Set up framework for the film-case implementation of the preconditioner

main/fleur.F90

@@ -116,8 +116,8 @@ CONTAINS
                     banddos,obsolete,enpara,xcpot,results,kpts,hybrid,oneD,coreSpecInput,wann,l_opti)
     CALL timestop("Initialization")
 
-    IF((input%preconditioning_param /= 0).AND.input%film) THEN
-       CALL juDFT_error('Currently no preconditioner for films', calledby = 'fleur')
+    IF ( ( input%preconditioning_param /= 0 ) .AND. oneD%odi%d1 ) THEN
+      CALL juDFT_error('Currently no preconditioner for 1D calculations', calledby = 'fleur')
     END IF
 
     IF (l_opti) CALL optional(mpi,atoms,sphhar,vacuum,dimension,&

main/mix.F90

@@ -36,6 +36,7 @@ contains
     use m_xmlOutput
     use m_umix
     use m_vgen_coulomb
+    use m_VYukawaFilm
 #ifdef CPP_MPI
     use m_mpi_bc_potden
 #endif
@@ -238,14 +239,14 @@ contains
 #ifdef CPP_MPI
       call mpi_bc_potden( mpi, stars, sphhar, atoms, input, vacuum, oneD, noco, resDen )
 #endif
-!      if ( .not. input%film ) then
+      if ( .not. input%film ) then
         call vgen_coulomb( 1, mpi, dimension, oneD, input, field, vacuum, sym, stars, cell, &
                            sphhar, atoms, resDen, vYukawa )
-!      else 
-!        vYukawa%iter = resDen%iter
-!        call VYukawaFilm( stars, vacuum, cell, sym, input, mpi, atoms, sphhar, dimension, oneD, resDen, ispin, &
-!                          vYukawa )
-!      end if
+      else
+        vYukawa%iter = resDen%iter
+        call VYukawaFilm( stars, vacuum, cell, sym, input, mpi, atoms, sphhar, dimension, oneD, resDen, &
+                         vYukawa )
+      end if
     end if
     MPI0_c: if( mpi%irank == 0 ) then
       if( input%preconditioning_param /= 0 ) then

math/CMakeLists.txt

@@ -9,7 +9,6 @@ math/dcylbs.f
 math/dsphbs.f
 math/gaussp.f
 math/grule.f
-math/intgr.F
 math/inv3.f
 math/inwint.f
 math/matmul.f
@@ -21,7 +20,6 @@ math/rfft.F
 math/sphbes.f
 math/sphpts.f
 math/util.F
-math/ylm4.f90
 math/difcub.f
 )
 set(fleur_F90 ${fleur_F90}
@@ -31,6 +29,9 @@ math/fft3d.f90
 math/fft_interface.F90
 math/SphBessel.f90
 math/DoubleFactorial.f90
+math/ExpSave.f90
+math/intgr.F90
+math/ylm4.f90
 )
 if (FLEUR_USE_FFTMKL)
    set(fleur_F90 ${fleur_F90} math/mkl_dfti.f90)

math/ExpSave.f90

+module m_ExpSave
+
+  contains
+
+  pure real function exp_save( x )
+    ! replace exp by a function that does not under/overflow dw09
+    implicit none
+    real, intent(in)      :: x
+    real, parameter       :: maxexp = log( 2.0 ) * maxexponent( 2.0 )
+    real, parameter       :: minexp = log( 2.0 ) * minexponent( 2.0 )
+
+    if ( abs( x ) > minexp .and. abs( x ) < maxexp ) then
+      exp_save = exp( x )
+    else
+      if ( x > 0 ) then
+        if ( x > minexp ) then
+          exp_save = exp( maxexp )
+        else
+          exp_save = exp( minexp )
+        endif
+      else
+        if ( - x > minexp ) then
+          exp_save = exp( - maxexp )
+        else
+          exp_save = exp( - minexp )
+        endif
+      endif
+    endif
+
+  end function exp_save
+
+end module m_ExpSave

vgen/CMakeLists.txt

@@ -46,6 +46,7 @@ vgen/vvacxy.f90
 vgen/b_field.F90
 vgen/write_xcstuff.f90
 vgen/xy_av_den.f90
+vgen/VYukawaFilm.f90
 )
 #vdW Stuff
 set(fleur_F90 ${fleur_F90}

vgen/VYukawaFilm.f90

+module m_VYukawaFilm
+
+
+  contains 
+
+
+  subroutine VYukawaFilm( stars, vacuum, cell, sym, input, mpi, atoms, sphhar, dimension, oneD, den, &
+                          VYukawa )
+
+    use m_constants
+    use m_types
+    use m_psqpw
+    implicit none
+
+    type(t_stars),      intent(in)    :: stars
+    type(t_vacuum),     intent(in)    :: vacuum
+    type(t_cell),       intent(in)    :: cell
+    type(t_sym),        intent(in)    :: sym
+    type(t_input),      intent(in)    :: input
+    type(t_mpi),        intent(in)    :: mpi
+    type(t_atoms),      intent(in)    :: atoms 
+    type(t_sphhar),     intent(in)    :: sphhar
+    type(t_dimension),  intent(in)    :: dimension
+    type(t_oneD),       intent(in)    :: oneD
+    type(t_potden),     intent(in)    :: den
+
+    type(t_potden),     intent(inout) :: VYukawa
+
+    complex                           :: psq(stars%ng3)
+
+
+    ! PSEUDO-CHARGE DENSITY
+
+    call psqpw( mpi, atoms, sphhar, stars, vacuum, dimension, cell, input, sym, oneD, den%pw(:,1), den%mt(:,:,:,1), den%vacz(:,:,1), .false., VYukawa%potdenType, psq )
+
+
+    ! VACUUM POTENTIAL
+
+    !call VYukawaFilmVacuum( stars, vacuum, cell, sym, input, &
+    !                        psq, den%vacxy(:,:,:,1), den%vacz(:,:,1), &
+    !                        VYukawa%vacxy, VYukawa%vacz, alphm )
+
+
+    ! INTERSTITIAL POTENTIAL
+
+    !call VYukawaFilmInterstitial( stars, vacuum, cell, sym, input, &
+    !                              psq, VYukawa%vacxy, VYukawa%vacz, alphm, &
+    !                              VYukawa%pw(:,1) )
+
+
+    ! MUFFIN-TIN POTENTIAL
+
+    !call Vmts( input, mpi, stars, sphhar, atoms, sym, cell, oneD, VYukawa%pw(:,1), den%mt(:,0:,:,1), VYukawa%potdenType, VYukawa%mt(:,0:,:,1) )
+
+
+  end subroutine VYukawaFilm
+
+
+
+end module m_VYukawaFilm

vgen/vvacxy.f90

@@ -82,8 +82,8 @@ module m_vvacxy
             fib(imz)      = aimag( rhtxy(imz,irec2-1,ivac) ) * e_p
             z = z + vacuum%delz
           end do imz_loop1
-          call intgz1( fra, vacuum%delz, ncsh - 1, alpha(1,ivac,1), tail=.false. )
-          call intgz1( fia, vacuum%delz, ncsh - 1, alpha(1,ivac,2), tail=.false. )
+          call intgz1( fra, vacuum%delz, ncsh - 1, alpha(1,ivac,1), .false. )
+          call intgz1( fia, vacuum%delz, ncsh - 1, alpha(1,ivac,2), .false. )
           call qsf( vacuum%delz, frb, beta(1,ivac,1), ncsh - 1, 1 )
           call qsf( vacuum%delz, fib, beta(1,ivac,2), ncsh - 1, 1 )
         end do ivac_loop1
@@ -163,8 +163,8 @@ module m_vvacxy
             frb(ncsh)    = frb(ncsh)    - real(  field%efield%rhoef(irec2-1,ivac) ) * e_p
             fib(ncsh)    = fib(ncsh)    - aimag( field%efield%rhoef(irec2-1,ivac) ) * e_p
           end if
-          call intgz1( fra, vacuum%delz, vacuum%nmzxy, alpha(1,ivac,1), tail=.true. )
-          call intgz1( fia, vacuum%delz, vacuum%nmzxy, alpha(1,ivac,2), tail=.true. )
+          call intgz1( fra, vacuum%delz, vacuum%nmzxy, alpha(1,ivac,1), .true. )
+          call intgz1( fia, vacuum%delz, vacuum%nmzxy, alpha(1,ivac,2), .true. )
           call qsf( vacuum%delz, frb, beta(1,ivac,1), vacuum%nmzxy, 1 )
           call qsf( vacuum%delz, fib, beta(1,ivac,2), vacuum%nmzxy, 1 )
         end do ivac_loop3
@@ -226,4 +226,4 @@ module m_vvacxy
     endif
   end function exp_save
 
-end module m_vvacxy
\ No newline at end of file
+end module m_vvacxy