Merge branch 'fft_rewrite'

src/fieldmod@proc.f90

@@ -295,8 +295,10 @@ module subroutine field_new(f,seed,c,id,sptr,errmsg,ti)
        ifformat_xsf, ifformat_elkgrid, ifformat_siestagrid, ifformat_fplogrid,&
        ifformat_dftb, ifformat_pwc, ifformat_fmt,&
        ifformat_wfn, ifformat_wfx, ifformat_fchk, ifformat_molden, ifformat_as,&
-       ifformat_as_promolecular, ifformat_as_core, ifformat_as_lap, ifformat_as_grad,&
-       ifformat_as_pot, ifformat_as_resample,&
+       ifformat_as_promolecular, ifformat_as_core, ifformat_as_resample,&
+       ifformat_as_ft_x,ifformat_as_ft_y,ifformat_as_ft_z,ifformat_as_ft_xx,&
+       ifformat_as_ft_xy,ifformat_as_ft_xz,ifformat_as_ft_yy,ifformat_as_ft_yz,&
+       ifformat_as_ft_zz,ifformat_as_ft_grad,ifformat_as_ft_lap,ifformat_as_ft_pot,&
        ifformat_as_clm, ifformat_as_clm_sub, ifformat_as_ghost, &
        ifformat_copy, ifformat_promolecular, ifformat_promolecular_fragment
     use hashmod, only: hash
@@ -585,8 +587,13 @@ module subroutine field_new(f,seed,c,id,sptr,errmsg,ti)
        end if
        f%name = "<generated>, grid: " // trim(seed%expr)
 
-    elseif (seed%iff == ifformat_copy .or. seed%iff == ifformat_as_lap .or.&
-       seed%iff == ifformat_as_pot .or. seed%iff == ifformat_as_grad .or. &
+    elseif (seed%iff == ifformat_copy .or. seed%iff == ifformat_as_ft_x .or.&
+       seed%iff == ifformat_as_ft_y .or. seed%iff == ifformat_as_ft_z .or. &
+       seed%iff == ifformat_as_ft_xx .or. seed%iff == ifformat_as_ft_xy .or. &
+       seed%iff == ifformat_as_ft_xz .or. seed%iff == ifformat_as_ft_yy .or. &
+       seed%iff == ifformat_as_ft_yz .or. seed%iff == ifformat_as_ft_zz .or. &
+       seed%iff == ifformat_as_ft_grad .or. seed%iff == ifformat_as_ft_lap .or. &
+       seed%iff == ifformat_as_ft_pot .or.&
        seed%iff == ifformat_as_clm .or. seed%iff == ifformat_as_clm_sub .or.&
        seed%iff == ifformat_as_resample) then
        errmsg = "error in file format for field_new"
@@ -686,8 +693,10 @@ module subroutine load_as_fftgrid(f,c,id,name,g,ityp,isry_,n)
     use grid3mod, only: grid3
     use fragmentmod, only: fragment
     use tools_io, only: ferror, faterr
-    use param, only: ifformat_as_lap, ifformat_as_grad, ifformat_as_pot,&
-       ifformat_as_hxx1, ifformat_as_hxx2, ifformat_as_hxx3, ifformat_as_resample
+    use param, only: ifformat_as_ft_x,ifformat_as_ft_y,ifformat_as_ft_z,ifformat_as_ft_xx,&
+       ifformat_as_ft_xy,ifformat_as_ft_xz,ifformat_as_ft_yy,ifformat_as_ft_yz,&
+       ifformat_as_ft_zz,ifformat_as_ft_grad,ifformat_as_ft_lap,ifformat_as_ft_pot,&
+       ifformat_as_resample
     class(field), intent(inout) :: f !< Input/output field
     type(crystal), intent(in), target :: c
     integer, intent(in) :: id
@@ -712,20 +721,10 @@ module subroutine load_as_fftgrid(f,c,id,name,g,ityp,isry_,n)
     f%isinit = .true.
     f%type = type_grid
     if (.not.allocated(f%grid)) allocate(f%grid)
-    if (ityp == ifformat_as_lap) then
-       call f%grid%laplacian_hxx(g,0)
-    elseif (ityp == ifformat_as_grad) then
-       call f%grid%gradrho(g)
-    elseif (ityp == ifformat_as_pot) then
-       call f%grid%pot(g,isry)
-    elseif (ityp == ifformat_as_hxx1) then
-       call f%grid%laplacian_hxx(g,1)
-    elseif (ityp == ifformat_as_hxx2) then
-       call f%grid%laplacian_hxx(g,2)
-    elseif (ityp == ifformat_as_hxx3) then
-       call f%grid%laplacian_hxx(g,3)
-    elseif (ityp == ifformat_as_resample) then
+    if (ityp == ifformat_as_resample) then
        call f%grid%resample(g,n)
+    else
+       call f%grid%fft(g,ityp)
     end if
     f%numerical = .false.
     f%exact = .false.

src/fieldseedmod@proc.f90

@@ -66,10 +66,13 @@ module subroutine fieldseed_parse(f,line,withoptions,lp0)
        ifformat_vasp, ifformat_vaspnov, ifformat_qub, ifformat_xsf, ifformat_elkgrid,&
        ifformat_siestagrid, ifformat_fplogrid, ifformat_dftb, ifformat_pwc,&
        ifformat_wfn, ifformat_wfx, ifformat_fchk,&
-       ifformat_molden, ifformat_as, ifformat_as_promolecular, ifformat_as_core, ifformat_as_lap,&
-       ifformat_as_resample,&
-       ifformat_as_grad, ifformat_as_pot, ifformat_as_clm, ifformat_as_clm_sub, ifformat_copy, &
-       ifformat_promolecular, ifformat_promolecular_fragment, ifformat_as_ghost
+       ifformat_molden, ifformat_as, ifformat_as_promolecular, ifformat_as_core,&
+       ifformat_as_resample, ifformat_as_clm, ifformat_as_clm_sub, ifformat_copy,&
+       ifformat_promolecular, ifformat_promolecular_fragment, ifformat_as_ghost,&
+       ifformat_as_ft_x, ifformat_as_ft_y, ifformat_as_ft_z, ifformat_as_ft_xx,&
+       ifformat_as_ft_xy, ifformat_as_ft_xz, ifformat_as_ft_yy, ifformat_as_ft_yz,&
+       ifformat_as_ft_zz, ifformat_as_ft_grad, ifformat_as_ft_lap, ifformat_as_ft_pot
+
     class(fieldseed), intent(inout) :: f
     character*(*) :: line
     logical, intent(in) :: withoptions
@@ -323,13 +326,32 @@ module subroutine fieldseed_parse(f,line,withoptions,lp0)
                 return
              end if
           end if
-       elseif (equal(lword,"lap") .or. equal(lword,"grad") .or. equal(lword,"pot")) then
-          if (equal(lword,"lap")) then
-             f%iff = ifformat_as_lap
-          elseif (equal(lword,"grad")) then
-             f%iff = ifformat_as_grad
-          else
-             f%iff = ifformat_as_pot
+       elseif (equal(lword,"fft")) then
+          call read_next_as_word()
+          if (equal(lword,"gx")) then
+             f%iff = ifformat_as_ft_x
+          elseif (equal(lword,"gy")) then
+             f%iff = ifformat_as_ft_y
+          elseif (equal(lword,"gz")) then
+             f%iff = ifformat_as_ft_z
+          elseif (equal(lword,"hxx")) then
+             f%iff = ifformat_as_ft_xx
+          elseif (equal(lword,"hxy")) then
+             f%iff = ifformat_as_ft_xy
+          elseif (equal(lword,"hxz")) then
+             f%iff = ifformat_as_ft_xz
+          elseif (equal(lword,"hyy")) then
+             f%iff = ifformat_as_ft_yy
+          elseif (equal(lword,"hyz")) then
+             f%iff = ifformat_as_ft_yz
+          elseif (equal(lword,"hzz")) then
+             f%iff = ifformat_as_ft_zz
+          elseif (equal(lword,"gmod")) then
+             f%iff = ifformat_as_ft_grad
+          elseif (equal(lword,"lap")) then
+             f%iff = ifformat_as_ft_lap
+          elseif (equal(lword,"pot")) then
+             f%iff = ifformat_as_ft_pot
           end if
           call read_next_as_word()
           if (len_trim(word) < 1) then
@@ -338,7 +360,7 @@ module subroutine fieldseed_parse(f,line,withoptions,lp0)
              return
           end if
           f%ids = word
-          if (f%iff == ifformat_as_pot) then
+          if (f%iff == ifformat_as_ft_pot) then
              call read_next_as_word()
              if (equal(lword,"ry") .or. equal(lword,"rydberg")) then
                 f%isry = .true.

src/grid3mod.f90

@@ -106,9 +106,7 @@ module grid3mod
      procedure :: read_wannier_chk !< qe/wannier info from chk file
      procedure :: interp !< interpolate the grid at an arbitrary point
      procedure :: grinterp_smr !< interpolate with the smoothrho method
-     procedure :: laplacian_hxx !< grid3 as the Laplacian or Hessian diagonal of another grid3
-     procedure :: pot !< grid3 as the potential generated by another grid3
-     procedure :: gradrho !< grid3 as the gradrho of another grid3
+     procedure :: fft !< grid3 as the FFT of another grid3
      procedure :: resample !< grid3 as a Fourier resampling of another grid3
      procedure :: rotate_qe_evc !< write U-rotated scratch files using QE evc file
      procedure :: get_qe_wnr !< build a Wannier function from Bloch coeffs (pre-open, parallel)
@@ -260,20 +258,11 @@ module subroutine grinterp_smr(f,xi,y,yp,ypp)
        real*8, intent(out) :: yp(3) !< First derivative
        real*8, intent(out) :: ypp(3,3) !< Second derivative
      end subroutine grinterp_smr
-     module subroutine laplacian_hxx(flap,frho,ix)
-       class(grid3), intent(inout) :: flap
-       type(grid3), intent(in) :: frho
-       integer, intent(in) :: ix
-     end subroutine laplacian_hxx
-     module subroutine gradrho(fgrho,frho)
-       class(grid3), intent(inout) :: fgrho
-       type(grid3), intent(in) :: frho
-     end subroutine gradrho
-     module subroutine pot(fpot,frho,isry)
-       class(grid3), intent(inout) :: fpot
-       type(grid3), intent(in) :: frho
-       logical, intent(in) :: isry
-     end subroutine pot
+     module subroutine fft(fnew,fold,iff)
+       class(grid3), intent(inout) :: fnew
+       type(grid3), intent(in) :: fold
+       integer, intent(in) :: iff
+     end subroutine fft
      module subroutine resample(frs,frho,n2)
        class(grid3), intent(inout) :: frs
        type(grid3), intent(in) :: frho