PW: Drop non-cartesian communicator in favor of the cartesian one

This step saves a communicator and ensures the use of correct information on the distribution.

src/cp_realspace_grid_cube.F

@@ -122,7 +122,7 @@ SUBROUTINE cp_cube_to_pw(grid, filename, scaling, silent)
       ! Parallel routine falls back to stream read in serial mode,
       ! but it has slight overhead compared to sequential read
       ! Therefore, we use sequential version in serial mode
-      IF (grid%pw_grid%para%group_size == 1) parallel_read = .FALSE.
+      IF (grid%pw_grid%para%group%num_pe == 1) parallel_read = .FALSE.
       ! Check if MPI I/O was disabled in GLOBAL section
       IF (.NOT. cp_mpi_io_get()) parallel_read = .FALSE.
 

src/ewald_spline_util.F

@@ -217,15 +217,15 @@ SUBROUTINE eval_pw_TabLR(grid, pw_pool, TabLR, Lg, gx, gy, gz, hmat_mm, &
 
       !NB use DGEMM to compute sum over kg for each i, j, k
       ! number of elements per node, round down
-      NLg_loc = SIZE(Lg)/grid%pw_grid%para%group_size
+      NLg_loc = SIZE(Lg)/grid%pw_grid%para%group%num_pe
       ! number of extra elements not yet accounted for
-      n_extra = MOD(SIZE(Lg), grid%pw_grid%para%group_size)
+      n_extra = MOD(SIZE(Lg), grid%pw_grid%para%group%num_pe)
       ! first n_extra nodes get NLg_loc+1, remaining get NLg_loc
-      IF (grid%pw_grid%para%my_pos < n_extra) THEN
-         Lg_loc_min = (NLg_loc + 1)*grid%pw_grid%para%my_pos + 1
+      IF (grid%pw_grid%para%group%mepos < n_extra) THEN
+         Lg_loc_min = (NLg_loc + 1)*grid%pw_grid%para%group%mepos + 1
          Lg_loc_max = Lg_loc_min + (NLg_loc + 1) - 1
       ELSE
-         Lg_loc_min = (NLg_loc + 1)*n_extra + NLg_loc*(grid%pw_grid%para%my_pos - n_extra) + 1
+         Lg_loc_min = (NLg_loc + 1)*n_extra + NLg_loc*(grid%pw_grid%para%group%mepos - n_extra) + 1
          Lg_loc_max = Lg_loc_min + NLg_loc - 1
       END IF
       ! shouldn't be necessary

src/maxwell_solver_interface.F

@@ -101,8 +101,8 @@ SUBROUTINE maxwell_solver(maxwell_control, v_ee, sim_step, sim_time, scaling_fac
       logger => cp_get_default_logger()
       iounit = cp_logger_get_default_io_unit(logger)
 
-      my_rank = v_ee%pw_grid%para%my_pos
-      num_pe = v_ee%pw_grid%para%group_size
+      my_rank = v_ee%pw_grid%para%group%mepos
+      num_pe = v_ee%pw_grid%para%group%num_pe
       gid = v_ee%pw_grid%para%group
       tag = 1
 

src/mixed_cdft_utils.F

@@ -223,7 +223,7 @@ SUBROUTINE mixed_cdft_parse_settings(force_env, mixed_env, mixed_cdft, &
             settings%cutoff(iforce_eval) = auxbas_pw_pool%pw_grid%cutoff
             settings%rel_cutoff(iforce_eval) = dft_control%qs_control%relative_cutoff
             IF (auxbas_pw_pool%pw_grid%spherical) settings%spherical(iforce_eval) = 1
-            settings%rs_dims(:, iforce_eval) = auxbas_pw_pool%pw_grid%para%rs_dims
+            settings%rs_dims(:, iforce_eval) = auxbas_pw_pool%pw_grid%para%group%num_pe_cart
             IF (auxbas_pw_pool%pw_grid%grid_span == HALFSPACE) settings%odd(iforce_eval) = 1
             ! Becke constraint atoms/coeffs
             IF (cdft_control%natoms .GT. SIZE(settings%atoms, 1)) &
@@ -733,11 +733,11 @@ SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_
                              iounit=iounit)
          ! Check if the layout was successfully created
          IF (mixed_cdft%is_special) THEN
-            IF (.NOT. pw_grid%para%rs_dims(2) /= 1) is_match = .FALSE.
+            IF (.NOT. pw_grid%para%group%num_pe_cart(2) /= 1) is_match = .FALSE.
          ELSE IF (mixed_cdft%is_pencil) THEN
-            IF (.NOT. pw_grid%para%rs_dims(1) == mixed_rs_dims(1)) is_match = .FALSE.
+            IF (.NOT. pw_grid%para%group%num_pe_cart(1) == mixed_rs_dims(1)) is_match = .FALSE.
          ELSE
-            IF (.NOT. pw_grid%para%rs_dims(2) == 1) is_match = .FALSE.
+            IF (.NOT. pw_grid%para%group%num_pe_cart(2) == 1) is_match = .FALSE.
          END IF
          IF (.NOT. is_match) &
             CALL cp_abort(__LOCATION__, &
@@ -856,16 +856,16 @@ SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_
             CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
             ! work out the pw grid points each proc holds in the two (identical) parallel proc groups
             ! note we only care about the x dir since we assume the y dir is not subdivided
-            ALLOCATE (bounds(0:auxbas_pw_pool%pw_grid%para%group_size - 1, 1:2))
-            DO i = 0, auxbas_pw_pool%pw_grid%para%group_size - 1
+            ALLOCATE (bounds(0:auxbas_pw_pool%pw_grid%para%group%num_pe - 1, 1:2))
+            DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
                bounds(i, 1:2) = auxbas_pw_pool%pw_grid%para%bo(1:2, 1, i, 1)
                bounds(i, 1:2) = bounds(i, 1:2) - auxbas_pw_pool%pw_grid%npts(1)/2 - 1
             END DO
             ! work out which procs to send my grid points
             ! first get the number of target procs per group
             ntargets = 0
             offset = -1
-            DO i = 0, auxbas_pw_pool%pw_grid%para%group_size - 1
+            DO i = 0, auxbas_pw_pool%pw_grid%para%group%num_pe - 1
                IF ((bounds(i, 1) .GE. bo_mixed(1, 1) .AND. bounds(i, 1) .LE. bo_mixed(2, 1)) .OR. &
                    (bounds(i, 2) .GE. bo_mixed(1, 1) .AND. bounds(i, 2) .LE. bo_mixed(2, 1))) THEN
                   ntargets = ntargets + 1
@@ -893,16 +893,16 @@ SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_
             ! finally determine which procs will send me grid points
             ! now we need info about y dir also
             DEALLOCATE (bounds)
-            ALLOCATE (bounds(0:pw_pools(1)%pool%pw_grid%para%group_size - 1, 1:4))
-            DO i = 0, pw_pools(1)%pool%pw_grid%para%group_size - 1
+            ALLOCATE (bounds(0:pw_pools(1)%pool%pw_grid%para%group%num_pe - 1, 1:4))
+            DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
                bounds(i, 1:2) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 1, i, 1)
                bounds(i, 3:4) = pw_pools(1)%pool%pw_grid%para%bo(1:2, 2, i, 1)
                bounds(i, 1:2) = bounds(i, 1:2) - pw_pools(1)%pool%pw_grid%npts(1)/2 - 1
                bounds(i, 3:4) = bounds(i, 3:4) - pw_pools(1)%pool%pw_grid%npts(2)/2 - 1
             END DO
             ntargets = 0
             offset = -1
-            DO i = 0, pw_pools(1)%pool%pw_grid%para%group_size - 1
+            DO i = 0, pw_pools(1)%pool%pw_grid%para%group%num_pe - 1
                IF ((bo(1, 1) .GE. bounds(i, 1) .AND. bo(1, 1) .LE. bounds(i, 2)) .OR. &
                    (bo(2, 1) .GE. bounds(i, 1) .AND. bo(2, 1) .LE. bounds(i, 2))) THEN
                   ntargets = ntargets + 1

src/pw/dct.F

@@ -228,9 +228,9 @@ SUBROUTINE setup_dct_pw_grids(pw_grid, cell_hmat, neumann_directions, dct_pw_gri
          blocked = 0
       END IF
 
-      CALL pw_grid_create(dct_pw_grid, pw_grid%para%rs_group, hmat2, &
+      CALL pw_grid_create(dct_pw_grid, pw_grid%para%group, hmat2, &
                           bounds=bounds_new, &
-                          rs_dims=pw_grid%para%rs_dims, &
+                          rs_dims=pw_grid%para%group%num_pe_cart, &
                           blocked=blocked, &
                           bounds_local=bounds_local_new)
 
@@ -320,12 +320,12 @@ SUBROUTINE set_dests_srcs_pid(pw_grid, neumann_directions, dests_expand, srcs_ex
 ! rs_dim1 = 3 -->  src_pos1 = [1  2  3]
 ! rs_dim2 = 4 -->  src_pos2 = [1  2   3  4]
 
-      rs_group = pw_grid%para%rs_group
-      rs_mpo = pw_grid%para%rs_mpo
-      group_size = pw_grid%para%group_size
-      rs_dims = pw_grid%para%rs_dims
+      rs_group = pw_grid%para%group
+      rs_mpo = pw_grid%para%group%mepos
+      group_size = pw_grid%para%group%num_pe
+      rs_dims = pw_grid%para%group%num_pe_cart
 
-      rs_pos = pw_grid%para%rs_pos
+      rs_pos = pw_grid%para%group%mepos_cart
       rs_dim1 = rs_dims(1); rs_dim2 = rs_dims(2)
 
 ! prepare srcs_coord
@@ -434,7 +434,7 @@ SUBROUTINE set_dests_srcs_pid(pw_grid, neumann_directions, dests_expand, srcs_ex
 
       DO k = 1, maxn_sendrecv
 ! convert srcs_coord to pid
-         CALL pw_grid%para%rs_group%rank_cart(ABS(srcs_coord(:, k)) - 1, srcs_expand(k))
+         CALL pw_grid%para%group%rank_cart(ABS(srcs_coord(:, k)) - 1, srcs_expand(k))
 ! find out the flipping status
          IF ((srcs_coord(1, k) .GT. 0) .AND. (srcs_coord(2, k) .GT. 0)) THEN
             flipg_stat(k) = NOT_FLIPPED
@@ -538,9 +538,9 @@ SUBROUTINE pw_expand(neumann_directions, recv_msgs_bnds, dests_expand, srcs_expa
       CALL timeset(routineN, handle)
 
       pw_grid => pw_in%pw_grid
-      rs_group = pw_grid%para%rs_group
-      rs_mpo = pw_grid%para%my_pos
-      group_size = pw_grid%para%group_size
+      rs_group = pw_grid%para%group
+      rs_mpo = pw_grid%para%group%mepos
+      group_size = pw_grid%para%group%num_pe
 
       bounds_local_new = pw_expanded%pw_grid%bounds_local
 
@@ -719,9 +719,9 @@ SUBROUTINE pw_shrink(neumann_directions, dests_shrink, srcs_shrink, bounds_local
       CALL timeset(routineN, handle)
 
       pw_grid_orig => pw_shrinked%pw_grid
-      rs_group = pw_grid_orig%para%rs_group
-      rs_mpo = pw_grid_orig%para%my_pos
-      group_size = pw_grid_orig%para%group_size
+      rs_group = pw_grid_orig%para%group
+      rs_mpo = pw_grid_orig%para%group%mepos
+      group_size = pw_grid_orig%para%group%num_pe
       bounds_local_xpnd = pw_in%pw_grid%bounds_local
       tag = 1
 
@@ -1054,9 +1054,9 @@ SUBROUTINE expansion_bounds(pw_grid, neumann_directions, srcs_expand, flipg_stat
 
       CALL timeset(routineN, handle)
 
-      rs_group = pw_grid%para%rs_group
-      rs_mpo = pw_grid%para%my_pos
-      group_size = pw_grid%para%group_size
+      rs_group = pw_grid%para%group
+      rs_mpo = pw_grid%para%group%mepos
+      group_size = pw_grid%para%group%num_pe
       bounds = pw_grid%bounds
       bounds_local = pw_grid%bounds_local