ecp gauxc QS/regtest-gauxc-cuda gauxc_cuda SE/regtest-3-2 QS/regtest-almo-2