program export_trexio
  use trexio
  implicit none
  BEGIN_DOC
  !     Exports the wave function in TREXIO format
  END_DOC

  integer(8)                     :: f ! TREXIO file handle
  integer                        :: rc

  print *, 'TREXIO file : '//trim(trexio_filename)
  print *, ''

  if (trexio_backend == 0) then
    f = trexio_open(trexio_filename, 'w', TREXIO_HDF5)
  else if (trexio_backend == 1) then
    f = trexio_open(trexio_filename, 'w', TREXIO_TEXT)
  endif
  if (f == 0) then
    print *, 'Unable to open TREXIO file for writing'
    stop -1
  endif

  ! Nuclei
  rc = trexio_write_nucleus_num(f, nucl_num)
  call check_success(rc)

  rc = trexio_write_nucleus_charge(f, nucl_charge)
  call check_success(rc)

  rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
  call check_success(rc)

  ! Electrons
  rc = trexio_write_electron_up_num(f, elec_alpha_num)
  call check_success(rc)
!
  rc = trexio_write_electron_dn_num(f, elec_beta_num)
  call check_success(rc)

  ! Basis
!  rc = trexio_write_basis_type(f, 'Gaussian')
!  call check_success(rc)

  rc = trexio_write_basis_shell_num(f, sum(Nucl_num_shell_Aos))
  call check_success(rc)


  rc = trexio_close(f)
  call check_success(rc)

end


subroutine check_success(rc)
  use trexio
  implicit none
  integer, intent(in)            :: rc
  character*(128)                :: str
  if (rc /= TREXIO_SUCCESS) then
    call trexio_string_of_error(rc,str)
    print *, str
    stop -1
  endif
end

! -*- mode: f90 -*-