diff --git a/tests/QS/regtest-admm-libxc/TEST_FILES.toml b/tests/QS/regtest-admm-libxc/TEST_FILES.toml index 640bfb052e..548bfe1fbe 100644 --- a/tests/QS/regtest-admm-libxc/TEST_FILES.toml +++ b/tests/QS/regtest-admm-libxc/TEST_FILES.toml @@ -2,8 +2,8 @@ "H2O-BP-OPTX.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.173082884557527}] "H2O-BP-BECKEX.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.172192115148068}] "H2O-BP-Coul.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.172925552133442}] -"H2O-BP-sr.inp" = [{matcher="M011", tol=1.0E-13, ref=-16.712074689018060}] +"H2O-BP-sr.inp" = [{matcher="M011", tol=1.0E-13, ref=-16.712074689027640}] "H2O-BP-lr.inp" = [{matcher="M011", tol=1.0E-13, ref=-16.689871565334784}] -"H2O-BP-cl.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.635078754585429}] -"H2O-BP-cl-trunc.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.629884992387993}] +"H2O-BP-cl.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.635078754561230}] +"H2O-BP-cl-trunc.inp" = [{matcher="M011", tol=1.0E-13, ref=-17.629884992363387}] #EOF diff --git a/tests/QS/regtest-debug-3/TEST_FILES.toml b/tests/QS/regtest-debug-3/TEST_FILES.toml index f5340fcf68..150a32d80b 100644 --- a/tests/QS/regtest-debug-3/TEST_FILES.toml +++ b/tests/QS/regtest-debug-3/TEST_FILES.toml @@ -6,8 +6,8 @@ "h2o_pbe0.inp" = [{matcher="M060", tol=1e-05, ref=0.411901963703}] "h2o_pbe0_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.426369189904}] # -"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.436263865396}] -"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.381688458912}] +"h2o_HSE06.inp" = [{matcher="M060", tol=1e-05, ref=0.445432754543}] +"h2o_HSE06_admm.inp" = [{matcher="M060", tol=1e-05, ref=0.442023635799}] #h2o_B88_mixcl.inp functional B88_LR 60 1e-05 0.000000000000E+00 #h2o_B88_mixcl_admm.inp functional B88_LR 60 1e-05 0.000000000000E+00 "h2o_pbe0TC.inp" = [{matcher="M060", tol=1e-05, ref=0.430192264863}] diff --git a/tests/QS/regtest-debug-3/h2o_HSE06.inp b/tests/QS/regtest-debug-3/h2o_HSE06.inp index 8330db4771..c57938acb0 100644 --- a/tests/QS/regtest-debug-3/h2o_HSE06.inp +++ b/tests/QS/regtest-debug-3/h2o_HSE06.inp @@ -21,7 +21,7 @@ &EFIELD &END EFIELD &MGRID - CUTOFF 200 + CUTOFF 150 &END MGRID &PRINT &MOMENTS ON @@ -80,7 +80,7 @@ &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp b/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp index a96d0a06ff..c46674b366 100644 --- a/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp +++ b/tests/QS/regtest-debug-3/h2o_HSE06_admm.inp @@ -28,7 +28,7 @@ &EFIELD &END EFIELD &MGRID - CUTOFF 200 + CUTOFF 150 &END MGRID &PRINT &MOMENTS ON @@ -87,7 +87,7 @@ &END PROPERTIES &SUBSYS &CELL - ABC [angstrom] 5.0 5.0 5.0 + ABC [angstrom] 4.0 4.0 4.0 PERIODIC NONE &END CELL &COORD diff --git a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml index 15a43ace67..e821736011 100644 --- a/tests/QS/regtest-tddfpt-4/TEST_FILES.toml +++ b/tests/QS/regtest-tddfpt-4/TEST_FILES.toml @@ -12,10 +12,10 @@ {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53343196E+00}] "test04.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102641E+01}, {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53056622E+00}] -"test05.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101974E+01}, - {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53306556E+00}] -"test06.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102171E+01}, - {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.52845348E+00}] +"test05.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101772E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.53053109E+00}] +"test06.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.102040E+01}, + {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.51211743E+00}] "test07.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.101792E+01}, {matcher="TDDFPT_Check_Osc_Strength", tol=1.0E-06, ref=0.55939759E+00}] "test08.inp" = [{matcher="TDDFPT_Check_Energy", tol=5.0E-06, ref=0.103120E+01}, diff --git a/tests/QS/regtest-tddfpt-4/test05.inp b/tests/QS/regtest-tddfpt-4/test05.inp index ca5adb36c1..a52cb822b3 100644 --- a/tests/QS/regtest-tddfpt-4/test05.inp +++ b/tests/QS/regtest-tddfpt-4/test05.inp @@ -11,8 +11,8 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 200 - REL_CUTOFF 60 + CUTOFF 120 + REL_CUTOFF 50 &END MGRID &POISSON PERIODIC NONE diff --git a/tests/QS/regtest-tddfpt-4/test06.inp b/tests/QS/regtest-tddfpt-4/test06.inp index 8ac7bef886..7e9dbaa5e7 100644 --- a/tests/QS/regtest-tddfpt-4/test06.inp +++ b/tests/QS/regtest-tddfpt-4/test06.inp @@ -19,8 +19,8 @@ STATE 1 &END EXCITED_STATES &MGRID - CUTOFF 200 - REL_CUTOFF 40 + CUTOFF 120 + REL_CUTOFF 30 &END MGRID &POISSON PERIODIC NONE diff --git a/tools/spack/cp2k_deps_p.yaml b/tools/spack/cp2k_deps_p.yaml index 81c2bb12fa..51fdc4d039 100644 --- a/tools/spack/cp2k_deps_p.yaml +++ b/tools/spack/cp2k_deps_p.yaml @@ -184,7 +184,7 @@ spack: repos: builtin: - commit: fc7222b5b8ababa8588be2e23ff39b33ecc9ce12 # 2026-07-09 + commit: 9314cd0194cb79e73b44927e920130cd4379f012 # 2026-07-20 specs: # Build tools @@ -215,7 +215,7 @@ spack: - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - - "libxc@7.0.0" + - "libxc@7.1.1" - "libxs@1.0.0" - "libxsmm@2.0.0" # - "libxstream@1.0.0" diff --git a/tools/spack/cp2k_deps_s-static.yaml b/tools/spack/cp2k_deps_s-static.yaml index 0fcbfba865..9ef7f01b69 100644 --- a/tools/spack/cp2k_deps_s-static.yaml +++ b/tools/spack/cp2k_deps_s-static.yaml @@ -96,7 +96,7 @@ spack: repos: builtin: - commit: fc7222b5b8ababa8588be2e23ff39b33ecc9ce12 # 2026-07-09 + commit: 9314cd0194cb79e73b44927e920130cd4379f012 # 2026-07-20 specs: # Build tools @@ -113,7 +113,7 @@ spack: - "libfci@0.1.0" - "libint@2.13.1-cp2k-lmax-5" - "libvori@220621" - - "libxc@7.0.0" + - "libxc@7.1.1" - "libxs@1.0.0" - "libxsmm@2.0.0" - "openblas@0.3.33" diff --git a/tools/spack/cp2k_deps_s.yaml b/tools/spack/cp2k_deps_s.yaml index 8cbf31adc4..01c50d5ca5 100644 --- a/tools/spack/cp2k_deps_s.yaml +++ b/tools/spack/cp2k_deps_s.yaml @@ -117,7 +117,7 @@ spack: repos: builtin: - commit: fc7222b5b8ababa8588be2e23ff39b33ecc9ce12 # 2026-07-09 + commit: 9314cd0194cb79e73b44927e920130cd4379f012 # 2026-07-20 specs: # Build tools @@ -138,7 +138,7 @@ spack: # - "libgint@release_v1" - "libint@2.13.1-cp2k-lmax-5" - "libvori@220621" - - "libxc@7.0.0" + - "libxc@7.1.1" - "libxs@1.0.0" - "libxsmm@2.0.0" # - "libxstream@1.0.0" diff --git a/tools/toolchain/scripts/stage3/install_libxc.sh b/tools/toolchain/scripts/stage3/install_libxc.sh index c08347ebb0..4d151c2a4e 100755 --- a/tools/toolchain/scripts/stage3/install_libxc.sh +++ b/tools/toolchain/scripts/stage3/install_libxc.sh @@ -6,8 +6,8 @@ [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)" -libxc_ver="7.0.0" -libxc_sha256="e9ae69f8966d8de6b7585abd9fab588794ada1fab8f689337959a35abbf9527d" +libxc_ver="7.1.1" +libxc_sha256="0e913232757338f345830250bf344d8c60feca5b8ff6c0c6b2229c5189eea11f" source "${SCRIPT_DIR}"/common_vars.sh source "${SCRIPT_DIR}"/tool_kit.sh source "${SCRIPT_DIR}"/signal_trap.sh @@ -34,34 +34,23 @@ case "$with_libxc" in cd libxc-${libxc_ver} mkdir build cd build - - # Lower the optimization level of KXC functionals for GCC to reduce time cost - # LXC functionals are not used so ignore them - if [ "${with_gcc}" != "__DONTUSE__" ]; then - if [ "${with_intel}" = "__DONTUSE__" ] && [ "${with_amd}" = "__DONTUSE__" ]; then - MAPLE2C_DIR="../src/maple2c" - for f in "$MAPLE2C_DIR"/gga_exc/*.c "$MAPLE2C_DIR"/mgga_exc/*.c "$MAPLE2C_DIR"/lda_exc/*.c; do - [ -f "$f" ] || continue - if grep -q "^func_kxc_" "$f" && ! grep -q "__attribute__((optimize" "$f"; then - sed -i 's/^func_kxc_/__attribute__((optimize("O1"))) func_kxc_/' "$f" - fi - done - LIBXC_CFLAGS="${CFLAGS} -fno-var-tracking" - else - LIBXC_CFLAGS="${CFLAGS}" - fi + if [ "${with_gcc}" != "__DONTUSE__" ] && + [ "${with_intel}" = "__DONTUSE__" ] && [ "${with_amd}" = "__DONTUSE__" ]; then + # Turn off variable tracking + LIBXC_CFLAGS="${CFLAGS} -fno-var-tracking" + else + LIBXC_CFLAGS="" fi - - # CP2K does not make use of fourth derivatives, so skip their compilation with -DDISABLE_KXC=OFF - # Add "-DCMAKE_POLICY_VERSION_MINIMUM=3.5" to keep legacy compatibility for CMake version 4.x + # CP2K make use of third derivatives in libxc CFLAGS="${LIBXC_CFLAGS}" cmake \ + -DCMAKE_BUILD_TYPE="RelWithDebInfo" \ -DCMAKE_INSTALL_PREFIX="${pkg_install_dir}" \ - -DCMAKE_INSTALL_LIBDIR=lib \ + -DCMAKE_INSTALL_LIBDIR="lib" \ -DCMAKE_VERBOSE_MAKEFILE=ON \ + -DBUILD_SHARED_LIBS=OFF \ -DBUILD_TESTING=OFF \ -DENABLE_FORTRAN=ON \ - -DDISABLE_KXC=OFF \ - -DCMAKE_POLICY_VERSION_MINIMUM=3.5 \ + -DMAXORDER=3 \ .. > configure.log 2>&1 || tail_excerpt configure.log make -j $(get_nprocs) > make.log 2>&1 || tail_excerpt make.log make install > install.log 2>&1 || tail_excerpt install.log