Remove REALDATA3D

src/admm_dm_methods.F

@@ -28,7 +28,7 @@ MODULE admm_dm_methods
    USE iterate_matrix,                  ONLY: invert_Hotelling
    USE kinds,                           ONLY: dp
    USE pw_types,                        ONLY: pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
    USE qs_collocate_density,            ONLY: calculate_rho_elec
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
@@ -239,7 +239,7 @@ SUBROUTINE update_rho_aux(qs_env)
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: rho_ao_aux
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
+      TYPE(pw_r3d_type), DIMENSION(:), POINTER           :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux
       TYPE(task_list_type), POINTER                      :: task_list_aux_fit

src/admm_methods.F

@@ -13,7 +13,7 @@
 !> \author Manuel Guidon
 ! **************************************************************************************************
 MODULE admm_methods
-   USE admm_types,                      ONLY: admm_gapw_type,&
+   USE admm_types,                      ONLY: admm_gapw_r3d_type,&
                                               admm_type,&
                                               get_admm_env
    USE atomic_kind_types,               ONLY: atomic_kind_type
@@ -91,7 +91,7 @@ MODULE admm_methods
    USE message_passing,                 ONLY: mp_para_env_type
    USE parallel_gemm_api,               ONLY: parallel_gemm
    USE pw_types,                        ONLY: pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
    USE qs_collocate_density,            ONLY: calculate_rho_elec
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
@@ -162,7 +162,7 @@ SUBROUTINE admm_mo_calc_rho_aux(qs_env)
       TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos, mos_aux_fit
       TYPE(mp_para_env_type), POINTER                    :: para_env
       TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
+      TYPE(pw_r3d_type), DIMENSION(:), POINTER           :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho, rho_aux_fit
       TYPE(task_list_type), POINTER                      :: task_list
@@ -323,7 +323,7 @@ SUBROUTINE admm_mo_calc_rho_aux_kp(qs_env)
       TYPE(neighbor_list_set_p_type), DIMENSION(:), &
          POINTER                                         :: sab_aux_fit, sab_kp
       TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g_aux
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r_aux
+      TYPE(pw_r3d_type), DIMENSION(:), POINTER           :: rho_r_aux
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux_fit, rho_orb
       TYPE(qs_scf_env_type), POINTER                     :: scf_env
@@ -2393,7 +2393,7 @@ SUBROUTINE calc_spin_dep_aux_exch_ener(qs_env, admm_env, ener_k_ispin, ener_x_is
       LOGICAL                                            :: gapw
       REAL(dp)                                           :: tmp
       REAL(KIND=dp), DIMENSION(:), POINTER               :: tot_rho_r
-      TYPE(admm_gapw_type), POINTER                      :: admm_gapw_env
+      TYPE(admm_gapw_r3d_type), POINTER                  :: admm_gapw_env
       TYPE(atomic_kind_type), DIMENSION(:), POINTER      :: atomic_kind_set
       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: rho_ao
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: matrix_ks_aux_fit_hfx, rho_ao_aux, &
@@ -2402,7 +2402,7 @@ SUBROUTINE calc_spin_dep_aux_exch_ener(qs_env, admm_env, ener_k_ispin, ener_x_is
       TYPE(local_rho_type), POINTER                      :: local_rho_buffer
       TYPE(mp_para_env_type), POINTER                    :: para_env
       TYPE(pw_c1d_type), DIMENSION(:), POINTER           :: rho_g
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r, v_rspace_dummy, v_tau_rspace_dummy
+      TYPE(pw_r3d_type), DIMENSION(:), POINTER           :: rho_r, v_rspace_dummy, v_tau_rspace_dummy
       TYPE(qs_ks_env_type), POINTER                      :: ks_env
       TYPE(qs_rho_type), POINTER                         :: rho_aux_fit, rho_aux_fit_buffer
       TYPE(section_vals_type), POINTER                   :: xc_section_aux

src/admm_types.F

@@ -63,7 +63,7 @@ MODULE admm_types
 
    IMPLICIT NONE
    PRIVATE
-   PUBLIC :: admm_env_create, admm_env_release, admm_type, admm_gapw_type, set_admm_env, get_admm_env
+   PUBLIC :: admm_env_create, admm_env_release, admm_type, admm_gapw_r3d_type, set_admm_env, get_admm_env
 
    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'admm_types'
 
@@ -82,12 +82,12 @@ MODULE admm_types
 !> \param task_list the task list used for all soft density pw operations
 !> \param oce stores the precomputed oce integrals
 ! **************************************************************************************************
-   TYPE admm_gapw_type
+   TYPE admm_gapw_r3d_type
       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: admm_kind_set => Null()
       TYPE(local_rho_type), POINTER                      :: local_rho_set => Null()
       TYPE(task_list_type), POINTER                      :: task_list => Null()
       TYPE(oce_matrix_type), POINTER                     :: oce => Null()
-   END TYPE admm_gapw_type
+   END TYPE admm_gapw_r3d_type
 
 ! **************************************************************************************************
 !> \brief stores some data used in wavefunction fitting
@@ -178,7 +178,7 @@ MODULE admm_types
       LOGICAL                                  :: block_dm = .FALSE.
       LOGICAL                                  :: block_fit = .FALSE.
       INTEGER, DIMENSION(:, :), POINTER        :: block_map => Null()
-      TYPE(admm_gapw_type), POINTER            :: admm_gapw_env => NULL()
+      TYPE(admm_gapw_r3d_type), POINTER            :: admm_gapw_env => NULL()
       LOGICAL                                  :: do_gapw = .FALSE.
       TYPE(admm_dm_type), POINTER              :: admm_dm => Null()
 
@@ -539,7 +539,7 @@ END SUBROUTINE admm_env_release
 ! **************************************************************************************************
    SUBROUTINE admm_gapw_env_release(admm_gapw_env)
 
-      TYPE(admm_gapw_type), POINTER                      :: admm_gapw_env
+      TYPE(admm_gapw_r3d_type), POINTER                  :: admm_gapw_env
 
       IF (ASSOCIATED(admm_gapw_env%admm_kind_set)) THEN
          CALL deallocate_qs_kind_set(admm_gapw_env%admm_kind_set)

src/aobasis/soft_basis_set.F

@@ -53,36 +53,36 @@ MODULE soft_basis_set
 !> \param rc ...
 !> \param paw_atom ...
 !> \param paw_type_forced ...
-!> \param gpw_type_forced ...
+!> \param gpw_r3d_type_forced ...
 !> \version 1.0
 ! **************************************************************************************************
    SUBROUTINE create_soft_basis(orb_basis, soft_basis, eps_fit, rc, paw_atom, &
-                                paw_type_forced, gpw_type_forced)
+                                paw_type_forced, gpw_r3d_type_forced)
 
       TYPE(gto_basis_set_type), POINTER                  :: orb_basis, soft_basis
       REAL(dp), INTENT(IN)                               :: eps_fit, rc
       LOGICAL, INTENT(OUT)                               :: paw_atom
-      LOGICAL, INTENT(IN)                                :: paw_type_forced, gpw_type_forced
+      LOGICAL, INTENT(IN)                                :: paw_type_forced, gpw_r3d_type_forced
 
       CHARACTER(LEN=default_string_length)               :: bsname
       INTEGER :: ico, ipgf, ipgf_s, iset, iset_s, ishell, lshell, lshell_old, m, maxco, maxpgf, &
          maxpgf_s, maxshell, maxshell_s, ncgf, nset, nset_s, nsgf
       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: iset_s2h
       INTEGER, DIMENSION(:), POINTER                     :: lmax, lmin, npgf, nshell
       INTEGER, DIMENSION(:, :), POINTER                  :: l, n
-      LOGICAL                                            :: my_gpw_type_forced
+      LOGICAL                                            :: my_gpw_r3d_type_forced
       REAL(KIND=dp)                                      :: minzet, radius
       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: zet
       REAL(KIND=dp), DIMENSION(:, :, :), POINTER         :: gcc
 
       NULLIFY (gcc, l, lmax, lmin, n, npgf, nshell, zet)
       paw_atom = .FALSE.
-      my_gpw_type_forced = gpw_type_forced
+      my_gpw_r3d_type_forced = gpw_r3d_type_forced
       IF (paw_type_forced) THEN
          paw_atom = .TRUE.
-         my_gpw_type_forced = .FALSE.
+         my_gpw_r3d_type_forced = .FALSE.
       END IF
-      IF (.NOT. my_gpw_type_forced) THEN
+      IF (.NOT. my_gpw_r3d_type_forced) THEN
          CALL get_gto_basis_set(gto_basis_set=orb_basis, name=bsname, &
                                 maxpgf=maxpgf, maxshell=maxshell, nset=nset)
 

src/cp_ddapc.F

@@ -42,11 +42,10 @@ MODULE cp_ddapc
                                               pw_transfer,&
                                               pw_zero
    USE pw_pool_types,                   ONLY: pw_pool_type
-   USE pw_types,                        ONLY: REALDATA3D,&
-                                              REALSPACE,&
+   USE pw_types,                        ONLY: REALSPACE,&
                                               RECIPROCALSPACE,&
                                               pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
    USE qs_energy_types,                 ONLY: qs_energy_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
@@ -85,7 +84,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       TYPE(qs_environment_type), POINTER                 :: qs_env
       TYPE(pw_pool_type), POINTER                        :: auxbas_pw_pool
       TYPE(pw_c1d_type), INTENT(IN)                      :: rho_tot_gspace, v_hartree_gspace
-      TYPE(pw_type), POINTER                             :: v_spin_ddapc_rest_r
+      TYPE(pw_r3d_type), POINTER                         :: v_spin_ddapc_rest_r
       TYPE(qs_energy_type), POINTER                      :: energy
       LOGICAL, INTENT(in)                                :: calculate_forces
       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: ks_matrix
@@ -100,7 +99,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
       TYPE(ddapc_restraint_type), POINTER                :: ddapc_restraint_control
       TYPE(dft_control_type), POINTER                    :: dft_control
       TYPE(pw_c1d_type)                                  :: v_spin_ddapc_rest_g
-      TYPE(pw_type), POINTER                             :: v_hartree_rspace
+      TYPE(pw_r3d_type), POINTER                         :: v_hartree_rspace
 
       NULLIFY (v_hartree_rspace, dft_control)
 
@@ -143,7 +142,7 @@ SUBROUTINE qs_ks_ddapc(qs_env, auxbas_pw_pool, rho_tot_gspace, v_hartree_gspace,
          NULLIFY (v_spin_ddapc_rest_r)
          ALLOCATE (v_spin_ddapc_rest_r)
          CALL auxbas_pw_pool%create_pw(v_spin_ddapc_rest_r, &
-                                       use_data=REALDATA3D, in_space=REALSPACE)
+                                       in_space=REALSPACE)
       END IF
 
       IF (calculate_forces) CALL reset_ch_pulay(qs_env)

src/cp_ddapc_forces.F

@@ -32,7 +32,7 @@ MODULE cp_ddapc_forces
    USE message_passing,                 ONLY: mp_para_env_type
    USE particle_types,                  ONLY: particle_type
    USE pw_spline_utils,                 ONLY: Eval_d_Interp_Spl3_pbc
-   USE pw_types,                        ONLY: pw_type
+   USE pw_types,                        ONLY: pw_r3d_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
    USE qs_force_types,                  ONLY: qs_force_type
@@ -74,7 +74,7 @@ MODULE cp_ddapc_forces
    RECURSIVE SUBROUTINE ewald_ddapc_force(qs_env, coeff, apply_qmmm_periodic, &
                                           factor, multipole_section, cell, particle_set, radii, dq, charges)
       TYPE(qs_environment_type), POINTER                 :: qs_env
-      TYPE(pw_type), INTENT(IN), POINTER                 :: coeff
+      TYPE(pw_r3d_type), INTENT(IN), POINTER             :: coeff
       LOGICAL, INTENT(IN)                                :: apply_qmmm_periodic
       REAL(KIND=dp), INTENT(IN)                          :: factor
       TYPE(section_vals_type), POINTER                   :: multipole_section

src/cp_ddapc_methods.F

@@ -29,7 +29,7 @@ MODULE cp_ddapc_methods
    USE particle_types,                  ONLY: particle_type
    USE pw_spline_utils,                 ONLY: Eval_Interp_Spl3_pbc
    USE pw_types,                        ONLY: pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
    USE spherical_harmonics,             ONLY: legendre
 #include "./base/base_uses.f90"
 
@@ -625,7 +625,7 @@ END SUBROUTINE ddapc_eval_AmI
    RECURSIVE SUBROUTINE ewald_ddapc_pot(cp_para_env, coeff, factor, cell, multipole_section, &
                                         particle_set, M, radii)
       TYPE(mp_para_env_type), INTENT(IN)                 :: cp_para_env
-      TYPE(pw_type), INTENT(IN), POINTER                 :: coeff
+      TYPE(pw_r3d_type), INTENT(IN), POINTER             :: coeff
       REAL(KIND=dp), INTENT(IN)                          :: factor
       TYPE(cell_type), POINTER                           :: cell
       TYPE(section_vals_type), POINTER                   :: multipole_section

src/cp_ddapc_types.F

@@ -36,7 +36,7 @@ MODULE cp_ddapc_types
    USE pw_pool_types,                   ONLY: pw_pool_release,&
                                               pw_pool_type
    USE pw_types,                        ONLY: pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
 #include "./base/base_uses.f90"
 
    IMPLICIT NONE
@@ -71,7 +71,7 @@ MODULE cp_ddapc_types
       TYPE(section_vals_type), POINTER :: ewald_section => NULL()
       TYPE(pw_pool_type), POINTER :: pw_pool_qm => NULL(), pw_pool_mm => NULL()
       TYPE(pw_grid_type), POINTER :: pw_grid_qm => NULL(), pw_grid_mm => NULL()
-      TYPE(pw_type), POINTER :: coeff_qm => NULL(), coeff_mm => NULL()
+      TYPE(pw_r3d_type), POINTER :: coeff_qm => NULL(), coeff_mm => NULL()
    END TYPE cp_ddapc_ewald_type
 
 CONTAINS

src/cp_ddapc_util.F

@@ -49,7 +49,7 @@ MODULE cp_ddapc_util
    USE pw_pool_types,                   ONLY: pw_pool_type
    USE pw_types,                        ONLY: RECIPROCALSPACE,&
                                               pw_c1d_type,&
-                                              pw_type
+                                              pw_r3d_type
    USE qs_charges_types,                ONLY: qs_charges_type
    USE qs_environment_types,            ONLY: get_qs_env,&
                                               qs_environment_type
@@ -236,7 +236,7 @@ RECURSIVE SUBROUTINE get_ddapc(qs_env, calc_force, density_fit_section, &
       TYPE(pw_c1d_type), POINTER                         :: rho0_s_gs, rho_core
       TYPE(pw_env_type), POINTER                         :: pw_env
       TYPE(pw_pool_type), POINTER                        :: auxbas_pool
-      TYPE(pw_type), DIMENSION(:), POINTER               :: rho_r
+      TYPE(pw_r3d_type), DIMENSION(:), POINTER           :: rho_r
       TYPE(qs_charges_type), POINTER                     :: qs_charges
       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
       TYPE(qs_rho_type), POINTER                         :: rho