Update SIRIUS

cp2k · Feb 3, 2023 · 3114f69 · 3114f69
1 parent 05bd493
commit 3114f69
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Showing 3 changed files with 10 additions and 9 deletions.
diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -448,7 +448,7 @@ endif()
 # SIRIUS
 
 if(CP2K_USE_SIRIUS)
-  find_package(sirius REQUIRED)
+  find_package(sirius 7.4 REQUIRED)
   get_target_property(SIRIUS_INCLUDE_DIRS sirius::sirius
                       INTERFACE_INCLUDE_DIRECTORIES)
   if(NOT SIRIUS_INCLUDE_DIRS)

diff --git a/src/sirius_interface.F b/src/sirius_interface.F
@@ -700,7 +700,7 @@ SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_
 
          ALLOCATE (cforces(n2, n1))
          cforces = 0.0_C_DOUBLE
-         CALL sirius_get_forces(gs_handler, 'total', cforces(1, 1))
+         CALL sirius_get_forces(gs_handler, 'total', cforces)
          ! Sirius computes the forces but cp2k use the gradient everywhere
          ! so a minus sign is needed.
          ! note also that sirius and cp2k store the forces transpose to each other
@@ -712,7 +712,7 @@ SUBROUTINE cp_sirius_energy_force(pwdft_env, calculate_forces, calculate_stress_
 
       IF (calculate_stress_tensor) THEN
          cstress = 0.0_C_DOUBLE
-         CALL sirius_get_stress_tensor(gs_handler, 'total', cstress(1, 1))
+         CALL sirius_get_stress_tensor(gs_handler, 'total', cstress)
          stress(1:3, 1:3) = cstress(1:3, 1:3)
          CALL pwdft_env_set(pwdft_env=pwdft_env, stress=stress)
       END IF
@@ -790,9 +790,9 @@ SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
          END DO
          DO ik = 1, nkpts
             DO ispn = 1, nspins
-               CALL sirius_get_band_energies(ks_handler, ik, ispn, slist(1))
+               CALL sirius_get_band_energies(ks_handler, ik, ispn, slist)
                energies(1:nbands, ispn, ik) = slist(1:nbands)
-               CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist(1))
+               CALL sirius_get_band_occupancies(ks_handler, ik, ispn, slist)
                occupations(1:nbands, ispn, ik) = slist(1:nbands)
             END DO
          END DO
@@ -856,9 +856,7 @@ SUBROUTINE cp_sirius_print_results(pwdft_env, print_section)
 
          DEALLOCATE (energies, occupations, wkpt, slist)
          DEALLOCATE (hist, occval, ehist)
-
       END IF
-
    END SUBROUTINE cp_sirius_print_results
 
 END MODULE sirius_interface

diff --git a/tools/toolchain/scripts/stage8/install_sirius.sh b/tools/toolchain/scripts/stage8/install_sirius.sh
@@ -6,8 +6,8 @@
 [ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
 SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
 
-sirius_ver="7.3.2"
-sirius_sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7"
+sirius_ver="7.4.3"
+sirius_sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec"
 
 source "${SCRIPT_DIR}"/common_vars.sh
 source "${SCRIPT_DIR}"/tool_kit.sh
@@ -145,6 +145,7 @@ case "$with_sirius" in
         -DCMAKE_Fortran_COMPILER="${MPIFC}" \
         -DCMAKE_VERBOSE_MAKEFILE=ON \
         -DBUILD_SHARED_LIBS=OFF \
+        -DUSE_MEMORY_POOL=OFF \
         -DUSE_ELPA=OFF \
         ${EXTRA_CMAKE_FLAGS} .. \
         > cmake.log 2>&1 || tail -n ${LOG_LINES} cmake.log
@@ -172,6 +173,7 @@ case "$with_sirius" in
           -DUSE_CUDA=ON \
           -DUSE_ELPA=OFF \
           -DGPU_MODEL=P100 \
+          -DUSE_MEMORY_POOL=OFF \
           -DBUILD_SHARED_LIBS=OFF \
           -DCMAKE_CXX_COMPILER="${MPICXX}" \
           -DCMAKE_C_COMPILER="${MPICC}" \
@@ -277,6 +279,7 @@ EOF
 leak:cublasXtDeviceSelect
 leak:sirius::sirius_free_object_handler
 leak:sirius::sddk::memory_pool::free
+leak:sirius::sddk::memory_block_descriptor::free_subblock
 EOF
 fi