Merge pw_grid_create and pw_grid_setup

src/cp_ddapc_types.F

@@ -306,7 +306,7 @@ SUBROUTINE cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, &
             CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_qm, pw_pool=cp_ddapc_ewald%pw_pool_qm, &
                                     coeff=cp_ddapc_ewald%coeff_qm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
                                     param_section=multipole_section, tag="ddapc", &
-                                    para_env=para_env, print_section=grid_print_section)
+                                    print_section=grid_print_section)
             DEALLOCATE (LG)
             DEALLOCATE (gx)
             DEALLOCATE (gy)
@@ -320,7 +320,7 @@ SUBROUTINE cp_ddapc_ewald_create(cp_ddapc_ewald, qmmm_decoupl, qm_cell, &
                grid_print_section => section_vals_get_subs_vals(force_env_section, "PRINT%GRID_INFORMATION")
                CALL Setup_Ewald_Spline(pw_grid=cp_ddapc_ewald%pw_grid_mm, pw_pool=cp_ddapc_ewald%pw_pool_mm, &
                                        coeff=cp_ddapc_ewald%coeff_mm, LG=LG, gx=gx, gy=gy, gz=gz, hmat=hmat, npts=npts, &
-                                       param_section=multipole_section, tag="ddapc", para_env=para_env, &
+                                       param_section=multipole_section, tag="ddapc", &
                                        print_section=grid_print_section)
                DEALLOCATE (LG)
                DEALLOCATE (gx)

src/ewald_pw_types.F

@@ -32,8 +32,7 @@ MODULE ewald_pw_types
    USE pw_grid_types,                   ONLY: HALFSPACE,&
                                               pw_grid_type
    USE pw_grids,                        ONLY: pw_grid_create,&
-                                              pw_grid_release,&
-                                              pw_grid_setup
+                                              pw_grid_release
    USE pw_poisson_methods,              ONLY: pw_poisson_set
    USE pw_poisson_read_input,           ONLY: pw_poisson_read_parameters
    USE pw_poisson_types,                ONLY: do_ewald_ewald,&
@@ -173,15 +172,14 @@ SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
          ! set up Classic EWALD sum
          logger => cp_get_default_logger()
          output_unit = cp_print_key_unit_nr(logger, print_section, "", extension=".Log")
-         CALL pw_grid_create(pw_big_grid, mp_comm_self)
 
          IF (ANY(gmax == 2*(gmax/2))) THEN
             CPABORT("gmax has to be odd.")
          END IF
          bo(1, :) = -gmax/2
          bo(2, :) = +gmax/2
-         CALL pw_grid_setup(cell_ref%hmat, pw_big_grid, grid_span=HALFSPACE, bounds=bo, spherical=.TRUE., &
-                            fft_usage=.FALSE., iounit=output_unit)
+         CALL pw_grid_create(pw_big_grid, mp_comm_self, cell_ref%hmat, grid_span=HALFSPACE, bounds=bo, spherical=.TRUE., &
+                             fft_usage=.FALSE., iounit=output_unit)
          NULLIFY (pw_pool)
          CALL pw_pool_create(pw_pool, pw_grid=pw_big_grid)
          ewald_pw%pw_big_pool => pw_pool
@@ -196,8 +194,6 @@ SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
             ALLOCATE (ewald_pw%poisson_env)
             CALL ewald_pw%poisson_env%create()
          END IF
-         CALL pw_grid_create(pw_small_grid, mp_comm_self)
-         CALL pw_grid_create(pw_big_grid, para_env)
          IF (ns_max == 2*(ns_max/2)) THEN
             CPABORT("ns_max has to be odd.")
          END IF
@@ -208,7 +204,7 @@ SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
          cutoff_radius = exp_radius(0, 2.0_dp*alphasq, epsilon, norm)
 
          CALL dg_pme_grid_setup(cell_ref%hmat, npts_s, cutoff_radius, &
-                                pw_small_grid, pw_big_grid, rs_dims=(/para_env%num_pe, 1/), &
+                                pw_small_grid, pw_big_grid, para_env, rs_dims=(/para_env%num_pe, 1/), &
                                 iounit=output_unit, fft_usage=.TRUE.)
          ! Write some useful info
          IF (output_unit > 0) THEN
@@ -260,10 +256,9 @@ SUBROUTINE ewald_pw_init(ewald_pw, ewald_env, cell, cell_ref, print_section)
             ALLOCATE (ewald_pw%poisson_env)
             CALL ewald_pw%poisson_env%create()
          END IF
-         CALL pw_grid_create(pw_big_grid, para_env)
          npts_s = gmax
-         CALL pw_grid_setup(cell_ref%hmat, pw_big_grid, grid_span=HALFSPACE, npts=npts_s, spherical=.TRUE., &
-                            rs_dims=(/para_env%num_pe, 1/), iounit=output_unit, fft_usage=.TRUE.)
+         CALL pw_grid_create(pw_big_grid, para_env, cell_ref%hmat, grid_span=HALFSPACE, npts=npts_s, spherical=.TRUE., &
+                             rs_dims=(/para_env%num_pe, 1/), iounit=output_unit, fft_usage=.TRUE.)
 
          ! pw pools initialized
          NULLIFY (pw_pool)

src/ewald_spline_util.F

@@ -24,11 +24,10 @@ MODULE ewald_spline_util
                                               section_vals_type,&
                                               section_vals_val_get
    USE kinds,                           ONLY: dp
-   USE message_passing,                 ONLY: mp_para_env_type
+   USE message_passing,                 ONLY: mp_comm_self
    USE pw_grid_types,                   ONLY: HALFSPACE,&
                                               pw_grid_type
-   USE pw_grids,                        ONLY: pw_grid_create,&
-                                              pw_grid_setup
+   USE pw_grids,                        ONLY: pw_grid_create
    USE pw_methods,                      ONLY: pw_zero
    USE pw_pool_types,                   ONLY: pw_pool_create,&
                                               pw_pool_type
@@ -63,13 +62,12 @@ MODULE ewald_spline_util
 !> \param param_section ...
 !> \param tag ...
 !> \param print_section ...
-!> \param para_env ...
 !> \par History
 !>      12.2005 created [tlaino]
 !> \author Teodoro Laino
 ! **************************************************************************************************
    SUBROUTINE Setup_Ewald_Spline(pw_grid, pw_pool, coeff, LG, gx, gy, gz, hmat, npts, &
-                                 param_section, tag, print_section, para_env)
+                                 param_section, tag, print_section)
       TYPE(pw_grid_type), POINTER                        :: pw_grid
       TYPE(pw_pool_type), POINTER                        :: pw_pool
       TYPE(pw_r3d_rs_type), POINTER                      :: coeff
@@ -79,7 +77,6 @@ SUBROUTINE Setup_Ewald_Spline(pw_grid, pw_pool, coeff, LG, gx, gy, gz, hmat, npt
       TYPE(section_vals_type), POINTER                   :: param_section
       CHARACTER(LEN=*), INTENT(IN)                       :: tag
       TYPE(section_vals_type), POINTER                   :: print_section
-      TYPE(mp_para_env_type), POINTER                    :: para_env
 
       INTEGER                                            :: bo(2, 3), iounit
       TYPE(cell_type), POINTER                           :: cell
@@ -96,13 +93,12 @@ SUBROUTINE Setup_Ewald_Spline(pw_grid, pw_pool, coeff, LG, gx, gy, gz, hmat, npt
       NULLIFY (cell)
 
       CALL cell_create(cell, hmat=hmat, periodic=(/1, 1, 1/))
-      CALL pw_grid_create(pw_grid, para_env, local=.TRUE.)
       logger => cp_get_default_logger()
       iounit = cp_print_key_unit_nr(logger, print_section, "", &
                                     extension=".Log")
       bo(1, 1:3) = 0
       bo(2, 1:3) = npts(1:3) - 1
-      CALL pw_grid_setup(cell%hmat, pw_grid, grid_span=HALFSPACE, bounds=bo, iounit=iounit)
+      CALL pw_grid_create(pw_grid, mp_comm_self, cell%hmat, grid_span=HALFSPACE, bounds=bo, iounit=iounit)
 
       CALL cp_print_key_finished_output(iounit, logger, print_section, &
                                         "")

src/library_tests.F

@@ -84,8 +84,7 @@ MODULE library_tests
                                               HALFSPACE,&
                                               pw_grid_type
    USE pw_grids,                        ONLY: pw_grid_create,&
-                                              pw_grid_release,&
-                                              pw_grid_setup
+                                              pw_grid_release
    USE pw_methods,                      ONLY: pw_transfer,&
                                               pw_zero
    USE pw_types,                        ONLY: pw_c1d_gs_type,&
@@ -735,8 +734,7 @@ SUBROUTINE rs_pw_transfer_test(para_env, iw, globenv, rs_pw_transfer_section)
       NULLIFY (grid)
       CALL section_vals_val_get(rs_pw_transfer_section, "GRID", i_vals=i_vals)
       np = i_vals
-      CALL pw_grid_create(grid, para_env)
-      CALL pw_grid_setup(box%hmat, grid, grid_span=FULLSPACE, npts=np, fft_usage=.TRUE., iounit=iw)
+      CALL pw_grid_create(grid, para_env, box%hmat, grid_span=FULLSPACE, npts=np, fft_usage=.TRUE., iounit=iw)
       no = grid%npts
 
       CALL ca%create(grid)
@@ -894,8 +892,6 @@ SUBROUTINE pw_fft_test(para_env, iw, globenv, pw_transfer_section)
 
             distribution_layout = layouts(:, i_layout)
 
-            CALL pw_grid_create(grid, para_env)
-
             CALL section_vals_val_get(pw_transfer_section, "PW_GRID", i_rep_section=i_rep, i_val=itmp)
 
             ! from cp_control_utils
@@ -927,9 +923,9 @@ SUBROUTINE pw_fft_test(para_env, iw, globenv, pw_transfer_section)
             END IF
 
             ! actual setup
-            CALL pw_grid_setup(box%hmat, grid, grid_span=grid_span, odd=odd, spherical=spherical, &
-                               blocked=blocked_id, npts=np, fft_usage=.TRUE., &
-                               rs_dims=distribution_layout, iounit=iw)
+            CALL pw_grid_create(grid, para_env, box%hmat, grid_span=grid_span, odd=odd, spherical=spherical, &
+                                blocked=blocked_id, npts=np, fft_usage=.TRUE., &
+                                rs_dims=distribution_layout, iounit=iw)
 
             IF (iw > 0) CALL m_flush(iw)
 

src/mixed_cdft_utils.F

@@ -91,8 +91,7 @@ MODULE mixed_cdft_utils
                                               pw_grid_type
    USE pw_grids,                        ONLY: do_pw_grid_blocked_false,&
                                               pw_grid_create,&
-                                              pw_grid_release,&
-                                              pw_grid_setup
+                                              pw_grid_release
    USE pw_pool_types,                   ONLY: pw_pool_create,&
                                               pw_pool_p_type,&
                                               pw_pool_type
@@ -688,7 +687,6 @@ SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_
       ! Init structures only needed when the CDFT states are treated in parallel
       IF (mixed_cdft%run_type == mixed_cdft_parallel) THEN
          ! Start building the mixed auxbas_pw_pool
-         CALL pw_grid_create(pw_grid, force_env%para_env)
          CALL pw_env_create(mixed_cdft%pw_env)
          ! Decide what kind of layout to use and setup the grid
          ! Processor mappings currently supported:
@@ -727,12 +725,12 @@ SUBROUTINE mixed_cdft_init_structures(force_env, force_env_qs, mixed_env, mixed_
             CALL get_qs_env(force_env_qs%qmmm_env%qs_env, &
                             cell=cell_mix)
          END IF
-         CALL pw_grid_setup(cell_mix%hmat, pw_grid, grid_span=settings%grid_span(1), &
-                            npts=settings%npts(:, 1), cutoff=settings%cutoff(1), &
-                            spherical=settings%is_spherical, odd=settings%is_odd, &
-                            fft_usage=.TRUE., ncommensurate=0, icommensurate=1, &
-                            blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, &
-                            iounit=iounit)
+         CALL pw_grid_create(pw_grid, force_env%para_env, cell_mix%hmat, grid_span=settings%grid_span(1), &
+                             npts=settings%npts(:, 1), cutoff=settings%cutoff(1), &
+                             spherical=settings%is_spherical, odd=settings%is_odd, &
+                             fft_usage=.TRUE., ncommensurate=0, icommensurate=1, &
+                             blocked=do_pw_grid_blocked_false, rs_dims=mixed_rs_dims, &
+                             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.

src/pw/dct.F

@@ -21,8 +21,7 @@ MODULE dct
                                               mp_request_type,&
                                               mp_waitall
    USE pw_grid_types,                   ONLY: pw_grid_type
-   USE pw_grids,                        ONLY: pw_grid_create,&
-                                              pw_grid_setup
+   USE pw_grids,                        ONLY: pw_grid_create
    USE pw_types,                        ONLY: pw_r3d_rs_type
 #include "../base/base_uses.f90"
 
@@ -214,7 +213,6 @@ SUBROUTINE setup_dct_pw_grids(pw_grid, cell_hmat, neumann_directions, dct_pw_gri
                               dests_shrink, srcs_shrink)
       CALL expansion_bounds(pw_grid, neumann_directions, srcs_expand, flipg_stat, &
                             bounds_shftd, bounds_local_shftd, recv_msgs_bnds, bounds_new, bounds_local_new)
-      CALL pw_grid_create(dct_pw_grid, pw_grid%para%rs_group, local=.FALSE.)
 
       hmat2 = 0.0_dp
       hmat2(1, 1) = scfac(1)*cell_hmat(1, 1)
@@ -230,11 +228,11 @@ SUBROUTINE setup_dct_pw_grids(pw_grid, cell_hmat, neumann_directions, dct_pw_gri
          blocked = 0
       END IF
 
-      CALL pw_grid_setup(hmat2, dct_pw_grid, &
-                         bounds=bounds_new, &
-                         rs_dims=pw_grid%para%rs_dims, &
-                         blocked=blocked, &
-                         bounds_local=bounds_local_new)
+      CALL pw_grid_create(dct_pw_grid, pw_grid%para%rs_group, hmat2, &
+                          bounds=bounds_new, &
+                          rs_dims=pw_grid%para%rs_dims, &
+                          blocked=blocked, &
+                          bounds_local=bounds_local_new)
 
       DEALLOCATE (flipg_stat, dests_expand, srcs_expand, dests_shrink, recv_msgs_bnds)