Conventions: Fix uninitialised variables and missing default initiali…

…zers (cp2k#3480)

This PR:
- fixes uninitialised variables
- adds default initializers for most types
- adds an implicit interface to one module
- removes ~300 suppressions of the convention checker

Default initializers are still missing due if the respective type member variables of the libraries
- DBCSR
- SIRIUS
- PEXSI

For the record:
- Types derived from the abstract type eri_type_eri_element_func may be false positives as all their member variables have a default (the base type does not have any member variables)
- semi_empirical_int_debug could be reimplemented using submodules (requiring adjustments on the build system) due to dependencies between this file and semi_empirical_int_utils

src/cp_eri_mme_interface.F

@@ -80,7 +80,7 @@ MODULE cp_eri_mme_interface
       TYPE(cp_logger_type), POINTER                      :: logger => NULL()
       ! There is a bug with some older compilers preventing a default initialization of  derived types with allocatable components
 #if __GNUC__ < 9 || (__GNUC__ == 9 && __GNUC_MINOR__ < 5)
-      TYPE(eri_mme_param)                                :: par
+      TYPE(eri_mme_param)                                :: par = eri_mme_param(minimax_grid=NULL())
 #else
       TYPE(eri_mme_param)                                :: par = eri_mme_param()
 #endif

src/ewald_environment_types.F

@@ -54,24 +54,24 @@ MODULE ewald_environment_types
 ! **************************************************************************************************
    TYPE ewald_environment_type
       PRIVATE
-      LOGICAL   :: do_multipoles ! Flag for using the multipole code
-      INTEGER   :: do_ipol ! Solver for induced dipoles
-      INTEGER   :: max_multipole ! max expansion in the multipoles
-      INTEGER   :: max_ipol_iter ! max number of interaction for induced dipoles
-      INTEGER   :: ewald_type ! type of ewald
-      INTEGER   :: gmax(3) ! max Miller index
-      INTEGER   :: ns_max ! # grid points for small grid (PME)
-      INTEGER   :: o_spline ! order of spline (SPME)
-      REAL(KIND=dp) :: precs ! precision achieved when evaluating the real-space part
-      REAL(KIND=dp) :: alpha, rcut ! ewald alpha and real-space cutoff
-      REAL(KIND=dp) :: epsilon ! tolerance for small grid (PME)
-      REAL(KIND=dp) :: eps_pol ! tolerance for convergence of induced dipoles
-      TYPE(mp_para_env_type), POINTER          :: para_env
-      TYPE(section_vals_type), POINTER         :: poisson_section
+      LOGICAL   :: do_multipoles = .FALSE. ! Flag for using the multipole code
+      INTEGER   :: do_ipol = -1 ! Solver for induced dipoles
+      INTEGER   :: max_multipole = -1 ! max expansion in the multipoles
+      INTEGER   :: max_ipol_iter = -1 ! max number of interaction for induced dipoles
+      INTEGER   :: ewald_type = -1 ! type of ewald
+      INTEGER   :: gmax(3) = -1 ! max Miller index
+      INTEGER   :: ns_max = -1 ! # grid points for small grid (PME)
+      INTEGER   :: o_spline = -1 ! order of spline (SPME)
+      REAL(KIND=dp) :: precs = 0.0_dp ! precision achieved when evaluating the real-space part
+      REAL(KIND=dp) :: alpha = 0.0_dp, rcut = 0.0_dp ! ewald alpha and real-space cutoff
+      REAL(KIND=dp) :: epsilon = 0.0_dp ! tolerance for small grid (PME)
+      REAL(KIND=dp) :: eps_pol = 0.0_dp ! tolerance for convergence of induced dipoles
+      TYPE(mp_para_env_type), POINTER          :: para_env => NULL()
+      TYPE(section_vals_type), POINTER         :: poisson_section => NULL()
       ! interaction cutoff is required to make the electrostatic interaction
       ! continuous at a pair distance equal to rcut. this is ignored by the
       ! multipole code and is otherwise only active when SHIFT_CUTOFF is used.
-      REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: interaction_cutoffs
+      REAL(KIND=dp), DIMENSION(:, :, :), POINTER :: interaction_cutoffs => NULL()
       ! store current cell, used to rebuild lazily.
       REAL(KIND=dp), DIMENSION(3, 3)          :: cell_hmat = -1.0_dp
    END TYPE ewald_environment_type

src/ewalds_multipole_sr.fypp

@@ -8,15 +8,13 @@
 
    #:def ewalds_multipole_sr_macro(mode, damping=False, store_energy=False, store_forces=False)
       ! Compute the Short Range constribution according the task
-      IF (debug_this_module) THEN
-         f = HUGE(0.0_dp)
-         tij = HUGE(0.0_dp)
-         tij_a = HUGE(0.0_dp)
-         tij_ab = HUGE(0.0_dp)
-         tij_abc = HUGE(0.0_dp)
-         tij_abcd = HUGE(0.0_dp)
-         tij_abcde = HUGE(0.0_dp)
-      END IF
+      f = HUGE(0.0_dp)
+      tij = HUGE(0.0_dp)
+      tij_a = HUGE(0.0_dp)
+      tij_ab = HUGE(0.0_dp)
+      tij_abc = HUGE(0.0_dp)
+      tij_abcd = HUGE(0.0_dp)
+      tij_abcde = HUGE(0.0_dp)
       r = SQRT(rab2)
       irab2 = 1.0_dp/rab2
       ir = 1.0_dp/r

src/exclusion_types.F

@@ -19,9 +19,9 @@ MODULE exclusion_types
 !>      12.2010 created [Joost VandeVondele]
 ! **************************************************************************************************
    TYPE exclusion_type
-      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_vdw
-      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_ei
-      INTEGER, POINTER, DIMENSION(:)        :: list_onfo
+      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_vdw => NULL()
+      INTEGER, POINTER, DIMENSION(:)        :: list_exclude_ei => NULL()
+      INTEGER, POINTER, DIMENSION(:)        :: list_onfo => NULL()
    END TYPE
 
    PUBLIC :: exclusion_type, &

src/exstates_types.F

@@ -38,11 +38,11 @@ MODULE exstates_types
 ! *****************************************************************************
 
    TYPE wfn_history_type
-      INTEGER                                            :: state
-      REAL(KIND=dp)                                      :: evalue
+      INTEGER                                            :: state = -1
+      REAL(KIND=dp)                                      :: evalue = 0.0_dp
       TYPE(cp_fm_type), POINTER, DIMENSION(:)            :: evect => NULL()
       TYPE(cp_fm_type), POINTER, DIMENSION(:)            :: cpmos => NULL()
-      REAL(KIND=dp)                                      :: xsval, gsval, gsmin
+      REAL(KIND=dp)                                      :: xsval = 0.0_dp, gsval = 0.0_dp, gsmin = 0.0_dp
    END TYPE wfn_history_type
 
 ! *****************************************************************************
@@ -52,11 +52,11 @@ MODULE exstates_types
 !> \author JGH
 ! *****************************************************************************
    TYPE excited_energy_type
-      INTEGER                                            :: state
-      REAL(KIND=dp)                                      :: evalue
-      INTEGER                                            :: xc_kernel_method
+      INTEGER                                            :: state = -1
+      REAL(KIND=dp)                                      :: evalue = 0.0_dp
+      INTEGER                                            :: xc_kernel_method = -1
       REAL(KIND=dp)                                      :: eps_delta_rho = 1.E-02_dp
-      INTEGER                                            :: diff_order
+      INTEGER                                            :: diff_order = -1
       LOGICAL                                            :: debug_forces = .FALSE.
       TYPE(cp_fm_type), POINTER, DIMENSION(:)            :: evect => NULL()
       TYPE(cp_fm_type), POINTER, DIMENSION(:)            :: cpmos => NULL()
@@ -68,13 +68,13 @@ MODULE exstates_types
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_px1_asymm => NULL()
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_px1_admm_asymm => NULL()
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: matrix_wx1 => NULL()
-      TYPE(pw_r3d_rs_type)                                      :: vh_rspace
-      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER               :: vxc_rspace => NULL()
-      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER               :: vtau_rspace => NULL()
-      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER               :: vadmm_rspace => NULL()
+      TYPE(pw_r3d_rs_type)                               :: vh_rspace = pw_r3d_rs_type()
+      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER        :: vxc_rspace => NULL()
+      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER        :: vtau_rspace => NULL()
+      TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER        :: vadmm_rspace => NULL()
       TYPE(local_rho_type), POINTER                      :: local_rho_set => NULL()
       TYPE(local_rho_type), POINTER                      :: local_rho_set_admm => NULL()
-      TYPE(wfn_history_type)                             :: wfn_history
+      TYPE(wfn_history_type)                             :: wfn_history = wfn_history_type()
    END TYPE excited_energy_type
 
 CONTAINS

src/farming_types.F

@@ -21,33 +21,33 @@ MODULE farming_types
 
 ! **************************************************************************************************
    TYPE job_type
-      CHARACTER(LEN=default_path_length) :: cwd ! the directory to go to
-      CHARACTER(LEN=default_path_length) :: input ! the input file to use
-      CHARACTER(LEN=default_path_length) :: output ! the output file to use
-      INTEGER                            :: ID ! the ID of this job
-      INTEGER, POINTER, DIMENSION(:)     :: dependencies ! the dependencies of this job
-      INTEGER                            :: status ! pending,running,finished
+      CHARACTER(LEN=default_path_length) :: cwd = "" ! the directory to go to
+      CHARACTER(LEN=default_path_length) :: input = "" ! the input file to use
+      CHARACTER(LEN=default_path_length) :: output = "" ! the output file to use
+      INTEGER                            :: ID = -1 ! the ID of this job
+      INTEGER, POINTER, DIMENSION(:)     :: dependencies => NULL() ! the dependencies of this job
+      INTEGER                            :: status = -1 ! pending,running,finished
    END TYPE job_type
 
 ! **************************************************************************************************
    TYPE farming_env_type
-      INTEGER :: group_size_wish
-      LOGICAL :: group_size_wish_set
-      INTEGER :: ngroup_wish
-      LOGICAL :: ngroup_wish_set
-      LOGICAL :: restart
-      LOGICAL :: CYCLE
-      LOGICAL :: captain_minion
-      INTEGER, DIMENSION(:), POINTER                              :: group_partition ! user preference for partitioning the cpus
-      CHARACTER(LEN=default_path_length)                          :: restart_file_name ! restart file for farming
-      CHARACTER(LEN=default_path_length)                          :: cwd ! directory we started from
-      INTEGER                                                     :: Njobs ! how many jobs to run
-      INTEGER                                                     :: restart_n ! where to start
-      INTEGER                                                     :: max_steps ! max number of steps,
+      INTEGER :: group_size_wish = -1
+      LOGICAL :: group_size_wish_set = .FALSE.
+      INTEGER :: ngroup_wish = -1
+      LOGICAL :: ngroup_wish_set = .FALSE.
+      LOGICAL :: restart = .FALSE.
+      LOGICAL :: CYCLE = .FALSE.
+      LOGICAL :: captain_minion = .FALSE.
+      INTEGER, DIMENSION(:), POINTER                              :: group_partition => NULL() ! user preference for partitioning the cpus
+      CHARACTER(LEN=default_path_length)                          :: restart_file_name = "" ! restart file for farming
+      CHARACTER(LEN=default_path_length)                          :: cwd = "" ! directory we started from
+      INTEGER                                                     :: Njobs = -1 ! how many jobs to run
+      INTEGER                                                     :: restart_n = -1 ! where to start
+      INTEGER                                                     :: max_steps = -1 ! max number of steps,
       ! results in max_steps*Ngroup jobs being run
-      INTEGER                                                     :: stride ! for creating minion groups.
-      TYPE(job_type), DIMENSION(:), POINTER                       :: job ! a list of jobs
-      REAL(KIND=dp) :: wait_time
+      INTEGER                                                     :: stride = -1 ! for creating minion groups.
+      TYPE(job_type), DIMENSION(:), POINTER                       :: job => NULL() ! a list of jobs
+      REAL(KIND=dp) :: wait_time = 0.0_dp
    END TYPE farming_env_type
 
 CONTAINS

src/fist_efield_types.F

@@ -25,9 +25,9 @@ MODULE fist_efield_types
    TYPE fist_efield_type
       LOGICAL                                :: apply_field = .FALSE.
       LOGICAL                                :: displacement = .FALSE.
-      REAL(KIND=dp)                          :: strength
-      REAL(KIND=dp), DIMENSION(3)            :: polarisation
-      REAL(KIND=dp), DIMENSION(3)            :: dfilter
+      REAL(KIND=dp)                          :: strength = 0.0_dp
+      REAL(KIND=dp), DIMENSION(3)            :: polarisation = 0.0_dp
+      REAL(KIND=dp), DIMENSION(3)            :: dfilter = 0.0_dp
    END TYPE fist_efield_type
 ! **************************************************************************************************
 

src/fist_energy_types.F

@@ -22,8 +22,9 @@ MODULE fist_energy_types
 
 ! **************************************************************************************************
    TYPE fist_energy_type
-      REAL(kind=dp) :: kin, pot, e_gspace, e_self, e_neut, e_bonded, e_induction
-      REAL(kind=dp) :: kin_shell, harm_shell
+      REAL(kind=dp) :: kin = 0.0_dp, pot = 0.0_dp, e_gspace = 0.0_dp, e_self = 0.0_dp, &
+                       e_neut = 0.0_dp, e_bonded = 0.0_dp, e_induction = 0.0_dp
+      REAL(kind=dp) :: kin_shell = 0.0_dp, harm_shell = 0.0_dp
    END TYPE fist_energy_type
 
 ! *** Public data types ***

src/fist_environment_types.F

@@ -70,19 +70,19 @@ MODULE fist_environment_types
 ! **************************************************************************************************
    TYPE fist_environment_type
       PRIVATE
-      LOGICAL                                      :: qmmm
-      LOGICAL                                      :: shell_model, shell_model_ad
-      TYPE(qmmm_env_mm_type), POINTER              :: qmmm_env
-      TYPE(cell_type), POINTER                     :: cell_ref
-      TYPE(ewald_environment_type), POINTER        :: ewald_env
-      TYPE(ewald_pw_type), POINTER                 :: ewald_pw
-      TYPE(fist_energy_type), POINTER              :: thermo
-      TYPE(mp_para_env_type), POINTER              :: para_env
-      TYPE(cp_subsys_type), POINTER                :: subsys
-      TYPE(fist_nonbond_env_type), POINTER         :: fist_nonbond_env
-      TYPE(section_vals_type), POINTER             :: input
-      TYPE(exclusion_type), DIMENSION(:), POINTER  :: exclusions
-      TYPE(fist_efield_type), POINTER              :: efield
+      LOGICAL                                      :: qmmm = .FALSE.
+      LOGICAL                                      :: shell_model = .FALSE., shell_model_ad = .FALSE.
+      TYPE(qmmm_env_mm_type), POINTER              :: qmmm_env => NULL()
+      TYPE(cell_type), POINTER                     :: cell_ref => NULL()
+      TYPE(ewald_environment_type), POINTER        :: ewald_env => NULL()
+      TYPE(ewald_pw_type), POINTER                 :: ewald_pw => NULL()
+      TYPE(fist_energy_type), POINTER              :: thermo => NULL()
+      TYPE(mp_para_env_type), POINTER              :: para_env => NULL()
+      TYPE(cp_subsys_type), POINTER                :: subsys => NULL()
+      TYPE(fist_nonbond_env_type), POINTER         :: fist_nonbond_env => NULL()
+      TYPE(section_vals_type), POINTER             :: input => NULL()
+      TYPE(exclusion_type), DIMENSION(:), POINTER  :: exclusions => NULL()
+      TYPE(fist_efield_type), POINTER              :: efield => NULL()
    END TYPE fist_environment_type
 
 ! *** Public data types ***

src/fist_force.F

@@ -79,16 +79,16 @@ MODULE fist_force
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_force'
 
    TYPE debug_variables_type
-      REAL(KIND=dp)                           :: pot_manybody, pot_bend, pot_torsion
-      REAL(KIND=dp)                           :: pot_nonbond, pot_g, pot_bond
-      REAL(KIND=dp)                           :: pot_imptors, pot_urey_bradley
-      REAL(KIND=dp)                           :: pot_opbend
-      REAL(KIND=dp), DIMENSION(:, :), POINTER :: f_nonbond, f_g, f_bond, f_bend, &
-                                                 f_torsion, f_imptors, f_ub, &
-                                                 f_opbend
-      REAL(KIND=dp), DIMENSION(3, 3)          :: pv_nonbond, pv_g, pv_bond, pv_ub, &
-                                                 pv_bend, pv_torsion, pv_imptors, &
-                                                 pv_opbend
+      REAL(KIND=dp)                           :: pot_manybody = 0.0_dp, pot_bend = 0.0_dp, pot_torsion = 0.0_dp
+      REAL(KIND=dp)                           :: pot_nonbond = 0.0_dp, pot_g = 0.0_dp, pot_bond = 0.0_dp
+      REAL(KIND=dp)                           :: pot_imptors = 0.0_dp, pot_urey_bradley = 0.0_dp
+      REAL(KIND=dp)                           :: pot_opbend = 0.0_dp
+      REAL(KIND=dp), DIMENSION(:, :), POINTER :: f_nonbond => NULL(), f_g => NULL(), f_bond => NULL(), f_bend => NULL(), &
+                                                 f_torsion => NULL(), f_imptors => NULL(), f_ub => NULL(), &
+                                                 f_opbend => NULL()
+      REAL(KIND=dp), DIMENSION(3, 3)          :: pv_nonbond = 0.0_dp, pv_g = 0.0_dp, pv_bond = 0.0_dp, pv_ub = 0.0_dp, &
+                                                 pv_bend = 0.0_dp, pv_torsion = 0.0_dp, pv_imptors = 0.0_dp, &
+                                                 pv_opbend = 0.0_dp
    END TYPE debug_variables_type
 
 CONTAINS

src/fist_neighbor_list_types.F

@@ -24,12 +24,12 @@ MODULE fist_neighbor_list_types
 
 ! **************************************************************************************************
    TYPE neighbor_kind_pairs_type
-      INTEGER, POINTER, DIMENSION(:, :)  :: list, ij_kind
-      INTEGER, POINTER, DIMENSION(:)    :: id_kind
-      INTEGER, POINTER, DIMENSION(:)    :: grp_kind_start, grp_kind_end
-      INTEGER                           :: cell_vector(3), npairs
-      INTEGER                           :: ngrp_kind
-      REAL(KIND=dp)                     :: rmax
+      INTEGER, POINTER, DIMENSION(:, :)  :: list => NULL(), ij_kind => NULL()
+      INTEGER, POINTER, DIMENSION(:)    :: id_kind => NULL()
+      INTEGER, POINTER, DIMENSION(:)    :: grp_kind_start => NULL(), grp_kind_end => NULL()
+      INTEGER                           :: cell_vector(3) = -1, npairs = -1
+      INTEGER                           :: ngrp_kind = -1
+      REAL(KIND=dp)                     :: rmax = 0.0_dp
       ! The *_scale arrays are scaling factors for the corresponding nonbonding
       ! interaction energies and forces for the pairs in 'list'. To keep the size
       ! of these arrays small, pairs whose interaction must be scaled are moved
@@ -38,16 +38,16 @@ MODULE fist_neighbor_list_types
       ! reallocate the *_scale arrays for every new scaled pair interaction.
       ! The field is_info is only used to switch between the regular nonbonded
       ! and the nonbonded14 splines for the van der waals interactions.
-      REAL(KIND=dp), POINTER, DIMENSION(:)    :: ei_scale
-      REAL(KIND=dp), POINTER, DIMENSION(:)    :: vdw_scale
-      LOGICAL, POINTER, DIMENSION(:)          :: is_onfo
-      INTEGER                                 :: nscale
+      REAL(KIND=dp), POINTER, DIMENSION(:)    :: ei_scale => NULL()
+      REAL(KIND=dp), POINTER, DIMENSION(:)    :: vdw_scale => NULL()
+      LOGICAL, POINTER, DIMENSION(:)          :: is_onfo => NULL()
+      INTEGER                                 :: nscale = -1
    END TYPE neighbor_kind_pairs_type
 
 ! **************************************************************************************************
    TYPE fist_neighbor_type
-      TYPE(neighbor_kind_pairs_type), DIMENSION(:), POINTER :: neighbor_kind_pairs
-      INTEGER                                               :: nlists
+      TYPE(neighbor_kind_pairs_type), DIMENSION(:), POINTER :: neighbor_kind_pairs => NULL()
+      INTEGER                                               :: nlists = -1
    END TYPE fist_neighbor_type
 
    PUBLIC :: neighbor_kind_pairs_type, &

src/fist_neighbor_lists.F

@@ -66,8 +66,8 @@ MODULE fist_neighbor_lists
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'fist_neighbor_lists'
 
    TYPE local_atoms_type
-      INTEGER, DIMENSION(:), POINTER                   :: list, &
-                                                          list_local_a_index
+      INTEGER, DIMENSION(:), POINTER                   :: list => NULL(), &
+                                                          list_local_a_index => NULL()
    END TYPE local_atoms_type
 
    ! Public subroutines