Add more initializers (#2663)

This PR adds initializers to all types of the modules in the directories common, eri_mme, pw_env, subsys and introduces suitable simplifications the respective modules.

src/common/structure_factor_types.F

@@ -21,12 +21,12 @@ MODULE structure_factor_types
 
 ! **************************************************************************************************
    TYPE structure_factor_type
-      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: ex, ey, ez
-      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: shell_ex, shell_ey, shell_ez
-      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: core_ex, core_ey, core_ez
-      INTEGER, DIMENSION(:, :), POINTER :: centre, core_centre, shell_centre
-      REAL(KIND=dp), DIMENSION(:, :), POINTER :: delta, core_delta, shell_delta
-      INTEGER :: lb(3)
+      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: ex => NULL(), ey => NULL(), ez => NULL()
+      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: shell_ex => NULL(), shell_ey => NULL(), shell_ez => NULL()
+      COMPLEX(KIND=dp), DIMENSION(:, :), POINTER :: core_ex => NULL(), core_ey => NULL(), core_ez => NULL()
+      INTEGER, DIMENSION(:, :), POINTER :: centre => NULL(), core_centre => NULL(), shell_centre => NULL()
+      REAL(KIND=dp), DIMENSION(:, :), POINTER :: delta => NULL(), core_delta => NULL(), shell_delta => NULL()
+      INTEGER :: lb(3) = -1
    END TYPE structure_factor_type
 
 END MODULE structure_factor_types

src/common/timings_base_type.F

@@ -24,32 +24,32 @@ MODULE timings_base_type
    PRIVATE
 
    TYPE routine_stat_type
-      INTEGER       :: routine_id
-      CHARACTER(len=default_string_length) :: routineN
-      REAL(kind=dp) :: excl_walltime_accu
-      REAL(kind=dp) :: incl_walltime_accu
-      REAL(kind=dp) :: excl_energy_accu
-      REAL(kind=dp) :: incl_energy_accu
-      INTEGER       :: active_calls
-      INTEGER       :: total_calls
-      INTEGER       :: stackdepth_accu
-      LOGICAL       :: trace
+      INTEGER       :: routine_id = -1
+      CHARACTER(len=default_string_length) :: routineN = ""
+      REAL(kind=dp) :: excl_walltime_accu = 0.0_dp
+      REAL(kind=dp) :: incl_walltime_accu = 0.0_dp
+      REAL(kind=dp) :: excl_energy_accu = 0.0_dp
+      REAL(kind=dp) :: incl_energy_accu = 0.0_dp
+      INTEGER       :: active_calls = 0
+      INTEGER       :: total_calls = 0
+      INTEGER       :: stackdepth_accu = 0
+      LOGICAL       :: trace = .FALSE.
    END TYPE routine_stat_type
 
    TYPE call_stat_type
-      INTEGER       :: total_calls
-      REAL(kind=dp) :: incl_walltime_accu
-      REAL(kind=dp) :: incl_energy_accu
+      INTEGER       :: total_calls = 0
+      REAL(kind=dp) :: incl_walltime_accu = 0.0_dp
+      REAL(kind=dp) :: incl_energy_accu = 0.0_dp
    END TYPE call_stat_type
 
    TYPE callstack_entry_type
-      INTEGER       :: routine_id
-      REAL(kind=dp) :: walltime_start
-      REAL(kind=dp) :: energy_start
+      INTEGER       :: routine_id = -1
+      REAL(kind=dp) :: walltime_start = 0.0_dp
+      REAL(kind=dp) :: energy_start = 0.0_dp
    END TYPE callstack_entry_type
 
    TYPE routine_report_type
-      CHARACTER(LEN=default_string_length) :: routineN
+      CHARACTER(LEN=default_string_length) :: routineN = ""
       REAL(KIND=dp)                        :: max_icost = 0.0_dp
       REAL(KIND=dp)                        :: sum_icost = 0.0_dp
       REAL(KIND=dp)                        :: max_ecost = 0.0_dp

src/common/timings_types.F

@@ -24,15 +24,15 @@ MODULE timings_types
    PRIVATE
 
    TYPE timer_env_type
-      INTEGER                                          :: ref_count
-      TYPE(routine_map_type)                           :: routine_names
-      TYPE(list_routinestat_type)                      :: routine_stats
-      TYPE(list_callstackentry_type)                   :: callstack
-      TYPE(callgraph_type)                             :: callgraph
-      INTEGER                                          :: trace_max
-      INTEGER                                          :: trace_unit
-      CHARACTER(len=13)                                :: trace_str
-      LOGICAL                                          :: trace_all
+      INTEGER                                          :: ref_count = -1
+      TYPE(routine_map_type)                           :: routine_names = routine_map_type()
+      TYPE(list_routinestat_type)                      :: routine_stats = list_routinestat_type()
+      TYPE(list_callstackentry_type)                   :: callstack = list_callstackentry_type()
+      TYPE(callgraph_type)                             :: callgraph = callgraph_type()
+      INTEGER                                          :: trace_max = -1
+      INTEGER                                          :: trace_unit = -1
+      CHARACTER(len=13)                                :: trace_str = ""
+      LOGICAL                                          :: trace_all = .FALSE.
    END TYPE timer_env_type
 
    PUBLIC :: timer_env_type

src/cp2k_debug.F

@@ -56,10 +56,8 @@ MODULE cp2k_debug
    USE qs_environment_types,            ONLY: get_qs_env
    USE qs_kind_types,                   ONLY: qs_kind_type
    USE string_utilities,                ONLY: uppercase
-   USE virial_types,                    ONLY: cp_virial,&
-                                              virial_set,&
-                                              virial_type,&
-                                              zero_virial
+   USE virial_types,                    ONLY: virial_set,&
+                                              virial_type
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -204,17 +202,15 @@ SUBROUTINE cp2k_debug_energy_and_forces(force_env)
                                                 calc_stress_tensor=.TRUE.)
 
                ! Retrieve the analytical virial
-               CALL zero_virial(virial_analytical)
-               CALL cp_virial(virial, virial_analytical)
+               virial_analytical = virial
 
                ! Debug stress tensor (numerical vs analytical)
                CALL virial_set(virial, pv_numer=.TRUE.)
                CALL force_env_calc_num_pressure(force_env, dx=dx)
 
                ! Retrieve the numerical virial
                CALL cp_subsys_get(subsys, virial=virial)
-               CALL zero_virial(virial_numerical)
-               CALL cp_virial(virial, virial_numerical)
+               virial_numerical = virial
 
                ! Print results
                IF (iw > 0) THEN

src/cp_subsys_methods.F

@@ -63,8 +63,7 @@ MODULE cp_subsys_methods
                                               init_topology,&
                                               topology_parameters_type
    USE topology_util,                   ONLY: check_subsys_element
-   USE virial_types,                    ONLY: virial_set,&
-                                              zero_virial
+   USE virial_types,                    ONLY: virial_set
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -200,7 +199,6 @@ SUBROUTINE cp_subsys_create(subsys, para_env, &
       END SELECT
 
       ALLOCATE (subsys%virial)
-      CALL zero_virial(subsys%virial)
       CALL virial_set(virial=subsys%virial, &
                       pv_availability=pv_availability, &
                       pv_numer=pv_numerical, &
@@ -393,7 +391,6 @@ SUBROUTINE create_small_subsys(small_subsys, big_subsys, small_cell, &
       CALL molecule_kind_list_release(mol_kinds)
 
       ALLOCATE (small_subsys%virial)
-      CALL zero_virial(small_subsys%virial)
       CALL atprop_create(small_subsys%atprop)
       CALL cp_result_create(small_subsys%results)
    END SUBROUTINE create_small_subsys

src/energy_corrections.F

@@ -179,10 +179,8 @@ MODULE energy_corrections
    USE virial_methods,                  ONLY: one_third_sum_diag,&
                                               write_stress_tensor,&
                                               write_stress_tensor_components
-   USE virial_types,                    ONLY: cp_virial,&
-                                              symmetrize_virial,&
-                                              virial_type,&
-                                              zero_virial
+   USE virial_types,                    ONLY: symmetrize_virial,&
+                                              virial_type
    USE voronoi_interface,               ONLY: entry_voronoi_or_bqb
 #include "./base/base_uses.f90"
 
@@ -1059,8 +1057,7 @@ SUBROUTINE ec_dc_build_ks_matrix_force(qs_env, ec_env)
          ! apply volume terms immediately
          BLOCK
             TYPE(virial_type) :: virdeb
-            CALL zero_virial(virdeb)
-            CALL cp_virial(virial, virdeb)
+            virdeb = virial
 
             CALL para_env%sum(virdeb%pv_overlap)
             CALL para_env%sum(virdeb%pv_ekinetic)
@@ -2164,8 +2161,7 @@ SUBROUTINE ec_build_ks_matrix_force(qs_env, ec_env)
          ! apply volume terms immediately
          BLOCK
             TYPE(virial_type) :: virdeb
-            CALL zero_virial(virdeb)
-            CALL cp_virial(virial, virdeb)
+            virdeb = virial
 
             CALL para_env%sum(virdeb%pv_overlap)
             CALL para_env%sum(virdeb%pv_ekinetic)

src/eri_mme/eri_mme_types.F

@@ -53,41 +53,41 @@ MODULE eri_mme_types
              eri_mme_set_potential
 
    TYPE minimax_grid
-      REAL(KIND=dp)                    :: cutoff
-      INTEGER                          :: n_minimax
+      REAL(KIND=dp)                    :: cutoff = 0.0_dp
+      INTEGER                          :: n_minimax = 0
       REAL(KIND=dp), POINTER, &
          DIMENSION(:)                  :: minimax_aw => NULL()
-      REAL(KIND=dp)                    :: error
+      REAL(KIND=dp)                    :: error = 0.0_dp
    END TYPE
 
    TYPE eri_mme_param
-      INTEGER                          :: n_minimax
-      REAL(KIND=dp), DIMENSION(3, 3)   :: hmat, h_inv
-      REAL(KIND=dp)                    :: vol
-      LOGICAL                          :: is_ortho
-      REAL(KIND=dp)                    :: cutoff
-      LOGICAL                          :: do_calib_cutoff
-      LOGICAL                          :: do_error_est
-      LOGICAL                          :: print_calib
-      REAL(KIND=dp)                    :: cutoff_min, cutoff_max, cutoff_delta, &
-                                          cutoff_eps
-      REAL(KIND=dp)                    :: err_mm, err_c
-      REAL(KIND=dp)                    :: mm_delta
-      REAL(KIND=dp)                    :: G_min, R_min
-      LOGICAL                          :: is_valid
-      LOGICAL                          :: debug
-      REAL(KIND=dp)                    :: debug_delta
-      INTEGER                          :: debug_nsum
-      REAL(KIND=dp)                    :: C_mm
-      INTEGER                          :: unit_nr
-      REAL(KIND=dp)                    :: sum_precision
-      INTEGER                          :: n_grids
+      INTEGER                          :: n_minimax = 0
+      REAL(KIND=dp), DIMENSION(3, 3)   :: hmat = 0.0_dp, h_inv = 0.0_dp
+      REAL(KIND=dp)                    :: vol = 0.0_dp
+      LOGICAL                          :: is_ortho = .FALSE.
+      REAL(KIND=dp)                    :: cutoff = 0.0_dp
+      LOGICAL                          :: do_calib_cutoff = .FALSE.
+      LOGICAL                          :: do_error_est = .FALSE.
+      LOGICAL                          :: print_calib = .FALSE.
+      REAL(KIND=dp)                    :: cutoff_min = 0.0_dp, cutoff_max = 0.0_dp, cutoff_delta = 0.0_dp, &
+                                          cutoff_eps = 0.0_dp
+      REAL(KIND=dp)                    :: err_mm = 0.0_dp, err_c = 0.0_dp
+      REAL(KIND=dp)                    :: mm_delta = 0.0_dp
+      REAL(KIND=dp)                    :: G_min = 0.0_dp, R_min = 0.0_dp
+      LOGICAL                          :: is_valid = .FALSE.
+      LOGICAL                          :: debug = .FALSE.
+      REAL(KIND=dp)                    :: debug_delta = 0.0_dp
+      INTEGER                          :: debug_nsum = 0
+      REAL(KIND=dp)                    :: C_mm = 0.0_dp
+      INTEGER                          :: unit_nr = -1
+      REAL(KIND=dp)                    :: sum_precision = 0.0_dp
+      INTEGER                          :: n_grids = 0
       TYPE(minimax_grid), DIMENSION(:), &
          ALLOCATABLE                   :: minimax_grid
-      REAL(KIND=dp)                    :: zet_max, zet_min
-      INTEGER                          :: l_mm, l_max_zet
-      INTEGER                          :: potential
-      REAL(KIND=dp)                    :: pot_par
+      REAL(KIND=dp)                    :: zet_max = 0.0_dp, zet_min = 0.0_dp
+      INTEGER                          :: l_mm = -1, l_max_zet = -1
+      INTEGER                          :: potential = 0
+      REAL(KIND=dp)                    :: pot_par = 0.0_dp
    END TYPE eri_mme_param
 
 CONTAINS

src/force_env_methods.F

@@ -154,8 +154,7 @@ MODULE force_env_methods
    USE string_utilities,                ONLY: compress
    USE virial_methods,                  ONLY: write_stress_tensor,&
                                               write_stress_tensor_components
-   USE virial_types,                    ONLY: cp_virial,&
-                                              symmetrize_virial,&
+   USE virial_types,                    ONLY: symmetrize_virial,&
                                               virial_p_type,&
                                               virial_type,&
                                               zero_virial
@@ -939,7 +938,6 @@ SUBROUTINE mixed_energy_forces(force_env, calculate_forces)
             NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
             NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
             ALLOCATE (virials(iforce_eval)%virial)
-            CALL zero_virial(virials(iforce_eval)%virial)
             CALL cp_result_create(results(iforce_eval)%results)
             IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
             ! From this point on the error is the sub_error
@@ -985,7 +983,7 @@ SUBROUTINE mixed_energy_forces(force_env, calculate_forces)
                                   virial=loc_virial, results=loc_results)
                energies(iforce_eval) = energy
                glob_natoms(iforce_eval) = natom
-               CALL cp_virial(loc_virial, virials(iforce_eval)%virial)
+               virials(iforce_eval)%virial = loc_virial
                CALL cp_result_copy(loc_results, results(iforce_eval)%results)
             END IF
             ! Deallocate map_index array
@@ -1246,7 +1244,6 @@ SUBROUTINE mixed_cdft_energy_forces(force_env, calculate_forces, particles, ener
          NULLIFY (subsystems(iforce_eval)%subsys, particles(iforce_eval)%list)
          NULLIFY (results(iforce_eval)%results, virials(iforce_eval)%virial)
          ALLOCATE (virials(iforce_eval)%virial)
-         CALL zero_virial(virials(iforce_eval)%virial)
          CALL cp_result_create(results(iforce_eval)%results)
          IF (.NOT. ASSOCIATED(force_env%sub_force_env(iforce_eval)%force_env)) CYCLE
          ! Get all available subsys
@@ -1307,7 +1304,7 @@ SUBROUTINE mixed_cdft_energy_forces(force_env, calculate_forces, particles, ener
                                virial=loc_virial, results=loc_results)
             energies(iforce_eval) = energy
             glob_natoms(iforce_eval) = natom
-            CALL cp_virial(loc_virial, virials(iforce_eval)%virial)
+            virials(iforce_eval)%virial = loc_virial
             CALL cp_result_copy(loc_results, results(iforce_eval)%results)
          END IF
          ! Deallocate map_index array

src/motion/averages_types.F

@@ -27,8 +27,7 @@ MODULE averages_types
    USE kinds,                           ONLY: default_string_length,&
                                               dp
    USE md_ener_types,                   ONLY: md_ener_type
-   USE virial_types,                    ONLY: virial_type,&
-                                              zero_virial
+   USE virial_types,                    ONLY: virial_type
 #include "../base/base_uses.f90"
 
    IMPLICIT NONE
@@ -120,7 +119,6 @@ SUBROUTINE create_averages(averages, averages_section, virial_avg, force_env)
          IF (PRESENT(virial_avg)) THEN
             IF (virial_avg) THEN
                ALLOCATE (averages%virial)
-               CALL zero_virial(averages%virial)
             END IF
          END IF
          CALL section_vals_val_get(averages_section, "AVERAGE_COLVAR", l_val=do_colvars)

src/motion/gopt_f77_methods.F

@@ -68,8 +68,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
    USE particle_list_types, ONLY: particle_list_type
    USE particle_methods, ONLY: write_structure_data
    USE virial_methods, ONLY: virial_update
-   USE virial_types, ONLY: cp_virial, &
-                           virial_type, zero_virial
+   USE virial_types, ONLY: virial_type
    USE cp_log_handling, ONLY: cp_add_default_logger, &
                               cp_rm_default_logger
    USE space_groups_types, ONLY: spgr_type
@@ -193,13 +192,12 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
          ! Compute the pressure tensor
          BLOCK
             TYPE(virial_type) :: virial_avg
-            CALL zero_virial(virial_avg)
             CALL force_env_calc_energy_force(gopt_env%force_env, &
                                              calc_force=PRESENT(gradient), &
                                              require_consistent_energy_force=gopt_env%require_consistent_energy_force)
             ! Possibly take the potential energy
             CALL force_env_get(gopt_env%force_env, potential_energy=potential_energy)
-            CALL cp_virial(virial, virial_avg)
+            virial_avg = virial
             CALL virial_update(virial_avg, subsys, para_env)
             IF (PRESENT(f)) THEN
                CALL force_env_get(gopt_env%force_env, potential_energy=f)
@@ -244,7 +242,6 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
          ! Compute the pressure tensor
          BLOCK
             TYPE(virial_type) :: virial_avg
-            CALL zero_virial(virial_avg)
             IF (my_final_evaluation) THEN
                CALL force_env_calc_energy_force(gopt_env%force_env, &
                                                 calc_force=PRESENT(gradient), &
@@ -266,7 +263,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
                   CALL cp_add_default_logger(new_logger)
                   CALL cp_geo_opt(gopt_env%force_env, gopt_env%globenv, eval_opt_geo=.FALSE.)
                   CALL force_env_get(gopt_env%force_env, potential_energy=potential_energy)
-                  CALL cp_virial(virial, virial_avg)
+                  virial_avg = virial
                CASE (default_cell_md_id)
                   work => section_vals_get_subs_vals(gopt_env%motion_section, "MD")
                   avgs_section => section_vals_get_subs_vals(work, "AVERAGES")
@@ -288,7 +285,7 @@ SUBROUTINE cp_eval_at(gopt_env, x, f, gradient, master, &
                   CALL qs_mol_dyn(gopt_env%force_env, gopt_env%globenv, averages, rm_restart_info=.FALSE.)
                   ! Retrieve the average of the stress tensor and the average of the potential energy
                   potential_energy = averages%avepot
-                  CALL cp_virial(averages%virial, virial_avg)
+                  virial_avg = averages%virial
                   CALL release_averages(averages)
                CASE DEFAULT
                   CPABORT("")