grid: Move dist_ab into task_type

src/qs_collocate_density.F

@@ -1451,8 +1451,8 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
          my_compute_grad, my_compute_tau, my_soft, use_subpatch
       REAL(KIND=dp)                                      :: eps_rho_rspace, rab2, scale, zetp
       REAL(KIND=dp), DIMENSION(3)                        :: ra, rab, rab_inv, rb
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: dist_ab, p_block, pab, sphi_a, sphi_b, &
-                                                            work, zeta, zetb
+      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: p_block, pab, sphi_a, sphi_b, work, &
+                                                            zeta, zetb
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: pabt, workt
       TYPE(cell_type), POINTER                           :: cell
       TYPE(cube_info_type), DIMENSION(:), POINTER        :: cube_info
@@ -1477,9 +1477,8 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
       do_kp = PRESENT(matrix_p_kp)
 
       NULLIFY (qs_kind, cell, dft_control, orb_basis_set, deltap, &
-               qs_kind_set, particle_set, rs_rho, pw_env, rs_descs, &
-               dist_ab, la_max, la_min, &
-               lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, p_block, &
+               qs_kind_set, particle_set, rs_rho, pw_env, rs_descs, la_max, &
+               la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, p_block, &
                sphi_a, sphi_b, zeta, zetb, first_sgfa, first_sgfb, tasks, pabt, &
                workt, lgrid, mylmax)
 
@@ -1610,7 +1609,6 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
       IF (my_soft) task_list => task_list_soft
       CPASSERT(ASSOCIATED(task_list))
       tasks => task_list%tasks
-      dist_ab => task_list%dist_ab
       atom_pair_send => task_list%atom_pair_send
       atom_pair_recv => task_list%atom_pair_recv
       ntasks = task_list%ntasks
@@ -1680,7 +1678,7 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
 
 !$OMP PARALLEL DEFAULT(NONE), &
 !$OMP          SHARED(ntasks,tasks,nimages,natoms,maxset,maxpgf,particle_set,pabt,workt), &
-!$OMP          SHARED(my_basis_type,my_soft,deltap,maxco,dist_ab,ncoset,nthread), &
+!$OMP          SHARED(my_basis_type,my_soft,deltap,maxco,ncoset,nthread), &
 !$OMP          SHARED(cell,cube_info,eps_rho_rspace,ga_gb_function, my_idir,map_consistent), &
 !$OMP          SHARED(rs_rho,lgrid,gridlevel_info,task_list,qs_kind_set,lmax_global), &
 !$OMP          PRIVATE(igrid_level,iatom,jatom,iset,jset,ipgf,jpgf,ikind,jkind,pab,work), &
@@ -1802,7 +1800,7 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
                jset_old = jset
             ENDIF
 
-            rab(:) = dist_ab(:, itask)
+            rab(:) = tasks(itask)%rab
             rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
             rb(:) = ra(:) + rab(:)
             zetp = zeta(ipgf, iset) + zetb(jpgf, jset)
@@ -1998,8 +1996,8 @@ SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env,
                                                             use_subpatch
       REAL(KIND=dp)                                      :: eps_rho_rspace, rab2, scale, zetp
       REAL(KIND=dp), DIMENSION(3)                        :: ra, rab, rab_inv, rb
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: dist_ab, p_block, pab, sphi_a, sphi_b, &
-                                                            work, zeta, zetb
+      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: p_block, pab, sphi_a, sphi_b, work, &
+                                                            zeta, zetb
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: pabt, workt
       TYPE(cell_type), POINTER                           :: cell
       TYPE(cube_info_type), DIMENSION(:), POINTER        :: cube_info
@@ -2026,7 +2024,7 @@ SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env,
 
       NULLIFY (qs_kind, cell, dft_control, orb_basis_set, deltap, &
                qs_kind_set, sab_orb, particle_set, rs_rho, pw_env, rs_descs, &
-               dist_ab, la_max, la_min, &
+               la_max, la_min, &
                lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, p_block, &
                sphi_a, sphi_b, zeta, zetb, first_sgfa, first_sgfb, tasks, pabt, &
                workt, mylmax)
@@ -2108,7 +2106,6 @@ SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env,
       IF (my_soft) task_list => task_list_soft
       CPASSERT(ASSOCIATED(task_list))
       tasks => task_list%tasks
-      dist_ab => task_list%dist_ab
       atom_pair_send => task_list%atom_pair_send
       atom_pair_recv => task_list%atom_pair_recv
       ntasks = task_list%ntasks
@@ -2275,7 +2272,7 @@ SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env,
 
             ENDIF
 
-            rab(:) = dist_ab(:, itask)
+            rab(:) = tasks(itask)%rab
             rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
             rb(:) = ra(:) + rab(:)
             zetp = zeta(ipgf, iset) + zetb(jpgf, jset)

src/qs_integrate_potential_product.F

@@ -215,9 +215,8 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
       REAL(KIND=dp), DIMENSION(3, 3)                     :: my_virial_a, my_virial_b, pv_thread
       REAL(KIND=dp), DIMENSION(3, natom)                 :: force_thread
       REAL(KIND=dp), DIMENSION(:), POINTER               :: set_radius_a, set_radius_b
-      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: dist_ab, h_block, hab, p_block, pab, &
-                                                            rpgfa, rpgfb, sphi_a, sphi_b, work, &
-                                                            zeta, zetb
+      REAL(KIND=dp), DIMENSION(:, :), POINTER            :: h_block, hab, p_block, pab, rpgfa, &
+                                                            rpgfb, sphi_a, sphi_b, work, zeta, zetb
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: habt, hadb, hdab, pabt, workt
       REAL(kind=dp), DIMENSION(:, :, :, :), POINTER      :: hadbt, hdabt
       TYPE(admm_type), POINTER                           :: admm_env
@@ -253,7 +252,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
          CPASSERT(PRESENT(hmat_kp))
       END IF
 
-      NULLIFY (pw_env, rs_descs, tasks, dist_ab, admm_env)
+      NULLIFY (pw_env, rs_descs, tasks, admm_env)
 
       debug_count = debug_count + 1
 
@@ -323,7 +322,6 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
 
       ! short cuts to task list variables
       tasks => task_list%tasks
-      dist_ab => task_list%dist_ab
       atom_pair_send => task_list%atom_pair_send
       atom_pair_recv => task_list%atom_pair_recv
 
@@ -464,7 +462,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
 !$OMP SHARED(workt,habt,hdabt,hadbt,pabt,tasks,particle_set,natom,maxset), &
 !$OMP SHARED(maxpgf,my_basis_type,my_gapw,dhmat,deltap,use_virial,admm_scal_fac), &
 !$OMP SHARED(pab_required,calculate_forces,ncoset,rs_v,cube_info,my_compute_tau), &
-!$OMP SHARED(map_consistent,eps_gvg_rspace,force,virial,cell,dist_ab), &
+!$OMP SHARED(map_consistent,eps_gvg_rspace,force,virial,cell), &
 !$OMP SHARED(gridlevel_info,task_list,block_touched,nthread,qs_kind_set), &
 !$OMP SHARED(nimages,do_kp), &
 !$OMP PRIVATE(ithread,work,hab,hdab,hadb,pab,iset_old,jset_old), &
@@ -647,9 +645,7 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
 
             ENDIF
 
-            rab(1) = dist_ab(1, itask)
-            rab(2) = dist_ab(2, itask)
-            rab(3) = dist_ab(3, itask)
+            rab = tasks(itask)%rab
             rab2 = DOT_PRODUCT(rab, rab)
             rb(1) = ra(1) + rab(1)
             rb(2) = ra(2) + rab(2)

src/qs_linres_current.F

@@ -602,9 +602,9 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
                                                             scale, scale2, zetp
       REAL(KIND=dp), DIMENSION(3)                        :: ra, rab, rb
       REAL(KIND=dp), DIMENSION(:), POINTER               :: set_radius_a, set_radius_b
-      REAL(KIND=dp), DIMENSION(:, :), POINTER :: dist_ab, jp_block_a, jp_block_b, jp_block_c, &
-         jp_block_d, jpab_a, jpab_b, jpab_c, jpab_d, jpblock_a, jpblock_b, jpblock_c, jpblock_d, &
-         rpgfa, rpgfb, sphi_a, sphi_b, work, zeta, zetb
+      REAL(KIND=dp), DIMENSION(:, :), POINTER :: jp_block_a, jp_block_b, jp_block_c, jp_block_d, &
+         jpab_a, jpab_b, jpab_c, jpab_d, jpblock_a, jpblock_b, jpblock_c, jpblock_d, rpgfa, rpgfb, &
+         sphi_a, sphi_b, work, zeta, zetb
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: jpabt_a, jpabt_b, jpabt_c, jpabt_d, workt
       TYPE(cell_type), POINTER                           :: cell
       TYPE(cp_para_env_type), POINTER                    :: para_env
@@ -633,9 +633,9 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
 
       NULLIFY (qs_kind, cell, dft_control, orb_basis_set, rs_rho, &
                qs_kind_set, sab_orb, particle_set, rs_current, pw_env, &
-               rs_descs, para_env, dist_ab, set_radius_a, set_radius_b, la_max, &
+               rs_descs, para_env, set_radius_a, set_radius_b, la_max, &
                la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, rpgfa, rpgfb, &
-               sphi_a, sphi_b, zeta, zetb, first_sgfa, first_sgfb, dist_ab, &
+               sphi_a, sphi_b, zeta, zetb, first_sgfa, first_sgfb, &
                tasks, workt, mat_a, mat_b, mat_c, mat_d, rs_gauge, mylmax)
       NULLIFY (deltajp_a, deltajp_b, deltajp_c, deltajp_d)
       NULLIFY (jp_block_a, jp_block_b, jp_block_c, jp_block_d)
@@ -719,7 +719,6 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
       CALL reallocate(jpabt_d, 1, maxco, 1, maxco, 0, nthread - 1)
       CALL reallocate(workt, 1, maxco, 1, maxsgf_set, 0, nthread - 1)
       CALL reallocate_tasks(tasks, max_tasks)
-      CALL reallocate(dist_ab, 1, 3, 1, max_tasks)
 
       ntasks = 0
       curr_tasks = SIZE(tasks)
@@ -866,7 +865,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
             END IF
          END IF
 
-         CALL task_list_inner_loop(tasks, dist_ab, ntasks, curr_tasks, rs_descs, &
+         CALL task_list_inner_loop(tasks, ntasks, curr_tasks, rs_descs, &
                                    dft_control, cube_info, gridlevel_info, cindex, &
                                    iatom, jatom, rpgfa, rpgfb, zeta, zetb, kind_radius_b, set_radius_a, set_radius_b, ra, rab, &
                                    la_max, la_min, lb_max, lb_min, npgfa, npgfb, nseta, nsetb)
@@ -885,7 +884,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
 
       ! sorts / redistributes the task list
       CALL distribute_tasks(rs_descs, ntasks, natom, nimages, &
-                            tasks, dist_ab, atom_pair_send, atom_pair_recv, &
+                            tasks, atom_pair_send, atom_pair_recv, &
                             symmetric=.FALSE., reorder_rs_grid_ranks=.TRUE., &
                             skip_load_balance_distributed=.FALSE.)
 
@@ -1112,7 +1111,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
 
          ENDIF
 
-         rab(:) = dist_ab(:, itask)
+         rab(:) = tasks(itask)%rab
          rab2 = rab(1)*rab(1) + rab(2)*rab(2) + rab(3)*rab(3)
          rb(:) = ra(:) + rab(:)
          zetp = zeta(ipgf, iset) + zetb(jpgf, jset)
@@ -1223,7 +1222,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
       END IF
       DEALLOCATE (deltajp_a, deltajp_b, deltajp_c, deltajp_d)
 
-      DEALLOCATE (jpabt_a, jpabt_b, jpabt_c, jpabt_d, workt, tasks, dist_ab)
+      DEALLOCATE (jpabt_a, jpabt_b, jpabt_c, jpabt_d, workt, tasks)
 
       IF (distributed_rs_grids) THEN
          DEALLOCATE (atom_pair_send, atom_pair_recv)