grid: Store pair as multiple fields in task_type

cp2k · Feb 7, 2020 · cd7f38e · cd7f38e
1 parent a3a54d7
commit cd7f38e
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Showing 5 changed files with 346 additions and 316 deletions.
diff --git a/src/qs_collocate_density.F b/src/qs_collocate_density.F
@@ -115,8 +115,7 @@ MODULE qs_collocate_density
                                               rs_pw_transfer
    USE rs_pw_interface,                 ONLY: density_rs2pw,&
                                               density_rs2pw_basic
-   USE task_list_methods,               ONLY: int2pair,&
-                                              rs_distribute_matrix
+   USE task_list_methods,               ONLY: rs_distribute_matrix
    USE task_list_types,                 ONLY: task_list_type,&
                                               task_type
 
@@ -1438,12 +1437,12 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
          routineP = moduleN//':'//routineN
 
       CHARACTER(LEN=default_string_length)               :: my_basis_type
-      INTEGER :: bcol, brow, ga_gb_function, handle, iatom, iatom_old, igrid_level, &
-         igrid_level_dummy, ikind, ikind_old, img, img_old, ipair, ipgf, iset, iset_old, itask, &
-         ithread, jatom, jatom_old, jkind, jkind_old, jpgf, jset, jset_old, lb, lbr, lbw, &
-         lmax_global, maxco, maxpgf, maxset, maxsgf, maxsgf_set, my_der_type, my_idir, n, na1, &
-         na2, natoms, nb1, nb2, nblock, ncoa, ncob, nimages, nr, nrlevel, nseta, nsetb, ntasks, &
-         nthread, nw, nxy, nz, nzsize, sgfa, sgfb, ub
+      INTEGER :: bcol, brow, ga_gb_function, handle, iatom, iatom_old, igrid_level, ikind, &
+         ikind_old, img, img_old, ipair, ipgf, iset, iset_old, itask, ithread, jatom, jatom_old, &
+         jkind, jkind_old, jpgf, jset, jset_old, lb, lbr, lbw, lmax_global, maxco, maxpgf, maxset, &
+         maxsgf, maxsgf_set, my_der_type, my_idir, n, na1, na2, natoms, nb1, nb2, nblock, ncoa, &
+         ncob, nimages, nr, nrlevel, nseta, nsetb, ntasks, nthread, nw, nxy, nz, nzsize, sgfa, &
+         sgfb, ub
       INTEGER(kind=int_8), DIMENSION(:), POINTER         :: atom_pair_recv, atom_pair_send
       INTEGER, DIMENSION(:), POINTER                     :: la_max, la_min, lb_max, lb_min, mylmax, &
                                                             npgfa, npgfb, nsgfa, nsgfb
@@ -1691,7 +1690,7 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
 !$OMP          PRIVATE(nsetb,nsgfb,sphi_b,zetb,p_block,found), &
 !$OMP          PRIVATE(atom_pair_changed,ncoa,sgfa,ncob,sgfb,rab,rab2,ra,rb,zetp), &
 !$OMP          PRIVATE(na1,na2,nb1,nb2,scale,use_subpatch,rab_inv,ithread,lb,ub,n,nw), &
-!$OMP          PRIVATE(itask,nz,nxy,nzsize,nrlevel,nblock,lbw,lbr,nr,igrid_level_dummy)
+!$OMP          PRIVATE(itask,nz,nxy,nzsize,nrlevel,nblock,lbw,lbr,nr)
 
       ithread = 0
 !$    ithread = omp_get_thread_num()
@@ -1713,9 +1712,14 @@ SUBROUTINE calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho,
 !$OMP DO schedule(dynamic, MAX(1,task_list%npairs(igrid_level)/(nthread*50)))
          loop_pairs: DO ipair = 1, task_list%npairs(igrid_level)
          loop_tasks: DO itask = task_list%taskstart(ipair, igrid_level), task_list%taskstop(ipair, igrid_level)
-            !decode the atom pair and basis info (igrid_level_dummy equals do loop variable by construction).
-            CALL int2pair(tasks(itask)%pair, igrid_level_dummy, img, iatom, jatom, iset, jset, ipgf, jpgf, &
-                          nimages, natoms, maxset, maxpgf)
+            !decode the atom pair and basis info (grid_level equals do loop variable by construction).
+            img = tasks(itask)%image
+            iatom = tasks(itask)%iatom
+            jatom = tasks(itask)%jatom
+            iset = tasks(itask)%iset
+            jset = tasks(itask)%jset
+            ipgf = tasks(itask)%ipgf
+            jpgf = tasks(itask)%jpgf
             ikind = particle_set(iatom)%atomic_kind%kind_number
             jkind = particle_set(jatom)%atomic_kind%kind_number
 
@@ -2170,8 +2174,14 @@ SUBROUTINE calculate_drho_elec(matrix_p, matrix_p_kp, drho, drho_gspace, qs_env,
          loop_tasks: DO itask = 1, ntasks
 
             !decode the atom pair and basis info
-            CALL int2pair(tasks(itask)%pair, igrid_level, img, iatom, jatom, iset, jset, ipgf, jpgf, &
-                          nimages, natoms, maxset, maxpgf)
+            igrid_level = tasks(itask)%grid_level
+            img = tasks(itask)%image
+            iatom = tasks(itask)%iatom
+            jatom = tasks(itask)%jatom
+            iset = tasks(itask)%iset
+            jset = tasks(itask)%jset
+            ipgf = tasks(itask)%ipgf
+            jpgf = tasks(itask)%jpgf
 
             ikind = particle_set(iatom)%atomic_kind%kind_number
             jkind = particle_set(jatom)%atomic_kind%kind_number

diff --git a/src/qs_integrate_potential_product.F b/src/qs_integrate_potential_product.F
@@ -64,8 +64,7 @@ MODULE qs_integrate_potential_product
                                               rs_grid_release,&
                                               rs_grid_retain
    USE rs_pw_interface,                 ONLY: potential_pw2rs
-   USE task_list_methods,               ONLY: int2pair,&
-                                              rs_distribute_matrix
+   USE task_list_methods,               ONLY: rs_distribute_matrix
    USE task_list_types,                 ONLY: task_list_type,&
                                               task_type
    USE virial_types,                    ONLY: virial_type
@@ -516,9 +515,14 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
 !$OMP DO schedule (dynamic, MAX(1,task_list%npairs(igrid_level)/(nthread*50)))
          loop_pairs: DO ipair = 1, task_list%npairs(igrid_level)
          loop_tasks: DO itask = task_list%taskstart(ipair, igrid_level), task_list%taskstop(ipair, igrid_level)
-
-            CALL int2pair(tasks(itask)%pair, ilevel, img, iatom, jatom, iset, jset, ipgf, jpgf, &
-                          nimages, natom, maxset, maxpgf)
+            ilevel = tasks(itask)%grid_level
+            img = tasks(itask)%image
+            iatom = tasks(itask)%iatom
+            jatom = tasks(itask)%jatom
+            iset = tasks(itask)%iset
+            jset = tasks(itask)%jset
+            ipgf = tasks(itask)%ipgf
+            jpgf = tasks(itask)%jpgf
             CPASSERT(img == 1 .OR. do_kp)
 
             ! At the start of a block of tasks, get atom data (and kind data, if needed)
@@ -731,8 +735,14 @@ SUBROUTINE integrate_v_rspace_low(v_rspace, hmat, hmat_kp, pmat, pmat_kp, qs_env
             new_set_pair_coming = .FALSE.
             atom_pair_done = .FALSE.
             IF (itask < task_list%taskstop(ipair, igrid_level)) THEN
-               CALL int2pair(tasks(itask + 1)%pair, ilevel, img, iatom, jatom, iset_new, jset_new, ipgf_new, jpgf_new, &
-                             nimages, natom, maxset, maxpgf)
+               ilevel = tasks(itask + 1)%grid_level
+               img = tasks(itask + 1)%image
+               iatom = tasks(itask + 1)%iatom
+               jatom = tasks(itask + 1)%jatom
+               iset_new = tasks(itask + 1)%iset
+               jset_new = tasks(itask + 1)%jset
+               ipgf_new = tasks(itask + 1)%ipgf
+               jpgf_new = tasks(itask + 1)%jpgf
                IF (iset_new .NE. iset .OR. jset_new .NE. jset) THEN
                   new_set_pair_coming = .TRUE.
                ENDIF

diff --git a/src/qs_linres_current.F b/src/qs_linres_current.F
@@ -119,7 +119,6 @@ MODULE qs_linres_current
         rs_grid_retain, rs_grid_zero
    USE rs_pw_interface,                 ONLY: density_rs2pw
    USE task_list_methods,               ONLY: distribute_tasks,&
-                                              int2pair,&
                                               rs_distribute_matrix,&
                                               task_list_inner_loop
    USE task_list_types,                 ONLY: reallocate_tasks,&
@@ -870,7 +869,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
          CALL task_list_inner_loop(tasks, dist_ab, 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, maxpgf, maxset, natom, nimages, nseta, nsetb)
+                                   la_max, la_min, lb_max, lb_min, npgfa, npgfb, nseta, nsetb)
 
       END DO
       CALL neighbor_list_iterator_release(nl_iterator)
@@ -885,7 +884,7 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
       ENDIF
 
       ! sorts / redistributes the task list
-      CALL distribute_tasks(rs_descs, ntasks, natom, maxset, maxpgf, nimages, &
+      CALL distribute_tasks(rs_descs, ntasks, natom, nimages, &
                             tasks, dist_ab, atom_pair_send, atom_pair_recv, &
                             symmetric=.FALSE., reorder_rs_grid_ranks=.TRUE., &
                             skip_load_balance_distributed=.FALSE.)
@@ -976,9 +975,14 @@ SUBROUTINE calculate_jrho_resp(mat_d0, mat_jp, mat_jp_rii, mat_jp_riii, iB, idir
       ikind_old = -1; jkind_old = -1
 
       loop_tasks: DO itask = 1, ntasks
-
-         CALL int2pair(tasks(itask)%pair, igrid_level, cindex, iatom, jatom, iset, jset, ipgf, jpgf, &
-                       nimages, natom, maxset, maxpgf)
+         igrid_level = tasks(itask)%grid_level
+         cindex = tasks(itask)%image
+         iatom = tasks(itask)%iatom
+         jatom = tasks(itask)%jatom
+         iset = tasks(itask)%iset
+         jset = tasks(itask)%jset
+         ipgf = tasks(itask)%ipgf
+         jpgf = tasks(itask)%jpgf
 
          ! apparently generalised collocation not implemented correctly yet
          CPASSERT(tasks(itask)%dist_type .NE. 2)