Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief superstucture that hold various representations of the density and
      10             : !>      keeps track of which ones are valid
      11             : !> \par History
      12             : !>      08.2002 created [fawzi]
      13             : !>      08.2014 kpoints [JGH]
      14             : !>      11.2014 make qs_rho_type PRIVATE [Ole Schuett]
      15             : !>      11.2014 unified k-point and gamma-point code [Ole Schuett]
      16             : !> \author Fawzi Mohamed
      17             : ! **************************************************************************************************
      18             : MODULE qs_rho_types
      19             :    USE cp_dbcsr_api,                    ONLY: dbcsr_p_type
      20             :    USE kinds,                           ONLY: dp
      21             :    USE kpoint_transitional,             ONLY: get_1d_pointer,&
      22             :                                               get_2d_pointer,&
      23             :                                               kpoint_transitional_release,&
      24             :                                               kpoint_transitional_type,&
      25             :                                               set_1d_pointer,&
      26             :                                               set_2d_pointer
      27             :    USE pw_pool_types,                   ONLY: pw_pool_type
      28             :    USE pw_types,                        ONLY: pw_c1d_gs_type,&
      29             :                                               pw_r3d_rs_type
      30             : #include "./base/base_uses.f90"
      31             : 
      32             :    IMPLICIT NONE
      33             :    PRIVATE
      34             : 
      35             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      36             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_rho_types'
      37             : 
      38             :    PUBLIC :: qs_rho_p_type, qs_rho_type
      39             :    PUBLIC :: qs_rho_release, qs_rho_clear_pwpool, &
      40             :              qs_rho_get, qs_rho_set, qs_rho_clear, qs_rho_create, qs_rho_unset_rho_ao
      41             : 
      42             : ! **************************************************************************************************
      43             : !> \brief keeps the density in various representations, keeping track of
      44             : !>      which ones are valid.
      45             : !> \param most attributes are array with either lda or lsd_alpha,lsd_beta.
      46             : !> \param rho_ao the filtered rho in the localized atom basis (to have rho(r)
      47             : !>        the filtered matrix is enough, but rho(r,r') is lost).
      48             : !> \param rho_ao_kp the filtered rho in the localized atom basis (to have rho(r)
      49             : !>        the filtered matrix is enough, but rho(r,r') is lost).
      50             : !>        for kpoints, in real space index form
      51             : !> \param rho_r grids with rho in the real space
      52             : !> \param tau_r grids with the kinetic energy density in real space
      53             : !> \param rho_g grids with rho in the g space
      54             : !> \param tau_g grids with the kinetic energy density in g space
      55             : !> \param rho_g_valid , rho_r_valid, tau_r_valid, tau_g_valid: if the
      56             : !>        corresponding component is valid
      57             : !> \param tot_rho_r the total charge in r space (valid only if rho_r is)
      58             : !> \par History
      59             : !>      08.2002 created [fawzi]
      60             : !> \author Fawzi Mohamed
      61             : ! **************************************************************************************************
      62             :    TYPE qs_rho_type
      63             :       PRIVATE
      64             :       TYPE(kpoint_transitional_type)                        :: rho_ao = kpoint_transitional_type()
      65             :       TYPE(kpoint_transitional_type)                        :: rho_ao_im = kpoint_transitional_type()
      66             :       TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER           :: rho_r => Null()
      67             :       TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER           :: rho_g => Null()
      68             :       TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER           :: tau_r => Null()
      69             :       TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER           :: tau_g => Null()
      70             :       TYPE(pw_r3d_rs_type), DIMENSION(:, :), POINTER        :: drho_r => NULL()
      71             :       TYPE(pw_c1d_gs_type), DIMENSION(:, :), POINTER        :: drho_g => NULL()
      72             :       ! Final rho_iter of last SCCS cycle (r-space)
      73             :       TYPE(pw_r3d_rs_type), POINTER                         :: rho_r_sccs => Null()
      74             :       !
      75             :       LOGICAL                                               :: rho_g_valid = .FALSE., &
      76             :                                                                rho_r_valid = .FALSE., &
      77             :                                                                drho_r_valid = .FALSE., &
      78             :                                                                drho_g_valid = .FALSE., &
      79             :                                                                tau_r_valid = .FALSE., &
      80             :                                                                tau_g_valid = .FALSE., &
      81             :                                                                soft_valid = .FALSE., &
      82             :                                                                complex_rho_ao = .FALSE.
      83             :       !
      84             :       REAL(KIND=dp), DIMENSION(:), POINTER                  :: tot_rho_r => Null(), &
      85             :                                                                tot_rho_g => Null()
      86             :    END TYPE qs_rho_type
      87             : 
      88             : ! **************************************************************************************************
      89             :    TYPE qs_rho_p_type
      90             :       TYPE(qs_rho_type), POINTER                     :: rho => NULL()
      91             :    END TYPE qs_rho_p_type
      92             : 
      93             : CONTAINS
      94             : 
      95             : ! **************************************************************************************************
      96             : !> \brief Allocates a new instance of rho.
      97             : !> \param rho ...
      98             : !> \author Ole Schuett
      99             : ! **************************************************************************************************
     100       33368 :    SUBROUTINE qs_rho_create(rho)
     101             :       TYPE(qs_rho_type), INTENT(OUT)                     :: rho
     102             : 
     103       33368 :    END SUBROUTINE qs_rho_create
     104             : 
     105             : ! **************************************************************************************************
     106             : !> \brief releases a rho_struct by decreasing the reference count by one
     107             : !>      and deallocating if it reaches 0 (to be called when you don't want
     108             : !>      anymore a shared copy)
     109             : !> \param rho_struct the structure to retain
     110             : !> \par History
     111             : !>      08.2002 created [fawzi]
     112             : !> \author Fawzi Mohamed
     113             : ! **************************************************************************************************
     114       32374 :    SUBROUTINE qs_rho_release(rho_struct)
     115             :       TYPE(qs_rho_type), INTENT(INOUT)                   :: rho_struct
     116             : 
     117       32374 :       CALL qs_rho_clear(rho_struct)
     118             : 
     119       32374 :    END SUBROUTINE qs_rho_release
     120             : 
     121             : ! **************************************************************************************************
     122             : !> \brief Deallocates all components, without deallocating rho_struct itself.
     123             : !> \param rho_struct ...
     124             : !> \author Ole Schuett
     125             : ! **************************************************************************************************
     126       46078 :    SUBROUTINE qs_rho_clear(rho_struct)
     127             :       TYPE(qs_rho_type), INTENT(INOUT)                   :: rho_struct
     128             : 
     129             :       INTEGER                                            :: i, j
     130             : 
     131       46078 :       IF (ASSOCIATED(rho_struct%rho_r)) THEN
     132       54631 :          DO i = 1, SIZE(rho_struct%rho_r)
     133       54631 :             CALL rho_struct%rho_r(i)%release()
     134             :          END DO
     135       24662 :          DEALLOCATE (rho_struct%rho_r)
     136             :       END IF
     137       46078 :       IF (ASSOCIATED(rho_struct%drho_r)) THEN
     138           0 :          DO j = 1, SIZE(rho_struct%drho_r, 2)
     139           0 :             DO i = 1, SIZE(rho_struct%drho_r, 1)
     140           0 :                CALL rho_struct%drho_r(i, j)%release()
     141             :             END DO
     142             :          END DO
     143           0 :          DEALLOCATE (rho_struct%drho_r)
     144             :       END IF
     145       46078 :       IF (ASSOCIATED(rho_struct%drho_g)) THEN
     146           0 :          DO i = 1, SIZE(rho_struct%drho_g, 2)
     147           0 :             DO j = 1, SIZE(rho_struct%drho_g, 1)
     148           0 :                CALL rho_struct%drho_g(i, j)%release()
     149             :             END DO
     150             :          END DO
     151           0 :          DEALLOCATE (rho_struct%drho_g)
     152             :       END IF
     153       46078 :       IF (ASSOCIATED(rho_struct%tau_r)) THEN
     154         548 :          DO i = 1, SIZE(rho_struct%tau_r)
     155         548 :             CALL rho_struct%tau_r(i)%release()
     156             :          END DO
     157         252 :          DEALLOCATE (rho_struct%tau_r)
     158             :       END IF
     159       46078 :       IF (ASSOCIATED(rho_struct%rho_g)) THEN
     160       54631 :          DO i = 1, SIZE(rho_struct%rho_g)
     161       54631 :             CALL rho_struct%rho_g(i)%release()
     162             :          END DO
     163       24662 :          DEALLOCATE (rho_struct%rho_g)
     164             :       END IF
     165       46078 :       IF (ASSOCIATED(rho_struct%tau_g)) THEN
     166         548 :          DO i = 1, SIZE(rho_struct%tau_g)
     167         548 :             CALL rho_struct%tau_g(i)%release()
     168             :          END DO
     169         252 :          DEALLOCATE (rho_struct%tau_g)
     170             :       END IF
     171       46078 :       IF (ASSOCIATED(rho_struct%rho_r_sccs)) THEN
     172          10 :          CALL rho_struct%rho_r_sccs%release()
     173          10 :          DEALLOCATE (rho_struct%rho_r_sccs)
     174             :       END IF
     175             : 
     176       46078 :       CALL kpoint_transitional_release(rho_struct%rho_ao)
     177             : 
     178       46078 :       CALL kpoint_transitional_release(rho_struct%rho_ao_im)
     179             : 
     180       46078 :       IF (ASSOCIATED(rho_struct%tot_rho_r)) DEALLOCATE (rho_struct%tot_rho_r)
     181       46078 :       IF (ASSOCIATED(rho_struct%tot_rho_g)) DEALLOCATE (rho_struct%tot_rho_g)
     182             : 
     183       46078 :    END SUBROUTINE qs_rho_clear
     184             : 
     185             : ! **************************************************************************************************
     186             : !> \brief Unsets the rho_ao / rho_ao_kp field without calling kpoint_transitional_release().
     187             : !> \param rho_struct ...
     188             : !> \author Ole Schuett
     189             : ! **************************************************************************************************
     190         722 :    SUBROUTINE qs_rho_unset_rho_ao(rho_struct)
     191             :       TYPE(qs_rho_type), INTENT(INOUT)                   :: rho_struct
     192             : 
     193         722 :       rho_struct%rho_ao = kpoint_transitional_type()
     194         722 :    END SUBROUTINE qs_rho_unset_rho_ao
     195             : 
     196             : ! **************************************************************************************************
     197             : !> \brief returns info about the density described by this object.
     198             : !>      If some representation is not available an error is issued
     199             : !> \param rho_struct ...
     200             : !> \param rho_ao ...
     201             : !> \param rho_ao_im ...
     202             : !> \param rho_ao_kp ...
     203             : !> \param rho_ao_im_kp ...
     204             : !> \param rho_r ...
     205             : !> \param drho_r ...
     206             : !> \param rho_g ...
     207             : !> \param drho_g ...
     208             : !> \param tau_r ...
     209             : !> \param tau_g ...
     210             : !> \param rho_r_valid ...
     211             : !> \param drho_r_valid ...
     212             : !> \param rho_g_valid ...
     213             : !> \param drho_g_valid ...
     214             : !> \param tau_r_valid ...
     215             : !> \param tau_g_valid ...
     216             : !> \param tot_rho_r ...
     217             : !> \param tot_rho_g ...
     218             : !> \param rho_r_sccs ...
     219             : !> \param soft_valid ...
     220             : !> \param complex_rho_ao ...
     221             : !> \par History
     222             : !>      08.2002 created [fawzi]
     223             : !> \author Fawzi Mohamed
     224             : ! **************************************************************************************************
     225     1741253 :    SUBROUTINE qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
     226             :                          rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
     227             :                          drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
     228             :                          rho_r_sccs, soft_valid, complex_rho_ao)
     229             :       TYPE(qs_rho_type), INTENT(IN)                      :: rho_struct
     230             :       TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
     231             :          POINTER                                         :: rho_ao, rho_ao_im
     232             :       TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
     233             :          POINTER                                         :: rho_ao_kp, rho_ao_im_kp
     234             :       TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
     235             :          POINTER                                         :: rho_r
     236             :       TYPE(pw_r3d_rs_type), DIMENSION(:, :), OPTIONAL, &
     237             :          POINTER                                         :: drho_r
     238             :       TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
     239             :          POINTER                                         :: rho_g
     240             :       TYPE(pw_c1d_gs_type), DIMENSION(:, :), OPTIONAL, &
     241             :          POINTER                                         :: drho_g
     242             :       TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
     243             :          POINTER                                         :: tau_r
     244             :       TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
     245             :          POINTER                                         :: tau_g
     246             :       LOGICAL, INTENT(out), OPTIONAL                     :: rho_r_valid, drho_r_valid, rho_g_valid, &
     247             :                                                             drho_g_valid, tau_r_valid, tau_g_valid
     248             :       REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER     :: tot_rho_r, tot_rho_g
     249             :       TYPE(pw_r3d_rs_type), OPTIONAL, POINTER            :: rho_r_sccs
     250             :       LOGICAL, INTENT(out), OPTIONAL                     :: soft_valid, complex_rho_ao
     251             : 
     252     1741253 :       IF (PRESENT(rho_ao)) rho_ao => get_1d_pointer(rho_struct%rho_ao)
     253     1741253 :       IF (PRESENT(rho_ao_kp)) rho_ao_kp => get_2d_pointer(rho_struct%rho_ao)
     254             : 
     255     1741253 :       IF (PRESENT(rho_ao_im)) rho_ao_im => get_1d_pointer(rho_struct%rho_ao_im)
     256     1741253 :       IF (PRESENT(rho_ao_im_kp)) rho_ao_im_kp => get_2d_pointer(rho_struct%rho_ao_im)
     257             : 
     258     1741253 :       IF (PRESENT(rho_r)) rho_r => rho_struct%rho_r
     259     1741253 :       IF (PRESENT(drho_r)) drho_r => rho_struct%drho_r
     260     1741253 :       IF (PRESENT(rho_g)) rho_g => rho_struct%rho_g
     261     1741253 :       IF (PRESENT(drho_g)) drho_g => rho_struct%drho_g
     262     1741253 :       IF (PRESENT(tau_r)) tau_r => rho_struct%tau_r
     263     1741253 :       IF (PRESENT(tau_g)) tau_g => rho_struct%tau_g
     264     1741253 :       IF (PRESENT(rho_r_valid)) rho_r_valid = rho_struct%rho_r_valid
     265     1741253 :       IF (PRESENT(rho_g_valid)) rho_g_valid = rho_struct%rho_g_valid
     266     1741253 :       IF (PRESENT(drho_r_valid)) drho_r_valid = rho_struct%drho_r_valid
     267     1741253 :       IF (PRESENT(drho_g_valid)) drho_g_valid = rho_struct%drho_g_valid
     268     1741253 :       IF (PRESENT(tau_r_valid)) tau_r_valid = rho_struct%tau_r_valid
     269     1741253 :       IF (PRESENT(tau_g_valid)) tau_g_valid = rho_struct%tau_g_valid
     270     1741253 :       IF (PRESENT(soft_valid)) soft_valid = rho_struct%soft_valid
     271     1741253 :       IF (PRESENT(tot_rho_r)) tot_rho_r => rho_struct%tot_rho_r
     272     1741253 :       IF (PRESENT(tot_rho_g)) tot_rho_g => rho_struct%tot_rho_g
     273     1741253 :       IF (PRESENT(rho_r_sccs)) rho_r_sccs => rho_struct%rho_r_sccs
     274     1741253 :       IF (PRESENT(complex_rho_ao)) complex_rho_ao = rho_struct%complex_rho_ao
     275             : 
     276     1741253 :    END SUBROUTINE qs_rho_get
     277             : 
     278             : ! **************************************************************************************************
     279             : !> \brief ...
     280             : !> \param rho_struct ...
     281             : !> \param rho_ao ...
     282             : !> \param rho_ao_im ...
     283             : !> \param rho_ao_kp ...
     284             : !> \param rho_ao_im_kp ...
     285             : !> \param rho_r ...
     286             : !> \param drho_r ...
     287             : !> \param rho_g ...
     288             : !> \param drho_g ...
     289             : !> \param tau_r ...
     290             : !> \param tau_g ...
     291             : !> \param rho_r_valid ...
     292             : !> \param drho_r_valid ...
     293             : !> \param rho_g_valid ...
     294             : !> \param drho_g_valid ...
     295             : !> \param tau_r_valid ...
     296             : !> \param tau_g_valid ...
     297             : !> \param tot_rho_r ...
     298             : !> \param tot_rho_g ...
     299             : !> \param rho_r_sccs ...
     300             : !> \param soft_valid ...
     301             : !> \param complex_rho_ao ...
     302             : !> \author Ole Schuett
     303             : ! **************************************************************************************************
     304      379431 :    SUBROUTINE qs_rho_set(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, &
     305             :                          rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, &
     306             :                          drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, &
     307             :                          rho_r_sccs, soft_valid, complex_rho_ao)
     308             :       TYPE(qs_rho_type), INTENT(INOUT)                   :: rho_struct
     309             :       TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
     310             :          POINTER                                         :: rho_ao, rho_ao_im
     311             :       TYPE(dbcsr_p_type), DIMENSION(:, :), OPTIONAL, &
     312             :          POINTER                                         :: rho_ao_kp, rho_ao_im_kp
     313             :       TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
     314             :          POINTER                                         :: rho_r
     315             :       TYPE(pw_r3d_rs_type), DIMENSION(:, :), OPTIONAL, &
     316             :          POINTER                                         :: drho_r
     317             :       TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
     318             :          POINTER                                         :: rho_g
     319             :       TYPE(pw_c1d_gs_type), DIMENSION(:, :), OPTIONAL, &
     320             :          POINTER                                         :: drho_g
     321             :       TYPE(pw_r3d_rs_type), DIMENSION(:), OPTIONAL, &
     322             :          POINTER                                         :: tau_r
     323             :       TYPE(pw_c1d_gs_type), DIMENSION(:), OPTIONAL, &
     324             :          POINTER                                         :: tau_g
     325             :       LOGICAL, INTENT(in), OPTIONAL                      :: rho_r_valid, drho_r_valid, rho_g_valid, &
     326             :                                                             drho_g_valid, tau_r_valid, tau_g_valid
     327             :       REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER     :: tot_rho_r, tot_rho_g
     328             :       TYPE(pw_r3d_rs_type), OPTIONAL, POINTER            :: rho_r_sccs
     329             :       LOGICAL, INTENT(in), OPTIONAL                      :: soft_valid, complex_rho_ao
     330             : 
     331      379431 :       IF (PRESENT(rho_ao)) CALL set_1d_pointer(rho_struct%rho_ao, rho_ao)
     332      379431 :       IF (PRESENT(rho_ao_kp)) CALL set_2d_pointer(rho_struct%rho_ao, rho_ao_kp)
     333             : 
     334      379431 :       IF (PRESENT(rho_ao_im)) CALL set_1d_pointer(rho_struct%rho_ao_im, rho_ao_im)
     335      379431 :       IF (PRESENT(rho_ao_im_kp)) CALL set_2d_pointer(rho_struct%rho_ao_im, rho_ao_im_kp)
     336             : 
     337      379431 :       IF (PRESENT(rho_r)) rho_struct%rho_r => rho_r
     338      379431 :       IF (PRESENT(rho_g)) rho_struct%rho_g => rho_g
     339      379431 :       IF (PRESENT(drho_r)) rho_struct%drho_r => drho_r
     340      379431 :       IF (PRESENT(drho_g)) rho_struct%drho_g => drho_g
     341      379431 :       IF (PRESENT(tau_r)) rho_struct%tau_r => tau_r
     342      379431 :       IF (PRESENT(tau_g)) rho_struct%tau_g => tau_g
     343      379431 :       IF (PRESENT(rho_r_valid)) rho_struct%rho_r_valid = rho_r_valid
     344      379431 :       IF (PRESENT(rho_g_valid)) rho_struct%rho_g_valid = rho_g_valid
     345      379431 :       IF (PRESENT(drho_r_valid)) rho_struct%drho_r_valid = drho_r_valid
     346      379431 :       IF (PRESENT(drho_g_valid)) rho_struct%drho_g_valid = drho_g_valid
     347      379431 :       IF (PRESENT(tau_r_valid)) rho_struct%tau_r_valid = tau_r_valid
     348      379431 :       IF (PRESENT(tau_g_valid)) rho_struct%tau_g_valid = tau_g_valid
     349      379431 :       IF (PRESENT(soft_valid)) rho_struct%soft_valid = soft_valid
     350      379431 :       IF (PRESENT(tot_rho_r)) rho_struct%tot_rho_r => tot_rho_r
     351      379431 :       IF (PRESENT(tot_rho_g)) rho_struct%tot_rho_g => tot_rho_g
     352      379431 :       IF (PRESENT(rho_r_sccs)) rho_struct%rho_r_sccs => rho_r_sccs
     353      379431 :       IF (PRESENT(complex_rho_ao)) rho_struct%complex_rho_ao = complex_rho_ao
     354             : 
     355      379431 :    END SUBROUTINE qs_rho_set
     356             : ! **************************************************************************************************
     357             : !> \brief ...
     358             : !> \param rho_struct ...
     359             : !> \param auxbas_pw_pool ...
     360             : ! **************************************************************************************************
     361           0 :    SUBROUTINE qs_rho_clear_pwpool(rho_struct, auxbas_pw_pool)
     362             :       TYPE(qs_rho_type), INTENT(INOUT)                   :: rho_struct
     363             :       TYPE(pw_pool_type), INTENT(IN), POINTER            :: auxbas_pw_pool
     364             : 
     365             :       INTEGER                                            :: i
     366             : 
     367           0 :       IF (ASSOCIATED(rho_struct%rho_r)) THEN
     368           0 :          DO i = 1, SIZE(rho_struct%rho_r)
     369           0 :             CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_r(i))
     370             :          END DO
     371           0 :          DEALLOCATE (rho_struct%rho_r)
     372             :          NULLIFY (rho_struct%rho_r)
     373             :       END IF
     374           0 :       IF (ASSOCIATED(rho_struct%rho_g)) THEN
     375           0 :          DO i = 1, SIZE(rho_struct%rho_g)
     376           0 :             CALL auxbas_pw_pool%give_back_pw(rho_struct%rho_g(i))
     377             :          END DO
     378           0 :          DEALLOCATE (rho_struct%rho_g)
     379             :          NULLIFY (rho_struct%rho_g)
     380             :       END IF
     381             : 
     382           0 :    END SUBROUTINE qs_rho_clear_pwpool
     383             : 
     384           0 : END MODULE qs_rho_types