Fix Bugs in Film-Case Preconditioner

main/mix.F90

@@ -75,6 +75,7 @@ contains
     type(t_potden)                   :: resDen, vYukawa
     integer                          :: ierr(2)
 
+
     !External functions
     real :: CPP_BLAS_sdot
     external :: CPP_BLAS_sdot
@@ -230,7 +231,7 @@ contains
 
     ! KERKER PRECONDITIONER
     if( input%preconditioning_param /= 0 ) then
-      call resDen%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 1001 )
+      call resDen%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, POTDEN_TYPE_DEN )
       call vYukawa%init( stars, atoms, sphhar, vacuum, input%jspins, noco%l_noco, 4 )
       MPI0_b: if( mpi%irank == 0 ) then 
         call resDen%subPotDen( outDen, inDen )
@@ -258,6 +259,8 @@ contains
                     * vYukawa%mt(1:atoms%jri(n),lh,n,1) * atoms%rmsh(1:atoms%jri(n),n) ** 2
           end do
         end do
+        resDen%vacz  = resDen%vacz  - input%preconditioning_param ** 2 / fpi_const * vYukawa%vacz
+        resDen%vacxy = resDen%vacxy - input%preconditioning_param ** 2 / fpi_const * vYukawa%vacxy
         if( input%jspins == 2 ) call resDen%ChargeAndMagnetisationToSpins()
         ! fix the preconditioned density
         call outDen%addPotDen( resDen, inDen )

vgen/psqpw.F90

@@ -152,6 +152,7 @@ contains
 #endif
 
     if ( mpi%irank == 0 ) then
+      if ( potdenType == POTDEN_TYPE_POTYUK ) return
       ! Check: integral of the pseudo charge density within the slab
       if ( input%film .and. .not. oneD%odi%d1 ) then
         psint = psq(1) * stars%nstr(1) * vacuum%dvac

vgen/vgen_coulomb.F90

@@ -67,7 +67,6 @@ contains
     integer:: ierr
 #endif
  
-
     
     allocate ( alphm(stars%ng2,2), af1(3*stars%mx3), bf1(3*stars%mx3), psq(stars%ng3)  )
     vCoul%iter = den%iter
@@ -135,6 +134,8 @@ contains
           !                bf1(i_sm) = bf1(i_sm) + z * deltb
           !              ENDDO
           !            ENDIF
+
+
           !        --> 1-d fourier transform and store the coefficients in vTot%pw( ,1)
           call cfft( af1, bf1, ivfft, ivfft, ivfft, -1 )
           !            delta = ivfft * delta * 2 / fpi ! * amat(3,3)**2 * ani