task_list: Reduce all integer members of task_list_type to 32 bit

cp2k · Jul 18, 2020 · 0ace6f3 · 0ace6f3
1 parent d6ab4f1
commit 0ace6f3
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Showing 13 changed files with 54 additions and 77 deletions.
diff --git a/src/grid/grid_api.F b/src/grid/grid_api.F
@@ -21,8 +21,7 @@ MODULE grid_api
         GRID_FUNC_DYDZ, GRID_FUNC_DZ, GRID_FUNC_DZDX, GRID_FUNC_DZDZ, &
         collocate_pgf_product_legacy => collocate_pgf_product
    USE grid_integrate,                  ONLY: integrate_pgf_product
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE realspace_grid_types,            ONLY: realspace_grid_type
 #include "../base/base_uses.f90"
 
@@ -110,7 +109,7 @@ SUBROUTINE collocate_pgf_product(la_max, zeta, la_min, &
       INTEGER, INTENT(IN)                                :: ga_gb_function
       REAL(KIND=dp), INTENT(IN)                          :: radius
       LOGICAL, OPTIONAL                                  :: use_subpatch
-      INTEGER(KIND=int_8), INTENT(IN), OPTIONAL          :: subpatch_pattern
+      INTEGER, INTENT(IN), OPTIONAL                      :: subpatch_pattern
 
       CHARACTER(len=*), PARAMETER :: routineN = 'collocate_pgf_product', &
          routineP = moduleN//':'//routineN
@@ -173,9 +172,7 @@ END SUBROUTINE grid_collocate_pgf_product_cpu
 
       my_subpatch_pattern = 0
       IF (PRESENT(subpatch_pattern)) THEN
-         ! TODO: why is subpatch_pattern int_8, shouldn't 4 bytes suffice?
-         CPASSERT(ABS(subpatch_pattern) <= 256)
-         my_subpatch_pattern = INT(subpatch_pattern)
+         my_subpatch_pattern = subpatch_pattern
       ENDIF
 
       IF (2.0_dp*radius < MAXVAL(ABS(rsgrid%desc%dh))) THEN

diff --git a/src/grid/grid_collocate.F b/src/grid/grid_collocate.F
@@ -17,8 +17,7 @@ MODULE grid_collocate
                                               prepare_diadib,&
                                               prepare_diiadiib,&
                                               prepare_dijadijb
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE mathconstants,                   ONLY: fac
    USE orbital_pointers,                ONLY: coset,&
                                               ncoset
@@ -106,7 +105,7 @@ SUBROUTINE collocate_pgf_product(la_max, zeta, la_min, &
       INTEGER, INTENT(IN)                                :: ga_gb_function
       REAL(KIND=dp), INTENT(IN)                          :: radius
       LOGICAL, OPTIONAL                                  :: use_subpatch
-      INTEGER(KIND=int_8), INTENT(IN), OPTIONAL          :: subpatch_pattern
+      INTEGER, INTENT(IN), OPTIONAL                      :: subpatch_pattern
 
       CHARACTER(len=*), PARAMETER :: routineN = 'collocate_pgf_product', &
          routineP = moduleN//':'//routineN
@@ -413,7 +412,7 @@ SUBROUTINE collocate_pgf_product_part2(la_max_local, zeta, la_min_local, &
       TYPE(cube_info_type), INTENT(IN)         :: cube_info
       REAL(KIND=dp), INTENT(IN)                :: radius
       LOGICAL, OPTIONAL                        :: use_subpatch
-      INTEGER(KIND=int_8), OPTIONAL, INTENT(IN):: subpatch_pattern
+      INTEGER, OPTIONAL, INTENT(IN)            :: subpatch_pattern
       INTEGER, INTENT(IN)                      :: lp, lmax
 
       CHARACTER(len=*), PARAMETER :: routineN = 'collocate_pgf_product_part2', &

diff --git a/src/grid/grid_integrate.F b/src/grid/grid_integrate.F
@@ -10,8 +10,7 @@ MODULE grid_integrate
                                               return_cube_nonortho
    USE d3_poly,                         ONLY: poly_d32cp2k
    USE gauss_colloc,                    ONLY: integrateGaussFull
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE mathconstants,                   ONLY: fac
    USE orbital_pointers,                ONLY: coset,&
                                               current_maxl,&
@@ -118,7 +117,7 @@ SUBROUTINE integrate_pgf_product(la_max, zeta, la_min, &
       REAL(KIND=dp), DIMENSION(3, 3), OPTIONAL  :: my_virial_a, my_virial_b
       REAL(KIND=dp), DIMENSION(:, :, :, :), OPTIONAL, POINTER  :: a_hdab
       LOGICAL, OPTIONAL                        :: use_subpatch
-      INTEGER(KIND=int_8), INTENT(IN), OPTIONAL :: subpatch_pattern
+      INTEGER, INTENT(IN), OPTIONAL            :: subpatch_pattern
 
       CHARACTER(len=*), PARAMETER :: routineN = 'integrate_pgf_product_rspace', &
                                      routineP = moduleN//':'//routineN

diff --git a/src/hirshfeld_methods.F b/src/hirshfeld_methods.F
@@ -33,8 +33,7 @@ MODULE hirshfeld_methods
                                               radius_vdw,&
                                               shape_function_density,&
                                               shape_function_gaussian
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE mathconstants,                   ONLY: pi
    USE message_passing,                 ONLY: mp_sum
    USE particle_types,                  ONLY: particle_type
@@ -417,8 +416,7 @@ SUBROUTINE calculate_hirshfeld_normalization(qs_env, hirshfeld_env)
 
       INTEGER                                            :: atom_a, handle, iatom, iex, ikind, &
                                                             ithread, j, natom, npme, nthread, &
-                                                            numexp
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+                                                            numexp, subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: atom_list, cores
       REAL(KIND=dp)                                      :: alpha, coef, eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra
@@ -621,7 +619,7 @@ SUBROUTINE hirshfeld_integration(qs_env, hirshfeld_env, rfun, fval, fderiv)
                                           rs_v, cell, pw_env%cube_info(1), hab, pab=pab, o1=0, o2=0, &
                                           radius=radius, calculate_forces=do_force, &
                                           force_a=force_a, force_b=force_b, use_virial=.FALSE., &
-                                          use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                          use_subpatch=.TRUE., subpatch_pattern=0)
                fval(atom_a) = fval(atom_a) + hab(1, 1)*dvol*coef
                IF (do_force) THEN
                   fderiv(:, atom_a) = fderiv(:, atom_a) + force_a(:)*dvol

diff --git a/src/mixed_cdft_methods.F b/src/mixed_cdft_methods.F
@@ -67,8 +67,7 @@ MODULE mixed_cdft_methods
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: default_path_length,&
-                                              dp,&
-                                              int_8
+                                              dp
    USE machine,                         ONLY: m_walltime
    USE mathlib,                         ONLY: diamat_all
    USE memory_utilities,                ONLY: reallocate
@@ -2608,7 +2607,7 @@ SUBROUTINE mixed_becke_constraint_init(force_env, mixed_cdft, calculate_forces,
                                                 rs_cavity, cell, mixed_cdft%pw_env%cube_info(1), &
                                                 radius=radius, ga_gb_function=GRID_FUNC_AB, &
                                                 use_subpatch=.TRUE., &
-                                                subpatch_pattern=0_int_8)
+                                                subpatch_pattern=0)
                   ENDIF
                END DO
             END DO

diff --git a/src/qmmm_image_charge.F b/src/qmmm_image_charge.F
@@ -36,8 +36,7 @@ MODULE qmmm_image_charge
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: default_path_length,&
-                                              dp,&
-                                              int_8
+                                              dp
    USE mathconstants,                   ONLY: pi
    USE memory_utilities,                ONLY: reallocate
    USE message_passing,                 ONLY: mp_bcast,&
@@ -434,7 +433,7 @@ SUBROUTINE integrate_potential_ga_rspace(potential, qmmm_env, qs_env, int_res, &
                                     0, 0.0_dp, 0, ra, (/0.0_dp, 0.0_dp, 0.0_dp/), &
                                     rs_v, cell, pw_env%cube_info(1), hab, o1=0, o2=0, &
                                     radius=radius, calculate_forces=.FALSE., &
-                                    use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                    use_subpatch=.TRUE., subpatch_pattern=0)
 
          int_res(iatom) = hab(1, 1)
 
@@ -561,7 +560,7 @@ SUBROUTINE integrate_potential_devga_rspace(potential, coeff, forces, qmmm_env,
                                     rs_v, cell, pw_env%cube_info(1), hab, pab, o1=0, o2=0, &
                                     radius=radius, calculate_forces=.TRUE., &
                                     force_a=force_a, force_b=force_b, use_subpatch=.TRUE., &
-                                    subpatch_pattern=0_int_8)
+                                    subpatch_pattern=0)
 
          force_a(:) = coeff(iatom)*force_a(:)
          forces(:, iatom) = force_a(:)

diff --git a/src/qs_cdft_methods.F b/src/qs_cdft_methods.F
@@ -39,8 +39,7 @@ MODULE qs_cdft_methods
                                               section_vals_type
    USE kahan_sum,                       ONLY: accurate_dot_product,&
                                               accurate_sum
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE message_passing,                 ONLY: mp_sum
    USE particle_types,                  ONLY: particle_type
    USE pw_env_types,                    ONLY: pw_env_get,&
@@ -1163,8 +1162,7 @@ SUBROUTINE hirshfeld_constraint_low(qs_env)
 
       INTEGER                                            :: atom_a, handle, i, iatom, iex, igroup, &
                                                             ikind, ithread, j, natom, npme, &
-                                                            nthread, numexp
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+                                                            nthread, numexp, subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: atom_list, cores
       LOGICAL, ALLOCATABLE, DIMENSION(:)                 :: compute_charge, is_constraint
       REAL(kind=dp)                                      :: alpha, coef, dvol, eps_rho_rspace, &

diff --git a/src/qs_cdft_utils.F b/src/qs_cdft_utils.F
@@ -45,8 +45,7 @@ MODULE qs_cdft_utils
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: default_path_length,&
-                                              dp,&
-                                              int_8
+                                              dp
    USE memory_utilities,                ONLY: reallocate
    USE outer_scf_control_types,         ONLY: outer_scf_read_parameters
    USE particle_list_types,             ONLY: particle_list_type
@@ -386,7 +385,7 @@ SUBROUTINE becke_constraint_init(qs_env)
                                                 (/0.0_dp, 0.0_dp, 0.0_dp/), 1.0_dp, &
                                                 pab, 0, 0, rs_cavity, cell, pw_env%cube_info(1), &
                                                 radius=radius, ga_gb_function=GRID_FUNC_AB, &
-                                                use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                                use_subpatch=.TRUE., subpatch_pattern=0)
                   ENDIF
                END DO
             END DO

diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F
@@ -63,8 +63,7 @@ MODULE qs_collocate_density
    USE input_constants,                 ONLY: &
         orb_dx2, orb_dxy, orb_dy2, orb_dyz, orb_dz2, orb_dzx, orb_px, orb_py, orb_pz, orb_s
    USE kinds,                           ONLY: default_string_length,&
-                                              dp,&
-                                              int_8
+                                              dp
    USE lgrid_types,                     ONLY: lgrid_allocate_grid,&
                                               lgrid_type
    USE lri_environment_types,           ONLY: lri_kind_type
@@ -158,8 +157,7 @@ SUBROUTINE calculate_rho_nlcc(rho_nlcc, qs_env)
 
       INTEGER                                            :: atom_a, handle, iatom, iexp_nlcc, ikind, &
                                                             ithread, j, n, natom, nc, nexp_nlcc, &
-                                                            ni, npme, nthread
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+                                                            ni, npme, nthread, subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: atom_list, cores, nct_nlcc
       LOGICAL                                            :: nlcc
       REAL(KIND=dp)                                      :: alpha, eps_rho_rspace, radius
@@ -342,8 +340,8 @@ SUBROUTINE calculate_ppl_grid(vppl, qs_env)
          routineP = moduleN//':'//routineN
 
       INTEGER                                            :: atom_a, handle, iatom, ikind, ithread, &
-                                                            j, lppl, n, natom, ni, npme, nthread
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+                                                            j, lppl, n, natom, ni, npme, nthread, &
+                                                            subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: atom_list, cores
       REAL(KIND=dp)                                      :: alpha, eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra
@@ -865,8 +863,8 @@ SUBROUTINE calculate_rho_core(rho_core, total_rho, qs_env, only_nopaw)
          routineP = moduleN//':'//routineN
 
       INTEGER                                            :: atom_a, handle, iatom, ikind, ithread, &
-                                                            j, natom, npme, nthread
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+                                                            j, natom, npme, nthread, &
+                                                            subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: atom_list, cores
       LOGICAL                                            :: my_only_nopaw, paw_atom
       REAL(KIND=dp)                                      :: alpha, eps_rho_rspace, radius
@@ -998,8 +996,8 @@ SUBROUTINE calculate_rho_single_gaussian(rho_gb, qs_env, iatom_in)
       CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_single_gaussian', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: atom_a, handle, iatom, npme
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+      INTEGER                                            :: atom_a, handle, iatom, npme, &
+                                                            subpatch_pattern
       REAL(KIND=dp)                                      :: eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: pab
@@ -1093,8 +1091,8 @@ SUBROUTINE calculate_rho_metal(rho_metal, coeff, total_rho_metal, qs_env)
       CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_metal', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: atom_a, handle, iatom, j, natom, npme
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+      INTEGER                                            :: atom_a, handle, iatom, j, natom, npme, &
+                                                            subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: cores
       REAL(KIND=dp)                                      :: eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra
@@ -1203,8 +1201,7 @@ SUBROUTINE calculate_rho_resp_single(rho_gb, qs_env, eta, iatom_in)
       CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_resp_single', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: handle, iatom, npme
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+      INTEGER                                            :: handle, iatom, npme, subpatch_pattern
       REAL(KIND=dp)                                      :: eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: pab
@@ -1301,8 +1298,7 @@ SUBROUTINE calculate_rho_resp_all(rho_resp, coeff, natom, eta, qs_env)
       CHARACTER(len=*), PARAMETER :: routineN = 'calculate_rho_resp_all', &
          routineP = moduleN//':'//routineN
 
-      INTEGER                                            :: handle, iatom, j, npme
-      INTEGER(KIND=int_8)                                :: subpatch_pattern
+      INTEGER                                            :: handle, iatom, j, npme, subpatch_pattern
       INTEGER, DIMENSION(:), POINTER                     :: cores
       REAL(KIND=dp)                                      :: eps_rho_rspace, radius
       REAL(KIND=dp), DIMENSION(3)                        :: ra

diff --git a/src/qs_integrate_potential_single.F b/src/qs_integrate_potential_single.F
@@ -44,8 +44,7 @@ MODULE qs_integrate_potential_single
    USE gaussian_gridlevels,             ONLY: gaussian_gridlevel,&
                                               gridlevel_info_type
    USE grid_api,                        ONLY: integrate_pgf_product
-   USE kinds,                           ONLY: dp,&
-                                              int_8
+   USE kinds,                           ONLY: dp
    USE lri_environment_types,           ONLY: lri_kind_type
    USE memory_utilities,                ONLY: reallocate
    USE message_passing,                 ONLY: mp_sum
@@ -256,7 +255,7 @@ SUBROUTINE integrate_ppl_rspace(rho_rspace, qs_env)
                                        radius=radius, &
                                        calculate_forces=.TRUE., force_a=force_a, &
                                        force_b=force_b, use_virial=use_virial, my_virial_a=my_virial_a, &
-                                       my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                       my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0)
 
             force(ikind)%gth_ppl(:, iatom) = &
                force(ikind)%gth_ppl(:, iatom) + force_a(:)*rho_rspace%pw%pw_grid%dvol
@@ -457,7 +456,7 @@ SUBROUTINE integrate_rho_nlcc(rho_rspace, qs_env)
                                           radius=radius, &
                                           calculate_forces=.TRUE., force_a=force_a, &
                                           force_b=force_b, use_virial=use_virial, my_virial_a=my_virial_a, &
-                                          my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                          my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0)
 
                force(ikind)%gth_nlcc(:, iatom) = &
                   force(ikind)%gth_nlcc(:, iatom) + force_a(:)*rho_rspace%pw%pw_grid%dvol
@@ -615,7 +614,7 @@ SUBROUTINE integrate_v_core_rspace(v_rspace, qs_env)
                                           radius=radius, &
                                           calculate_forces=.TRUE., force_a=force_a, &
                                           force_b=force_b, use_virial=use_virial, my_virial_a=my_virial_a, &
-                                          my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0_int_8)
+                                          my_virial_b=my_virial_b, use_subpatch=.TRUE., subpatch_pattern=0)
 
                IF (ASSOCIATED(force)) THEN
                   force(ikind)%rho_core(:, iatom) = force(ikind)%rho_core(:, iatom) + force_a(:)