ascii_atomic_radii Subroutine

public subroutine ascii_atomic_radii(unit, mol, disp)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: unit

Unit for output

class(structure_type), intent(in) :: mol

Molecular structure data

class(d3_model), intent(in) :: disp

Dispersion model


Source Code

subroutine ascii_atomic_radii(unit, mol, disp)

   !> Unit for output
   integer, intent(in) :: unit

   !> Molecular structure data
   class(structure_type), intent(in) :: mol

   !> Dispersion model
   class(d3_model), intent(in) :: disp

   integer :: isp

   write(unit, '(a,":")') "Atomic radii (in Angstrom)"
   write(unit, '(43("-"))')
   write(unit, '(a4,5x,*(1x,a10))') "Z", "R(cov)", "R(vdw)", "r4/r2"
   write(unit, '(43("-"))')
   do isp = 1, mol%nid
      write(unit, '(i4, 1x, a4, *(1x,f10.4))') &
         & mol%num(isp), mol%sym(isp), &
         & disp%rcov(isp)*autoaa, disp%rvdw(isp, isp)*autoaa/2, &
         & disp%r4r2(isp)*autoaa
   end do
   write(unit, '(43("-"))')

end subroutine ascii_atomic_radii