dump_semilocal_potentials Subroutine

private subroutine dump_semilocal_potentials(xf, ps)

Uses

    • xmlf90_wxml

Arguments

Type IntentOptional Attributes Name
type(xmlf_t), intent(inout) :: xf
type(ps_t), intent(in), target :: ps

Contents


Source Code

subroutine dump_semilocal_potentials(xf,ps)

  use xmlf90_wxml

  type(xmlf_t), intent(inout) :: xf
  type(ps_t), intent(in), target :: ps

  type(semilocal_t), pointer :: slp
  type(slps_t), pointer :: slvp
  type(Grid_t)            :: parent_grid
  integer :: i, j, set

  slp => ps%semilocal
  do while (associated(slp))
     set = slp%set
     call xml_NewElement(xf,"semilocal-potentials")
     if (set /= SET_NULL) then
        ! Group set was specified
        call my_add_attribute(xf,"set",str_of_set(set))
     else
        call die("Set not specified in SemiLocalPotentials block")
     endif
     call dump_annotation(xf,slp%annotation)
     if (initialized(slp%grid)) then
        parent_grid = slp%grid
        call dump_grid(xf,slp%grid)
     else
        parent_grid = ps%global_grid
     endif
     slvp => slp%pot
     do while (associated(slvp))
        call xml_NewElement(xf,"slps")
        call my_add_attribute(xf,"n",str(slvp%n))
        call my_add_attribute(xf,"l",slvp%l)
        call my_add_attribute(xf,"rc",str(slvp%rc))
        ! If eref has a physical value, output it
        if (slvp%eref < 0.1*huge(1.0_dp)) then
           call my_add_attribute(xf,"eref",str(slvp%eref))
        endif
        call my_add_attribute(xf,"flavor",slvp%flavor)
        if (set == SET_LJ) then
           call my_add_attribute(xf,"j",str(slvp%j,format="(f3.1)"))
        endif
        call dump_radfunc(xf,slvp%V,parent_grid)
        call xml_EndElement(xf,"slps")
        slvp => slvp%next
     enddo
     call xml_EndElement(xf,"semilocal-potentials")
     slp => slp%next
  enddo
  call delete(parent_grid)
end subroutine dump_semilocal_potentials