Add some initializers, fix dashboard (#2652)

src/aobasis/orbital_transformation_matrices.F

@@ -40,10 +40,11 @@ MODULE orbital_transformation_matrices
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'orbital_transformation_matrices'
 
    TYPE orbtramat_type
-      REAL(KIND=dp), DIMENSION(:, :), POINTER :: c2s, slm, slm_inv, s2c
+      REAL(KIND=dp), DIMENSION(:, :), POINTER :: c2s => NULL(), slm => NULL(), &
+                                                 slm_inv => NULL(), s2c => NULL()
    END TYPE orbtramat_type
 
-   TYPE(orbtramat_type), DIMENSION(:), POINTER :: orbtramat
+   TYPE(orbtramat_type), DIMENSION(:), POINTER :: orbtramat => NULL()
 
    INTEGER, SAVE :: current_maxl = -1
 
@@ -323,7 +324,7 @@ END SUBROUTINE init_spherical_harmonics
 ! **************************************************************************************************
    SUBROUTINE write_matrix(matrix, l, lunit, headline)
 
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: matrix
+      REAL(KIND=dp), DIMENSION(:, :), INTENT(IN)         :: matrix
       INTEGER, INTENT(IN)                                :: l, lunit
       CHARACTER(LEN=*), INTENT(IN)                       :: headline
 

src/aobasis/paw_basis_types.F

@@ -38,7 +38,7 @@ MODULE paw_basis_types
 ! **************************************************************************************************
    SUBROUTINE get_paw_basis_info(basis_1c, o2nindex, n2oindex, nsatbas)
 
-      TYPE(gto_basis_set_type), POINTER                  :: basis_1c
+      TYPE(gto_basis_set_type), INTENT(IN)               :: basis_1c
       INTEGER, DIMENSION(:), OPTIONAL, POINTER           :: o2nindex, n2oindex
       INTEGER, INTENT(OUT), OPTIONAL                     :: nsatbas
 
@@ -47,8 +47,6 @@ SUBROUTINE get_paw_basis_info(basis_1c, o2nindex, n2oindex, nsatbas)
       INTEGER, DIMENSION(:), POINTER                     :: lmax, lmin, npgf
       LOGICAL                                            :: n2o, nsa, o2n
 
-      CPASSERT(ASSOCIATED(basis_1c))
-
       o2n = PRESENT(o2nindex)
       n2o = PRESENT(n2oindex)
       nsa = PRESENT(nsatbas)

src/common/cp_files.F

@@ -40,8 +40,8 @@ MODULE cp_files
 
    TYPE preconnection_type
       PRIVATE
-      CHARACTER(LEN=default_path_length) :: file_name
-      INTEGER                            :: unit_number
+      CHARACTER(LEN=default_path_length) :: file_name = ""
+      INTEGER                            :: unit_number = -1
    END TYPE preconnection_type
 
    TYPE(preconnection_type), DIMENSION(max_preconnections) :: preconnected

src/common/cp_iter_types.F

@@ -73,13 +73,13 @@ MODULE cp_iter_types
 !> \author fawzi
 ! **************************************************************************************************
    TYPE cp_iteration_info_type
-      INTEGER                              :: ref_count
-      INTEGER                              :: print_level, n_rlevel
-      INTEGER, DIMENSION(:), POINTER       :: iteration
-      LOGICAL, DIMENSION(:), POINTER       :: last_iter
-      CHARACTER(len=default_string_length) :: project_name
+      INTEGER                              :: ref_count = -1
+      INTEGER                              :: print_level = -1, n_rlevel = -1
+      INTEGER, DIMENSION(:), POINTER       :: iteration => NULL()
+      LOGICAL, DIMENSION(:), POINTER       :: last_iter => NULL()
+      CHARACTER(len=default_string_length) :: project_name = ""
       CHARACTER(LEN=default_string_length), &
-         DIMENSION(:), POINTER           :: level_name
+         DIMENSION(:), POINTER           :: level_name => NULL()
    END TYPE cp_iteration_info_type
 
 CONTAINS
@@ -90,38 +90,19 @@ MODULE cp_iter_types
 !> \param project_name name of the project, used to create the filenames
 !> \author fawzi
 ! **************************************************************************************************
-   SUBROUTINE cp_iteration_info_create(iteration_info, project_name)
+   PURE SUBROUTINE cp_iteration_info_create(iteration_info, project_name)
       TYPE(cp_iteration_info_type), POINTER              :: iteration_info
       CHARACTER(len=*), INTENT(in)                       :: project_name
 
-      CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_create', &
-         routineP = moduleN//':'//routineN
-
-      INTEGER                                            :: stat
-
-      ALLOCATE (iteration_info, stat=stat)
-      IF (stat /= 0) &
-         CPABORT(routineP//" could not allocate iteration_info")
+      ALLOCATE (iteration_info)
 
       iteration_info%ref_count = 1
       iteration_info%print_level = 2
       iteration_info%n_rlevel = 1
       iteration_info%project_name = project_name
-      NULLIFY (iteration_info%iteration)
-      NULLIFY (iteration_info%level_name)
-      NULLIFY (iteration_info%last_iter)
-      ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel), stat=stat)
-      IF (stat /= 0) THEN
-         CPABORT(routineP//" iteration_info%iteration allocation")
-      END IF
-      ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel), stat=stat)
-      IF (stat /= 0) THEN
-         CPABORT(routineP//" iteration_info%level_name allocation")
-      END IF
-      ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel), stat=stat)
-      IF (stat /= 0) THEN
-         CPABORT(routineP//" iteration_info%last_iter allocation")
-      END IF
+      ALLOCATE (iteration_info%iteration(iteration_info%n_rlevel))
+      ALLOCATE (iteration_info%level_name(iteration_info%n_rlevel))
+      ALLOCATE (iteration_info%last_iter(iteration_info%n_rlevel))
       iteration_info%iteration(iteration_info%n_rlevel) = 1
       iteration_info%level_name(iteration_info%n_rlevel) = "__ROOT__"
       iteration_info%last_iter(iteration_info%n_rlevel) = .FALSE.
@@ -134,14 +115,11 @@ END SUBROUTINE cp_iteration_info_create
 !> \author fawzi
 ! **************************************************************************************************
    SUBROUTINE cp_iteration_info_retain(iteration_info)
-      TYPE(cp_iteration_info_type), POINTER              :: iteration_info
+      TYPE(cp_iteration_info_type), INTENT(INOUT)        :: iteration_info
 
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_retain', &
          routineP = moduleN//':'//routineN
 
-      IF (.NOT. ASSOCIATED(iteration_info)) THEN
-         CPABORT(routineP//" iteration_info not associated")
-      END IF
       IF (iteration_info%ref_count <= 0) THEN
          CPABORT(routineP//" iteration_info%ref_counf<=0")
       END IF
@@ -186,44 +164,34 @@ END SUBROUTINE cp_iteration_info_release
 !> \author Teodoro Laino [tlaino]
 ! **************************************************************************************************
    SUBROUTINE cp_iteration_info_copy_iter(iteration_info_in, iteration_info_out)
-      TYPE(cp_iteration_info_type), POINTER              :: iteration_info_in, iteration_info_out
+      TYPE(cp_iteration_info_type), INTENT(INOUT)        :: iteration_info_in, iteration_info_out
 
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_iteration_info_copy_iter', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: i, stat
+      INTEGER                                            :: i
 
-      IF (ASSOCIATED(iteration_info_in)) THEN
-         IF (iteration_info_in%ref_count <= 0) THEN
-            CPABORT(routineP//" iteration_info_in%ref_counf<=0")
-         END IF
-
-         iteration_info_out%n_rlevel = iteration_info_in%n_rlevel
-
-         DEALLOCATE (iteration_info_out%iteration)
-         i = SIZE(iteration_info_in%iteration)
-         ALLOCATE (iteration_info_out%iteration(i), stat=stat)
-         IF (stat /= 0) &
-            CPABORT(routineP//" could not allocate iteration_info%iteration")
-         iteration_info_out%iteration = iteration_info_in%iteration
-
-         DEALLOCATE (iteration_info_out%last_iter)
-         i = SIZE(iteration_info_in%last_iter)
-         ALLOCATE (iteration_info_out%last_iter(i), stat=stat)
-         IF (stat /= 0) &
-            CPABORT(routineP//" could not allocate iteration_info%last_iter")
-         iteration_info_out%last_iter = iteration_info_in%last_iter
-
-         DEALLOCATE (iteration_info_out%level_name)
-         i = SIZE(iteration_info_in%level_name)
-         ALLOCATE (iteration_info_out%level_name(i), stat=stat)
-         IF (stat /= 0) &
-            CPABORT(routineP//" could not allocate iteration_info%level_name")
-         iteration_info_out%level_name = iteration_info_in%level_name
-
-      ELSE
-         CPABORT(routineP//" iteration_info_in not associated!")
+      IF (iteration_info_in%ref_count <= 0) THEN
+         CPABORT(routineP//" iteration_info_in%ref_counf<=0")
       END IF
+
+      iteration_info_out%n_rlevel = iteration_info_in%n_rlevel
+
+      DEALLOCATE (iteration_info_out%iteration)
+      i = SIZE(iteration_info_in%iteration)
+      ALLOCATE (iteration_info_out%iteration(i))
+      iteration_info_out%iteration = iteration_info_in%iteration
+
+      DEALLOCATE (iteration_info_out%last_iter)
+      i = SIZE(iteration_info_in%last_iter)
+      ALLOCATE (iteration_info_out%last_iter(i))
+      iteration_info_out%last_iter = iteration_info_in%last_iter
+
+      DEALLOCATE (iteration_info_out%level_name)
+      i = SIZE(iteration_info_in%level_name)
+      ALLOCATE (iteration_info_out%level_name(i))
+      iteration_info_out%level_name = iteration_info_in%level_name
+
    END SUBROUTINE cp_iteration_info_copy_iter
 
 END MODULE cp_iter_types

src/common/cp_log_handling.F

@@ -51,7 +51,8 @@ MODULE cp_log_handling
    USE machine,                         ONLY: default_output_unit,&
                                               m_getpid,&
                                               m_hostnm
-   USE message_passing,                 ONLY: mp_para_env_type
+   USE message_passing,                 ONLY: mp_para_env_release,&
+                                              mp_para_env_type
    USE string_utilities,                ONLY: compress
    USE timings,                         ONLY: print_stack
 #include "../base/base_uses.f90"
@@ -137,15 +138,15 @@ MODULE cp_log_handling
 !> \author Fawzi Mohamed
 ! **************************************************************************************************
    TYPE cp_logger_type
-      INTEGER :: ref_count
-      INTEGER :: print_level
-      INTEGER :: default_local_unit_nr
-      INTEGER :: default_global_unit_nr
-      LOGICAL :: close_local_unit_on_dealloc, close_global_unit_on_dealloc
-      CHARACTER(len=default_string_length)  :: suffix
-      CHARACTER(len=default_path_length)    :: local_filename, global_filename
-      TYPE(mp_para_env_type), POINTER       :: para_env
-      TYPE(cp_iteration_info_type), POINTER :: iter_info
+      INTEGER :: ref_count = -1
+      INTEGER :: print_level = -1
+      INTEGER :: default_local_unit_nr = -1
+      INTEGER :: default_global_unit_nr = -1
+      LOGICAL :: close_local_unit_on_dealloc = .FALSE., close_global_unit_on_dealloc = .FALSE.
+      CHARACTER(len=default_string_length)  :: suffix = ""
+      CHARACTER(len=default_path_length)    :: local_filename = "", global_filename = ""
+      TYPE(mp_para_env_type), POINTER       :: para_env => NULL()
+      TYPE(cp_iteration_info_type), POINTER :: iter_info => NULL()
    END TYPE cp_logger_type
 
    TYPE cp_logger_p_type
@@ -184,7 +185,7 @@ END FUNCTION cp_default_logger_stack_size
 !>      available within the program
 ! **************************************************************************************************
    SUBROUTINE cp_add_default_logger(logger)
-      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(cp_logger_type), INTENT(INOUT), TARGET        :: logger
 
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_add_default_logger', &
          routineP = moduleN//':'//routineN
@@ -295,11 +296,7 @@ SUBROUTINE cp_logger_create(logger, para_env, print_level, &
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_logger_create', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: stat
-
-      ALLOCATE (logger, stat=stat)
-      IF (stat /= 0) &
-         CPABORT(routineP//" could not ALLOCATE a logger")
+      ALLOCATE (logger)
 
       NULLIFY (logger%para_env)
       NULLIFY (logger%iter_info)
@@ -405,13 +402,11 @@ END SUBROUTINE cp_logger_create
 !> \author Fawzi Mohamed
 ! **************************************************************************************************
    SUBROUTINE cp_logger_retain(logger)
-      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(cp_logger_type), INTENT(INOUT)                :: logger
 
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_logger_retain', &
          routineP = moduleN//':'//routineN
 
-      IF (.NOT. ASSOCIATED(logger)) &
-         CPABORT(routineP//" logger not associated")
       IF (logger%ref_count < 1) &
          CPABORT(routineP//" logger%ref_count<1")
       logger%ref_count = logger%ref_count + 1
@@ -447,7 +442,7 @@ SUBROUTINE cp_logger_release(logger)
                logger%close_local_unit_on_dealloc = .FALSE.
                logger%default_local_unit_nr = -1
             END IF
-            CALL my_mp_para_env_release(logger%para_env)
+            CALL mp_para_env_release(logger%para_env)
             CALL cp_iteration_info_release(logger%iter_info)
             DEALLOCATE (logger)
          END IF
@@ -546,14 +541,12 @@ END FUNCTION cp_logger_get_default_io_unit
 !> \author Fawzi Mohamed
 ! **************************************************************************************************
    SUBROUTINE cp_logger_set_log_level(logger, level)
-      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(cp_logger_type), INTENT(INOUT)                :: logger
       INTEGER, INTENT(in)                                :: level
 
       CHARACTER(len=*), PARAMETER :: routineN = 'cp_logger_set_log_level', &
          routineP = moduleN//':'//routineN
 
-      IF (.NOT. ASSOCIATED(logger)) &
-         CPABORT(routineP//" logger not associated")
       IF (logger%ref_count < 1) &
          CPABORT(routineP//" logger%ref_count<1")
       logger%print_level = level
@@ -664,33 +657,6 @@ RECURSIVE FUNCTION cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
       END IF
    END FUNCTION cp_logger_get_default_unit_nr
 
-! **************************************************************************************************
-!> \brief releases the para object (to be called when you don't want anymore
-!>      the shared copy of this object)
-!> \param para_env the new group
-!> \par History
-!>      08.2002 created [fawzi]
-!> \author Fawzi Mohamed
-!> \note
-!>      local private version to avoid circular dependencies
-!>      (see cp_para_env:mp_para_env_release)!
-! **************************************************************************************************
-   SUBROUTINE my_mp_para_env_release(para_env)
-      TYPE(mp_para_env_type), POINTER                    :: para_env
-
-      CHARACTER(len=*), PARAMETER :: routineN = 'my_mp_para_env_release', &
-         routineP = moduleN//':'//routineN
-
-      IF (ASSOCIATED(para_env)) THEN
-         IF (.NOT. para_env%is_valid()) THEN
-            CPABORT(routineP//" para_env%ref_count<1")
-         END IF
-         CALL para_env%free()
-         IF (.NOT. para_env%is_valid()) DEALLOCATE (para_env)
-      END IF
-      NULLIFY (para_env)
-   END SUBROUTINE my_mp_para_env_release
-
 ! **************************************************************************************************
 !> \brief generates a unique filename (ie adding eventual suffixes and
 !>      process ids)
@@ -748,13 +714,9 @@ END SUBROUTINE cp_logger_generate_filename
 !> \author Fawzi Mohamed
 ! **************************************************************************************************
    SUBROUTINE cp_logger_set(logger, local_filename, global_filename)
-      TYPE(cp_logger_type), POINTER                      :: logger
+      TYPE(cp_logger_type), INTENT(INOUT)                :: logger
       CHARACTER(len=*), INTENT(in), OPTIONAL             :: local_filename, global_filename
 
-      CHARACTER(len=*), PARAMETER :: routineN = 'cp_logger_set', routineP = moduleN//':'//routineN
-
-      IF (.NOT. ASSOCIATED(logger)) &
-         CPABORT(routineP//" unassociated logger")
       IF (PRESENT(local_filename)) logger%local_filename = local_filename
       IF (PRESENT(global_filename)) logger%global_filename = global_filename
    END SUBROUTINE cp_logger_set
@@ -832,7 +794,7 @@ END FUNCTION cp_real_dp_to_string
 !> \return ...
 !> \author fawzi
 ! **************************************************************************************************
-   FUNCTION cp_logical_to_string(val) RESULT(res)
+   ELEMENTAL FUNCTION cp_logical_to_string(val) RESULT(res)
       LOGICAL, INTENT(in)                                :: val
       CHARACTER(len=1)                                   :: res
 

src/common/cp_min_heap.F

@@ -23,18 +23,18 @@ MODULE cp_min_heap
    INTEGER, PARAMETER         :: valt = int_8
 
    TYPE cp_heap_node
-      INTEGER(KIND=keyt) :: key
-      INTEGER(KIND=valt) :: value
+      INTEGER(KIND=keyt) :: key = -1_keyt
+      INTEGER(KIND=valt) :: value = -1_valt
    END TYPE cp_heap_node
 
    TYPE cp_heap_node_e
-      TYPE(cp_heap_node) :: node
+      TYPE(cp_heap_node) :: node = cp_heap_node()
    END TYPE cp_heap_node_e
 
    TYPE cp_heap_type
-      INTEGER :: n
-      INTEGER, DIMENSION(:), POINTER           :: index
-      TYPE(cp_heap_node_e), DIMENSION(:), POINTER :: nodes
+      INTEGER :: n = -1
+      INTEGER, DIMENSION(:), POINTER           :: index => NULL()
+      TYPE(cp_heap_node_e), DIMENSION(:), POINTER :: nodes => NULL()
    END TYPE cp_heap_type
 
 CONTAINS