PW: Bind functions to objects, remove reference counting from pw_pois…

…son_type (#3106)

src/cp_ddapc.F

@@ -41,9 +41,7 @@ MODULE cp_ddapc
                                               pw_scale,&
                                               pw_transfer,&
                                               pw_zero
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_type
+   USE pw_pool_types,                   ONLY: pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               REALDATA3D,&
                                               REALSPACE,&
@@ -139,13 +137,13 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       dft_control%qs_control%ddapc_explicit_potential = explicit_potential
       dft_control%qs_control%ddapc_restraint_is_spin = ddapc_restraint_is_spin
       IF (explicit_potential) THEN
-         CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_g, &
-                                use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
+         CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_g, &
+                                       use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
          CALL pw_zero(v_spin_ddapc_rest_g)
          NULLIFY (v_spin_ddapc_rest_r)
          ALLOCATE (v_spin_ddapc_rest_r)
-         CALL pw_pool_create_pw(auxbas_pw_pool, v_spin_ddapc_rest_r, &
-                                use_data=REALDATA3D, in_space=REALSPACE)
+         CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_r, &
+                                       use_data=REALDATA3D, in_space=REALSPACE)
       END IF
 
       IF (calculate_forces) CALL reset_ch_pulay(qs_env)
@@ -204,7 +202,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       END IF
 
       IF (explicit_potential) THEN
-         CALL pw_pool_give_back_pw(auxbas_pw_pool, v_spin_ddapc_rest_g)
+         CALL auxbas_pw_pool%give_back_pw(v_spin_ddapc_rest_g)
       END IF
       CALL timestop(handle)
 

src/cp_ddapc_types.F

@@ -33,8 +33,7 @@ MODULE cp_ddapc_types
    USE pw_grid_types,                   ONLY: pw_grid_type
    USE pw_grids,                        ONLY: pw_grid_release
    USE pw_poisson_types,                ONLY: pw_poisson_multipole
-   USE pw_pool_types,                   ONLY: pw_pool_give_back_pw,&
-                                              pw_pool_release,&
+   USE pw_pool_types,                   ONLY: pw_pool_release,&
                                               pw_pool_type
    USE pw_types,                        ONLY: pw_type
 #include "./base/base_uses.f90"
@@ -407,11 +406,11 @@ SUBROUTINE cp_ddapc_ewald_release(cp_ddapc_ewald)
 
       IF (ASSOCIATED(cp_ddapc_ewald)) THEN
          IF (ASSOCIATED(cp_ddapc_ewald%coeff_qm)) THEN
-            CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_qm, cp_ddapc_ewald%coeff_qm)
+            CALL cp_ddapc_ewald%pw_pool_qm%give_back_pw(cp_ddapc_ewald%coeff_qm)
             DEALLOCATE (cp_ddapc_ewald%coeff_qm)
          END IF
          IF (ASSOCIATED(cp_ddapc_ewald%coeff_mm)) THEN
-            CALL pw_pool_give_back_pw(cp_ddapc_ewald%pw_pool_mm, cp_ddapc_ewald%coeff_mm)
+            CALL cp_ddapc_ewald%pw_pool_mm%give_back_pw(cp_ddapc_ewald%coeff_mm)
             DEALLOCATE (cp_ddapc_ewald%coeff_mm)
          END IF
          IF (ASSOCIATED(cp_ddapc_ewald%pw_pool_qm)) THEN

src/cp_ddapc_util.F

@@ -46,9 +46,7 @@ MODULE cp_ddapc_util
    USE pw_methods,                      ONLY: pw_axpy,&
                                               pw_copy,&
                                               pw_transfer
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_type
+   USE pw_pool_types,                   ONLY: pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               RECIPROCALSPACE,&
                                               pw_type
@@ -136,8 +134,8 @@ SUBROUTINE cp_ddapc_init(qs_env)
             WRITE (iw, '(/,A)') " Initializing the DDAPC Environment"
          END IF
          CALL pw_env_get(pw_env=pw_env, auxbas_pw_pool=auxbas_pool)
-         CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
-                                use_data=COMPLEXDATA1D)
+         CALL auxbas_pool%create_pw(rho_tot_g, in_space=RECIPROCALSPACE, &
+                                    use_data=COMPLEXDATA1D)
          Vol = rho_tot_g%pw_grid%vol
          !
          ! Get Input Parameters
@@ -179,7 +177,7 @@ SUBROUTINE cp_ddapc_init(qs_env)
          CALL cp_print_key_finished_output(iw2, logger, density_fit_section, &
                                            "PROGRAM_RUN_INFO/CONDITION_NUMBER")
          DEALLOCATE (radii)
-         CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g)
+         CALL auxbas_pool%give_back_pw(rho_tot_g)
       END IF
       CALL timestop(handle)
    END SUBROUTINE cp_ddapc_init
@@ -277,8 +275,8 @@ RECURSIVE SUBROUTINE get_ddapc(qs_env, calc_force, density_fit_section, &
       END IF
       CALL pw_env_get(pw_env=pw_env, &
                       auxbas_pw_pool=auxbas_pool)
-      CALL pw_pool_create_pw(auxbas_pool, rho_tot_g, in_space=RECIPROCALSPACE, &
-                             use_data=COMPLEXDATA1D)
+      CALL auxbas_pool%create_pw(rho_tot_g, in_space=RECIPROCALSPACE, &
+                                 use_data=COMPLEXDATA1D)
       IF (PRESENT(ext_rho_tot_g)) THEN
          ! If provided use the input density in g-space
          CALL pw_transfer(ext_rho_tot_g, rho_tot_g)
@@ -516,7 +514,7 @@ RECURSIVE SUBROUTINE get_ddapc(qs_env, calc_force, density_fit_section, &
          CALL cp_print_key_finished_output(iw, logger, density_fit_section, &
                                            "PROGRAM_RUN_INFO")
       END IF
-      CALL pw_pool_give_back_pw(auxbas_pool, rho_tot_g)
+      CALL auxbas_pool%give_back_pw(rho_tot_g)
       CALL timestop(handle)
    END SUBROUTINE get_ddapc
 

src/dm_ls_scf_qs.F

@@ -41,9 +41,7 @@ MODULE dm_ls_scf_qs
    USE pw_env_types,                    ONLY: pw_env_get,&
                                               pw_env_type
    USE pw_methods,                      ONLY: pw_zero
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_p_type,&
+   USE pw_pool_types,                   ONLY: pw_pool_p_type,&
                                               pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               REALDATA3D,&
@@ -668,15 +666,13 @@ SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title,
       CALL pw_env_get(pw_env=pw_env, &
                       auxbas_pw_pool=auxbas_pw_pool, &
                       pw_pools=pw_pools)
-      CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
-                             pw=wf_r, &
-                             use_data=REALDATA3D, &
-                             in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(pw=wf_r, &
+                                    use_data=REALDATA3D, &
+                                    in_space=REALSPACE)
       CALL pw_zero(wf_r)
-      CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
-                             pw=wf_g, &
-                             use_data=COMPLEXDATA1D, &
-                             in_space=RECIPROCALSPACE)
+      CALL auxbas_pw_pool%create_pw(pw=wf_g, &
+                                    use_data=COMPLEXDATA1D, &
+                                    in_space=RECIPROCALSPACE)
       CALL pw_zero(wf_g)
       CALL calculate_rho_elec(matrix_p=matrix_p_qs, &
                               rho=wf_r, &
@@ -688,8 +684,8 @@ SUBROUTINE write_matrix_to_cube(qs_env, ls_scf_env, matrix_p_ls, unit_nr, title,
                          particles=particles, stride=stride)
 
       !free memory
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
+      CALL auxbas_pw_pool%give_back_pw(wf_r)
+      CALL auxbas_pw_pool%give_back_pw(wf_g)
       CALL dbcsr_release(matrix_p_qs)
 
       CALL timestop(handle)

src/ec_env_types.F

@@ -21,8 +21,7 @@ MODULE ec_env_types
    USE input_section_types,             ONLY: section_vals_release,&
                                               section_vals_type
    USE kinds,                           ONLY: dp
-   USE pw_types,                        ONLY: pw_release,&
-                                              pw_type
+   USE pw_types,                        ONLY: pw_type
    USE qs_dispersion_types,             ONLY: qs_dispersion_release,&
                                               qs_dispersion_type
    USE qs_force_types,                  ONLY: deallocate_qs_force,&
@@ -174,23 +173,23 @@ SUBROUTINE ec_env_release(ec_env)
          END IF
          ! potential
          IF (ASSOCIATED(ec_env%vh_rspace%pw_grid)) THEN
-            CALL pw_release(ec_env%vh_rspace)
+            CALL ec_env%vh_rspace%release()
          END IF
          IF (ASSOCIATED(ec_env%vxc_rspace)) THEN
             DO iab = 1, SIZE(ec_env%vxc_rspace)
-               CALL pw_release(ec_env%vxc_rspace(iab))
+               CALL ec_env%vxc_rspace(iab)%release()
             END DO
             DEALLOCATE (ec_env%vxc_rspace)
          END IF
          IF (ASSOCIATED(ec_env%vtau_rspace)) THEN
             DO iab = 1, SIZE(ec_env%vtau_rspace)
-               CALL pw_release(ec_env%vtau_rspace(iab))
+               CALL ec_env%vtau_rspace(iab)%release()
             END DO
             DEALLOCATE (ec_env%vtau_rspace)
          END IF
          IF (ASSOCIATED(ec_env%vadmm_rspace)) THEN
             DO iab = 1, SIZE(ec_env%vadmm_rspace)
-               CALL pw_release(ec_env%vadmm_rspace(iab))
+               CALL ec_env%vadmm_rspace(iab)%release()
             END DO
             DEALLOCATE (ec_env%vadmm_rspace)
          END IF

src/ec_orth_solver.F

@@ -50,9 +50,7 @@ MODULE ec_orth_solver
                                               pw_zero
    USE pw_poisson_methods,              ONLY: pw_poisson_solve
    USE pw_poisson_types,                ONLY: pw_poisson_type
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_p_type,&
+   USE pw_pool_types,                   ONLY: pw_pool_p_type,&
                                               pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               REALDATA3D,&
@@ -1182,18 +1180,15 @@ SUBROUTINE hessian_op2(qs_env, p_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, ep
                       poisson_env=poisson_env)
 
       ! Calculate the NSC Hartree potential
-      CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
-                             pw=v_hartree_gspace, &
-                             use_data=COMPLEXDATA1D, &
-                             in_space=RECIPROCALSPACE)
-      CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
-                             pw=rho_tot_gspace, &
-                             use_data=COMPLEXDATA1D, &
-                             in_space=RECIPROCALSPACE)
-      CALL pw_pool_create_pw(pool=auxbas_pw_pool, &
-                             pw=v_hartree_rspace, &
-                             use_data=REALDATA3D, &
-                             in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(pw=v_hartree_gspace, &
+                                    use_data=COMPLEXDATA1D, &
+                                    in_space=RECIPROCALSPACE)
+      CALL auxbas_pw_pool%create_pw(pw=rho_tot_gspace, &
+                                    use_data=COMPLEXDATA1D, &
+                                    in_space=RECIPROCALSPACE)
+      CALL auxbas_pw_pool%create_pw(pw=v_hartree_rspace, &
+                                    use_data=REALDATA3D, &
+                                    in_space=REALSPACE)
 
       ! XC-Kernel
       NULLIFY (v_xc, v_xc_tau, xc_section)
@@ -1322,16 +1317,16 @@ SUBROUTINE hessian_op2(qs_env, p_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, ep
       CALL commutator(matrix_G, matrix_p, matrix_Ax, eps_filter, .FALSE., 1.0_dp, 1.0_dp)
 
       ! release pw grids
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_gspace)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, v_hartree_rspace)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, rho_tot_gspace)
+      CALL auxbas_pw_pool%give_back_pw(v_hartree_gspace)
+      CALL auxbas_pw_pool%give_back_pw(v_hartree_rspace)
+      CALL auxbas_pw_pool%give_back_pw(rho_tot_gspace)
       DO ispin = 1, nspins
-         CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin))
+         CALL auxbas_pw_pool%give_back_pw(v_xc(ispin))
       END DO
       DEALLOCATE (v_xc)
       IF (ASSOCIATED(v_xc_tau)) THEN
          DO ispin = 1, nspins
-            CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc_tau(ispin))
+            CALL auxbas_pw_pool%give_back_pw(v_xc_tau(ispin))
          END DO
          DEALLOCATE (v_xc_tau)
       END IF

src/ed_analysis.F

@@ -58,9 +58,7 @@ MODULE ed_analysis
                                               pw_env_type
    USE pw_methods,                      ONLY: pw_axpy,&
                                               pw_scale
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_type
+   USE pw_pool_types,                   ONLY: pw_pool_type
    USE pw_types,                        ONLY: REALDATA3D,&
                                               REALSPACE,&
                                               pw_type
@@ -693,18 +691,18 @@ SUBROUTINE vhxc_correction(qs_env, vhxc_mat, exc_mat, atecc, ate1xc, ate1h)
       needs = xc_functionals_get_needs(xc_fun_section, (nspins == 2), .TRUE.)
 
       CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
-      CALL pw_pool_create_pw(auxbas_pw_pool, xc_den, &
-                             use_data=REALDATA3D, in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(xc_den, &
+                                    use_data=REALDATA3D, in_space=REALSPACE)
       ALLOCATE (vxc(nspins))
       DO ispin = 1, nspins
-         CALL pw_pool_create_pw(auxbas_pw_pool, vxc(ispin), &
-                                use_data=REALDATA3D, in_space=REALSPACE)
+         CALL auxbas_pw_pool%create_pw(vxc(ispin), &
+                                       use_data=REALDATA3D, in_space=REALSPACE)
       END DO
       IF (needs%tau .OR. needs%tau_spin) THEN
          ALLOCATE (vtau(nspins))
          DO ispin = 1, nspins
-            CALL pw_pool_create_pw(auxbas_pw_pool, vtau(ispin), &
-                                   use_data=REALDATA3D, in_space=REALSPACE)
+            CALL auxbas_pw_pool%create_pw(vtau(ispin), &
+                                          use_data=REALDATA3D, in_space=REALSPACE)
          END DO
       END IF
 
@@ -777,13 +775,13 @@ SUBROUTINE vhxc_correction(qs_env, vhxc_mat, exc_mat, atecc, ate1xc, ate1h)
          END IF
       END IF
 
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, xc_den)
+      CALL auxbas_pw_pool%give_back_pw(xc_den)
       DO ispin = 1, nspins
-         CALL pw_pool_give_back_pw(auxbas_pw_pool, vxc(ispin))
+         CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
       END DO
       IF (needs%tau .OR. needs%tau_spin) THEN
          DO ispin = 1, nspins
-            CALL pw_pool_give_back_pw(auxbas_pw_pool, vtau(ispin))
+            CALL auxbas_pw_pool%give_back_pw(vtau(ispin))
          END DO
       END IF
 

src/emd/rt_propagation_output.F

@@ -59,9 +59,7 @@ MODULE rt_propagation_output
    USE pw_env_types,                    ONLY: pw_env_get,&
                                               pw_env_type
    USE pw_methods,                      ONLY: pw_zero
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_type
+   USE pw_pool_types,                   ONLY: pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               REALDATA3D,&
                                               REALSPACE,&
@@ -724,8 +722,8 @@ SUBROUTINE rt_current(qs_env, P_im, dft_section, spin, nspin)
       END IF
       current_env%gauge = -1
       current_env%gauge_init = .FALSE.
-      CALL pw_pool_create_pw(auxbas_pw_pool, rs, use_data=REALDATA3D, in_space=REALSPACE)
-      CALL pw_pool_create_pw(auxbas_pw_pool, gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
+      CALL auxbas_pw_pool%create_pw(rs, use_data=REALDATA3D, in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(gs, use_data=COMPLEXDATA1D, in_space=RECIPROCALSPACE)
 
       NULLIFY (stride)
       ALLOCATE (stride(3))
@@ -762,8 +760,8 @@ SUBROUTINE rt_current(qs_env, P_im, dft_section, spin, nspin)
 
       END DO
 
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, rs)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, gs)
+      CALL auxbas_pw_pool%give_back_pw(rs)
+      CALL auxbas_pw_pool%give_back_pw(gs)
 
       CALL dbcsr_deallocate_matrix(zero)
       CALL dbcsr_deallocate_matrix(tmp)

src/emd/rt_propagation_utils.F

@@ -61,9 +61,7 @@ MODULE rt_propagation_utils
                                               pw_env_type
    USE pw_methods,                      ONLY: pw_multiply,&
                                               pw_zero
-   USE pw_pool_types,                   ONLY: pw_pool_create_pw,&
-                                              pw_pool_give_back_pw,&
-                                              pw_pool_p_type,&
+   USE pw_pool_types,                   ONLY: pw_pool_p_type,&
                                               pw_pool_type
    USE pw_types,                        ONLY: COMPLEXDATA1D,&
                                               REALDATA3D,&
@@ -793,15 +791,15 @@ SUBROUTINE write_rtp_mo_cubes(qs_env, rtp)
       ! Setup the grids needed to compute a wavefunction given a vector
       CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool, &
                       pw_pools=pw_pools)
-      CALL pw_pool_create_pw(auxbas_pw_pool, wf_r, &
-                             use_data=REALDATA3D, &
-                             in_space=REALSPACE)
-      CALL pw_pool_create_pw(auxbas_pw_pool, wf_g, &
-                             use_data=COMPLEXDATA1D, &
-                             in_space=RECIPROCALSPACE)
-      CALL pw_pool_create_pw(auxbas_pw_pool, density_r, &
-                             use_data=REALDATA3D, &
-                             in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(wf_r, &
+                                    use_data=REALDATA3D, &
+                                    in_space=REALSPACE)
+      CALL auxbas_pw_pool%create_pw(wf_g, &
+                                    use_data=COMPLEXDATA1D, &
+                                    in_space=RECIPROCALSPACE)
+      CALL auxbas_pw_pool%create_pw(density_r, &
+                                    use_data=REALDATA3D, &
+                                    in_space=REALSPACE)
       CALL get_rtp(rtp=rtp, mos_new=mos_new)
 
       DO ispin = 1, nspins
@@ -874,9 +872,9 @@ SUBROUTINE write_rtp_mo_cubes(qs_env, rtp)
       END DO
 
       ! Deallocate grids needed to compute wavefunctions
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_r)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, wf_g)
-      CALL pw_pool_give_back_pw(auxbas_pw_pool, density_r)
+      CALL auxbas_pw_pool%give_back_pw(wf_r)
+      CALL auxbas_pw_pool%give_back_pw(wf_g)
+      CALL auxbas_pw_pool%give_back_pw(density_r)
 
       CALL timestop(handle)