AXK: Fix dashboard (cp2k#3471)

hfp · Jun 13, 2024 · 0a48604 · 0a48604
1 parent 578b4e2
commit 0a48604
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Showing 4 changed files with 15 additions and 12 deletions.
diff --git a/src/local_gemm_api.F b/src/local_gemm_api.F
@@ -10,7 +10,7 @@ MODULE local_gemm_api
                             C_PTR
 #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
    USE input_constants, ONLY: do_dgemm_spla
-   USE ISO_C_BINDING, ONLY: IS_C_ASSOCIATED
+   USE ISO_C_BINDING, ONLY: C_ASSOCIATED
    USE spla, ONLY: SPLA_PU_HOST, &
                    SPLA_PU_GPU, &
                    SPLA_OP_NONE, &
@@ -161,7 +161,7 @@ SUBROUTINE local_gemm_create(ctx, pu)
 #if defined(__SPLA) && defined(__OFFLOAD_GEMM)
       INTEGER :: error_
 
-      IF (.NOT. IS_C_ASSOCIATED(ctx%spla_context)) THEN
+      IF (.NOT. C_ASSOCIATED(ctx%spla_context)) THEN
          IF (do_dgemm == do_dgemm_spla) THEN
             CALL offload_activate_chosen_device()
 

diff --git a/src/mp2_types.F b/src/mp2_types.F
@@ -130,8 +130,9 @@ MODULE mp2_types
                                                             do_admm = .FALSE., &
                                                             do_rse = .FALSE., &
                                                             print_dgemm_info = .FALSE.
-      TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE        :: mo_coeff_o, &
-                                                            mo_coeff_v
+      ! GCC 8 has an issue with this being an ALLOCATABLE
+      TYPE(dbcsr_type), DIMENSION(:), POINTER            :: mo_coeff_o => NULL(), &
+                                                            mo_coeff_v => NULL()
       INTEGER                                            :: exchange_correction = rpa_exchange_none, &
                                                             exchange_block_size = -1
       LOGICAL                                            :: use_hfx_implementation = .FALSE.

diff --git a/src/rpa_exchange.F b/src/rpa_exchange.F
@@ -85,8 +85,9 @@ MODULE rpa_exchange
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER      :: mat_hfx => NULL()
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER      :: dbcsr_Gamma_munu_P => NULL()
       TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:)    :: dbcsr_Gamma_inu_P
-      TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: mo_coeff_o
-      TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: mo_coeff_v
+      ! Workaround GCC 8
+      TYPE(dbcsr_type), DIMENSION(:), POINTER :: mo_coeff_o => NULL()
+      TYPE(dbcsr_type), DIMENSION(:), POINTER :: mo_coeff_v => NULL()
       TYPE(dbcsr_type)                               :: work_ao
       TYPE(hfx_type), DIMENSION(:, :), POINTER       :: x_data => NULL()
       TYPE(mp_para_env_type), POINTER                :: para_env => NULL()
@@ -230,14 +231,14 @@ SUBROUTINE rpa_exchange_work_create(exchange_work, qs_env, para_env_sub, mat_mun
          CALL exchange_work%exchange_env%create(qs_env, mat_munu%matrix, para_env_sub, fm_mat_S)
       END IF
 
-      IF (ALLOCATED(qs_env%mp2_env%ri_rpa%mo_coeff_o)) THEN
+      IF (ASSOCIATED(qs_env%mp2_env%ri_rpa%mo_coeff_o)) THEN
          DO ispin = 1, SIZE(qs_env%mp2_env%ri_rpa%mo_coeff_o)
             CALL dbcsr_release(qs_env%mp2_env%ri_rpa%mo_coeff_o(ispin))
          END DO
          DEALLOCATE (qs_env%mp2_env%ri_rpa%mo_coeff_o)
       END IF
 
-      IF (ALLOCATED(qs_env%mp2_env%ri_rpa%mo_coeff_v)) THEN
+      IF (ASSOCIATED(qs_env%mp2_env%ri_rpa%mo_coeff_v)) THEN
          DO ispin = 1, SIZE(qs_env%mp2_env%ri_rpa%mo_coeff_v)
             CALL dbcsr_release(qs_env%mp2_env%ri_rpa%mo_coeff_v(ispin))
          END DO
@@ -257,7 +258,7 @@ SUBROUTINE rpa_exchange_work_create(exchange_work, qs_env, para_env_sub, mat_mun
    SUBROUTINE hfx_create_subgroup(exchange_env, qs_env, mat_munu, para_env_sub, fm_mat_S)
       CLASS(rpa_exchange_env_type), INTENT(INOUT) :: exchange_env
       TYPE(dbcsr_type), INTENT(IN) :: mat_munu
-      TYPE(qs_environment_type), POINTER, INTENT(IN)   :: qs_env
+      TYPE(qs_environment_type), POINTER   :: qs_env
       TYPE(mp_para_env_type), POINTER, INTENT(IN)            :: para_env_sub
       TYPE(cp_fm_type), DIMENSION(:), INTENT(IN) :: fm_mat_S
 
@@ -276,8 +277,9 @@ SUBROUTINE hfx_create_subgroup(exchange_env, qs_env, mat_munu, para_env_sub, fm_
 
       CALL timeset(routineN, handle)
 
-      CALL MOVE_ALLOC(qs_env%mp2_env%ri_rpa%mo_coeff_o, exchange_env%mo_coeff_o)
-      CALL MOVE_ALLOC(qs_env%mp2_env%ri_rpa%mo_coeff_v, exchange_env%mo_coeff_v)
+      exchange_env%mo_coeff_o => qs_env%mp2_env%ri_rpa%mo_coeff_o
+      exchange_env%mo_coeff_v => qs_env%mp2_env%ri_rpa%mo_coeff_v
+      NULLIFY (qs_env%mp2_env%ri_rpa%mo_coeff_o, qs_env%mp2_env%ri_rpa%mo_coeff_v)
 
       nspins = SIZE(exchange_env%mo_coeff_o)
 

diff --git a/tests/QS/regtest-ri-rpa-exchange/TEST_FILES b/tests/QS/regtest-ri-rpa-exchange/TEST_FILES
@@ -1,6 +1,6 @@
 RPA_AXK_H2O.inp                                        11      1e-09             -17.160620212320048
 RPA_AXK_H2O_svd.inp                                    11      1e-09             -17.160620212321199
-RPA_AXK_H2O_hfx.inp                                    11      1e-09             -17.122001748342520
+RPA_AXK_H2O_hfx.inp                                    11      2e-07             -17.122001748342520
 RPA_SOSEX_H2O.inp                                      11      1e-09             -17.132129178553146
 RPA_AXK_CH3.inp                                        11      3e-05              -7.177515835708672
 #EOF