eplf/src/ezfio_interface.irp.f

BEGIN_SHELL [ /usr/bin/python ]

data = [ \
("nuclei_nucl_num"                 , "integer"       , ""                      ),
("nuclei_nucl_charge"              , "real"          , "(nucl_num)"            ),
("nuclei_nucl_coord"               , "real"          , "(nucl_num,3)"          ),
("mo_basis_mo_coef"                , "real"          , "(ao_num,mo_tot_num)" ),
("mo_basis_mo_occ"                 , "real"          , "(mo_tot_num)" ),
("electrons_elec_alpha_num"        , "integer"       , ""                      ),
("electrons_elec_beta_num"         , "integer"       , ""                      ),
("ao_basis_ao_num"                 , "integer"       , ""                      ),
("ao_basis_ao_prim_num"            , "integer"       , "(ao_num)"              ),
("ao_basis_ao_nucl"                , "integer"       , "(ao_num)"              ),
("ao_basis_ao_power"               , "integer"       , "(ao_num,3)"            ),
("ao_basis_ao_expo"                , "real"          , "(ao_num,ao_prim_num_max)" ),
("ao_basis_ao_coef"                , "real"          , "(ao_num,ao_prim_num_max)" ),
("determinants_det_num"            , "integer"       , ""                      ),
("determinants_det_coef"           , "real"          , "(det_num)"             ),
("determinants_det_occ"            , "integer"       , "(elec_alpha_num-mo_closed_num,det_num,2)" ),
("grid_point_num"                  , "integer"       , "(3)"                   ),
("grid_step_size"                  , "real"          , "(3)"                   ),
("grid_origin"                     , "real"          , "(3)"                   ),
("grid_opposite"                   , "real"          , "(3)"                   ),
("compute_eplf"                    , "logical"       , ""                      ),
("compute_eplf_grad"               , "logical"       , ""                      ),
("compute_eplf_lapl"               , "logical"       , ""                      ),
("compute_elf"                     , "logical"       , ""                      ),
("compute_elf_grad"                , "logical"       , ""                      ),
("compute_elf_lapl"                , "logical"       , ""                      ),
("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 = [\
("mo_basis_mo_tot_num"              , "integer"       , ""                      ),
("mo_basis_mo_active_num"           , "integer"       , ""                      ),
("mo_basis_mo_closed_num"           , "integer"       , ""                      ),
]

def do_subst(t0,d):
  t = t0
  t = t.replace("$X",d[0])
  t = t.replace("$T",d[1])
  t = t.replace("$D",d[2])
  if d[1].startswith("character"):
    size = d[1].split("*")[1][1:-1]
    u = "character"
  elif d[1].startswith("double precision"):
    u = d[1].replace(" ","_")
    size = "1"
  elif "*" in d[1]:
    size = "1"
    u = d[1].replace("*","")
  else:
     size = "1"
     u = d[1]
  t = t.replace("$U",u)
  if d[2] == "":
    t = t.replace("$S",size)
  else:
    if size == "1":
      t = t.replace("$S","size(res)")
    else:
      t = t.replace("$S","%s*size(res)"%(size))
  print  t
t0 = """
subroutine get_$X(res)
 implicit none
 IRP_IF MPI
  include 'mpif.h'
 IRP_ENDIF
 $T :: res$D
 integer :: ierr
 logical :: exists
!$OMP CRITICAL (ezfio_critical)
 PROVIDE ezfio_filename
 if (mpi_master) then
  call ezfio_has_$X(exists)
  if (exists) then
    call ezfio_get_$X(res)
  else
    call ezfio_set_$X(res)
  endif
 endif

 IRP_IF MPI
   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
   if (ierr /= MPI_SUCCESS) then
     call abrt(irp_here,'Unable to broadcast $X')
   endif
 IRP_ENDIF
!$OMP END CRITICAL (ezfio_critical)

end

subroutine set_$X(res)
 implicit none
 $T :: res$D
 integer :: ierr
 logical :: exists
 PROVIDE ezfio_filename
!$OMP CRITICAL (ezfio_critical)
 if (mpi_master) then
   call ezfio_set_$X(res)
 endif
!$OMP END CRITICAL (ezfio_critical)

end
"""


t1 = """
subroutine get_$X(res)
 implicit none
 IRP_IF MPI
  include 'mpif.h'
 IRP_ENDIF
 $T :: res$D
 integer :: ierr
!$OMP CRITICAL (ezfio_critical)
 PROVIDE ezfio_filename
 if (mpi_master) then
  call ezfio_get_$X(res)
 endif

 IRP_IF MPI
   call MPI_BCAST(res,$S,MPI_$U,0,MPI_COMM_WORLD,ierr)
   if (ierr /= MPI_SUCCESS) then
     call abrt(irp_here,'Unable to broadcast $X')
   endif
 IRP_ENDIF
!$OMP END CRITICAL (ezfio_critical)

end
"""

for d in data:
  do_subst(t0,d)

for d in data_no_set:
  do_subst(t1,d)

END_SHELL