Added Fortran to_cube

bin/to_ezfio.py

@@ -111,8 +111,10 @@ def write_ezfioFile(res,filename):
   ezfio.mo_basis_mo_tot_num = mo_tot_num
 
   MoTag = res.mo_types[-1]
-  if res.occ_num.keys != []:
+  try:
     ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
+  except:
+    pass
 
   mo = res.mo_sets[MoTag]
   if len(mo) < mo_tot_num:
@@ -177,7 +179,7 @@ def write_ezfioFile(res,filename):
 
 
   ezfio.compute_eplf = True
-  for i in "density density_lapl elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split():
+  for i in "density density_lapl elf elf_grad eplf_lapl density_grad elf_grad elf_lapl eplf_grad".split():
     exec "ezfio.compute_%s = False" % i
 
 write_ezfioFile(file,firstArg+".ezfio")

src/Makefile

@@ -3,8 +3,9 @@ include ../make.config
 SRC=
 OBJ=
 
-eplf: main
+eplf: main to_cube
 	mv main ../bin/eplf
+	mv to_cube ../bin/
 
 include irpf90.make
 

src/ezfio_interface.irp.f

@@ -30,6 +30,15 @@ data = [ \
 ("compute_density"                 , "logical"       , ""                      ),
 ("compute_density_grad"            , "logical"       , ""                      ),
 ("compute_density_lapl"            , "logical"       , ""                      ),
+("grid_data_eplf"                  , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
+("grid_data_eplf_grad"             , "real"          , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
+("grid_data_eplf_lapl"             , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
+("grid_data_elf"                   , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
+("grid_data_elf_grad"              , "real"          , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
+("grid_data_elf_lapl"              , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
+("grid_data_density"               , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
+("grid_data_density_grad"          , "real"          , "(grid_x_num,grid_y_num,grid_z_num,4)" ),
+("grid_data_density_lapl"          , "real"          , "(grid_x_num,grid_y_num,grid_z_num)" ),
 ]
 
 data_no_set = [\
@@ -95,12 +104,12 @@ subroutine get_$X(res)
 end
 
 subroutine set_$X(res)
- $T :: res$D
  implicit none
+ $T :: res$D
  integer :: ierr
  logical :: exists
-!$OMP CRITICAL (ezfio_critical)
  PROVIDE ezfio_filename
+!$OMP CRITICAL (ezfio_critical)
  if (mpi_master) then
    call ezfio_set_$X(res)
  endif

src/grid.irp.f

@@ -220,27 +220,6 @@ END_PROVIDER
 
 END_PROVIDER
 
-subroutine set_grid_data_$X(buffer)
- real   :: buffer(grid_x_num,grid_y_num,grid_z_num)
- if (mpi_master) then
-   call ezfio_set_grid_data_$X(buffer)
- endif
-end
-
-subroutine set_grid_data_$X_grad(buffer)
- real   :: buffer(grid_x_num,grid_y_num,grid_z_num,4)
- if (mpi_master) then
-   call ezfio_set_grid_data_$X_grad(buffer)
- endif
-end
-
-subroutine set_grid_data_$X_lapl(buffer)
- real   :: buffer(grid_x_num,grid_y_num,grid_z_num)
- if (mpi_master) then
-   call ezfio_set_grid_data_$X_lapl(buffer)
- endif
-end
-
 SUBST [ X ]
  eplf;;
  elf;;

src/to_cube.irp.f

@@ -5,38 +5,58 @@ program to_cube
   integer :: l
   integer :: ix, iy, iz
   integer :: iargc
-  character*(32) :: filename
-  character*(32) :: grid_type
+  character*(128) :: filename
+  character*(128) :: grid_type
+  real, allocatable :: grid4D(:,:,:,:)
+  real, allocatable :: grid3D(:,:,:)
 
-  if (iragc() /= 2) then
-     print *,  'usage: to_cube ',trim(filename), trim(grid_type)
-     stop 1
-  endif
-  call getarg(1,filename)
-  call getarg(2,grid_type)
   if (.not.mpi_master) then
    return
   endif
-  open(unit=99,file=grid_cube_filename,status='UNKNOWN',action='WRITE')
-  write (99,*) 'Cube File'
-  write (99,*) 'Analytical EPLF grid'
-  write (99,10) nucl_num,(grid_eplf_origin(i), i=1,3)
-  write (99,10) grid_eplf_x_num, grid_eplf_step(1), 0., 0.
-  write (99,10) grid_eplf_y_num, 0., grid_eplf_step(2), 0.
-  write (99,10) grid_eplf_z_num, 0., 0., grid_eplf_step(3)
+  if (iargc() /= 2) then
+    print *,  'usage: to_cube filename grid_type'
+    stop 1
+  endif
+  call getarg(2,grid_type)
+  filename = trim(ezfio_filename)//'_'//trim(grid_type)//'.cube'
+  open(unit=90,file=filename,status='UNKNOWN')
+  write (90,*) 'Cube File'
+  write (90,*) trim(ezfio_filename), ' ', trim(grid_type)
+  write (90,10) nucl_num,(grid_origin(i), i=1,3)
+  write (90,10) grid_x_num, grid_step(1), 0., 0.
+  write (90,10) grid_y_num, 0., grid_step(2), 0.
+  write (90,10) grid_z_num, 0., 0., grid_step(3)
   do i=1,nucl_num
-   write (99,11) integer(nucl_charge(i)), nucl_charge(i),
+   write (90,11) int(nucl_charge(i)), nucl_charge(i), &
    (nucl_coord(i,l),l=1,3)
   enddo
-  do ix = 1, grid_eplf_x_num
-   do iy = 1, grid_eplf_y_num
-     write (99,20) (grid_eplf(ix,iy,iz), iz=1, grid_eplf_z_num)
+  BEGIN_TEMPLATE
+  if (trim(grid_type) == '$X') then
+   allocate (grid$DimD(grid_x_num,grid_y_num,grid_z_num $D))
+   call get_grid_data_$X(grid$DimD)
+   do ix = 1, grid_x_num
+    do iy = 1, grid_y_num
+     write (90,20) (grid$DimD(ix,iy,iz $D), iz=1, grid_z_num)
+    enddo
    enddo
-  enddo
+   deallocate(grid$DimD)
+  endif
+  SUBST [ X, Dim, D ]
+   eplf; 3; ;;
+   density;3; ;;
+   density_lapl;3; ;;
+   elf;3; ;;
+   eplf_lapl;3; ;;
+   elf_lapl;3; ;;
+   elf_grad;4;,4;;
+   density_grad;4;,4;;
+   elf_grad;4;,4;;
+   eplf_grad;4;,4;;
+  END_TEMPLATE
   10   format (2X,I3,3(2X,F10.6))
   11   format (2X,I3,4(2X,F10.6))
   20   format (6(E13.5))
-  close(99)
+  close(90)
 
 end