Initialize DBCSR_related variables

hfp · Aug 13, 2024 · 5378413 · 5378413
1 parent f3901f6
commit 5378413
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Showing 5 changed files with 35 additions and 25 deletions.
diff --git a/src/dbx/cp_dbcsr_api.F b/src/dbx/cp_dbcsr_api.F
@@ -259,15 +259,15 @@ MODULE cp_dbcsr_api
    END TYPE
 
    TYPE dbcsr_type
-      TYPE(dbcsr_type_prv), PRIVATE :: prv
+      TYPE(dbcsr_type_prv), PRIVATE :: prv = dbcsr_type_prv()
    END TYPE dbcsr_type
 
    TYPE dbcsr_distribution_type
-      TYPE(dbcsr_distribution_type_prv), PRIVATE        :: prv
+      TYPE(dbcsr_distribution_type_prv), PRIVATE        :: prv = dbcsr_distribution_type_prv()
    END TYPE dbcsr_distribution_type
 
    TYPE dbcsr_iterator_type
-      TYPE(dbcsr_iterator_type_prv), PRIVATE :: prv
+      TYPE(dbcsr_iterator_type_prv), PRIVATE :: prv = dbcsr_iterator_type_prv()
    END TYPE dbcsr_iterator_type
 
    INTERFACE dbcsr_add

diff --git a/src/dm_ls_scf_types.F b/src/dm_ls_scf_types.F
@@ -43,8 +43,8 @@ MODULE dm_ls_scf_types
       INTEGER :: cluster_type = -1
       LOGICAL :: do_pao = .FALSE.
       INTEGER, DIMENSION(:), ALLOCATABLE :: atom_to_molecule
-      TYPE(dbcsr_type)                :: matrix_A
-      TYPE(dbcsr_type)                :: matrix_B
+      TYPE(dbcsr_type)                :: matrix_A = dbcsr_type()
+      TYPE(dbcsr_type)                :: matrix_B = dbcsr_type()
    END TYPE
 
    TYPE ls_mat_history_type
@@ -93,8 +93,11 @@ MODULE dm_ls_scf_types
       REAL(KIND=dp), DIMENSION(2) ::  homo_spin = 0.0_dp
       REAL(KIND=dp), DIMENSION(2) ::  lumo_spin = 0.0_dp
 
-      ! This prevents a bug in GCC up to version 9.x (9.5 seems to work though)
+#if defined(__GNUC__) && defined(__GNUC_MINOR__) && (CPVERSION(9, 5) > CPVERSION(__GNUC__, __GNUC_MINOR__))
       TYPE(ls_mat_history_type) :: scf_history = ls_mat_history_type(matrix=null())
+#else
+      TYPE(ls_mat_history_type) :: scf_history = ls_mat_history_type()
+#endif
       INTEGER :: extrapolation_order = -1
 
       LOGICAL :: has_unit_metric = .FALSE.
@@ -126,18 +129,23 @@ MODULE dm_ls_scf_types
       REAL(KIND=dp)         :: eps_diis = 0.0_dp
       REAL(KIND=dp)         :: energy_init = 0.0_dp
 
-      TYPE(dbcsr_type)   :: matrix_s_inv
-      TYPE(dbcsr_type)   :: matrix_s
-      TYPE(dbcsr_type)   :: matrix_bs_sqrt, matrix_bs_sqrt_inv
-      TYPE(dbcsr_type)   :: matrix_s_sqrt, matrix_s_sqrt_inv
+      TYPE(dbcsr_type)   :: matrix_s_inv = dbcsr_type()
+      TYPE(dbcsr_type)   :: matrix_s = dbcsr_type()
+      TYPE(dbcsr_type)   :: matrix_bs_sqrt = dbcsr_type(), matrix_bs_sqrt_inv = dbcsr_type()
+      TYPE(dbcsr_type)   :: matrix_s_sqrt = dbcsr_type(), matrix_s_sqrt_inv = dbcsr_type()
       TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_ks
       TYPE(dbcsr_type), DIMENSION(:), ALLOCATABLE :: matrix_p
 
       LOGICAL  :: report_all_sparsities = .FALSE., perform_mu_scan = .FALSE., use_s_sqrt = .FALSE.
 
-      TYPE(ls_mstruct_type) :: ls_mstruct
+#if defined(__GNUC__) && defined(__GNUC_MINOR__) && (CPVERSION(9, 5) > CPVERSION(__GNUC__, __GNUC_MINOR__))
+      TYPE(ls_mstruct_type) :: ls_mstruct = ls_mstruct_type(atom_to_molecule=NULL())
       TYPE(ls_scf_curvy_type) :: curvy_data = ls_scf_curvy_type(matrix_dp=null(), matrix_p=null(), &
                                                                 matrix_psave=null(), matrix_bch=null())
+#else
+      TYPE(ls_mstruct_type) :: ls_mstruct = ls_mstruct_type()
+      TYPE(ls_scf_curvy_type) :: curvy_data = ls_scf_curvy_type()
+#endif
 
       TYPE(chebyshev_type) :: chebyshev = chebyshev_type()
 
@@ -150,7 +158,7 @@ MODULE dm_ls_scf_types
 
       LOGICAL :: calculate_forces = .FALSE.
 
-      TYPE(lib_pexsi_env) :: pexsi
+      TYPE(lib_pexsi_env) :: pexsi = lib_pexsi_env()
 
       TYPE(mp_para_env_type), POINTER :: para_env => NULL()
       LOGICAL                 :: do_pao = .FALSE.

diff --git a/src/pexsi_types.F b/src/pexsi_types.F
@@ -85,20 +85,21 @@ MODULE pexsi_types
 !> \author Patrick Seewald
 ! **************************************************************************************************
    TYPE lib_pexsi_env
-      TYPE(dbcsr_type)                         :: dbcsr_template_matrix_sym, &
-                                                  dbcsr_template_matrix_nonsym
-      TYPE(dbcsr_csr_type)                     :: csr_mat_p, csr_mat_ks, csr_mat_s, &
-                                                  csr_mat_E, csr_mat_F
+      TYPE(dbcsr_type)                         :: dbcsr_template_matrix_sym = dbcsr_type(), &
+                                                  dbcsr_template_matrix_nonsym = dbcsr_type()
+      TYPE(dbcsr_csr_type)                     :: csr_mat_p = dbcsr_csr_type(), csr_mat_ks = dbcsr_csr_type(), &
+                                                  csr_mat_s = dbcsr_csr_type(), csr_mat_E = dbcsr_csr_type(), &
+                                                  csr_mat_F = dbcsr_csr_type()
       TYPE(cp_pexsi_options)                   :: options
       REAL(KIND=dp), DIMENSION(:), POINTER     :: kTS => NULL()
       TYPE(dbcsr_p_type), DIMENSION(:), &
          POINTER                               :: matrix_w => NULL()
       INTEGER(KIND=C_INTPTR_T)                 :: plan = 0_C_INTPTR_T
       INTEGER                                  :: nspin = -1, num_ranks_per_pole = -1
-      TYPE(mp_comm_type) :: mp_group = mp_comm_type()
+      TYPE(mp_comm_type)                       :: mp_group = mp_comm_type()
       TYPE(dbcsr_type), DIMENSION(:), &
          POINTER                               :: max_ev_vector => NULL()
-      TYPE(dbcsr_type)                         :: csr_sparsity
+      TYPE(dbcsr_type)                         :: csr_sparsity = dbcsr_type()
       INTEGER, DIMENSION(2)                    :: mp_dims = -1
 
       LOGICAL                                  :: csr_screening = .FALSE., do_adaptive_tol_nel = .FALSE.

diff --git a/src/transport_env_types.F b/src/transport_env_types.F
@@ -95,14 +95,14 @@ MODULE transport_env_types
    TYPE transport_env_type
       TYPE(C_FUNPTR)                   :: ext_c_method_ptr = C_NULL_FUNPTR
       TYPE(cp2k_transport_parameters)  :: params = cp2k_transport_parameters()
-      TYPE(dbcsr_type)              :: template_matrix_sym
-      TYPE(dbcsr_type)              :: template_matrix_nosym
-      TYPE(dbcsr_type)              :: csr_sparsity
+      TYPE(dbcsr_type)              :: template_matrix_sym = dbcsr_type()
+      TYPE(dbcsr_type)              :: template_matrix_nosym = dbcsr_type()
+      TYPE(dbcsr_type)              :: csr_sparsity = dbcsr_type()
       TYPE(dbcsr_type), POINTER        :: dm_imag => NULL()
-      TYPE(dbcsr_csr_type)                   :: s_matrix
-      TYPE(dbcsr_csr_type)                   :: ks_matrix
-      TYPE(dbcsr_csr_type)                   :: p_matrix
-      TYPE(dbcsr_csr_type)                   :: imagp_matrix
+      TYPE(dbcsr_csr_type)                   :: s_matrix = dbcsr_csr_type()
+      TYPE(dbcsr_csr_type)                   :: ks_matrix = dbcsr_csr_type()
+      TYPE(dbcsr_csr_type)                   :: p_matrix = dbcsr_csr_type()
+      TYPE(dbcsr_csr_type)                   :: imagp_matrix = dbcsr_csr_type()
       LOGICAL                          :: csr_screening = .FALSE.
       INTEGER, DIMENSION(:), POINTER   :: contacts_data => NULL()
       INTEGER, DIMENSION(:), POINTER   :: nsgf => NULL()

diff --git a/tools/precommit/check_file_properties.py b/tools/precommit/check_file_properties.py
@@ -60,6 +60,7 @@
     r"LIBXSMM_VERSION2",
     r"LIBXSMM_VERSION3",
     r"LIBXSMM_VERSION4",
+    r"CPVERSION",
 )
 
 FLAG_EXCEPTIONS_RE = re.compile(r"|".join(FLAG_EXCEPTIONS))