Type | Intent | Optional | Attributes | Name | ||
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integer, | intent(in) | :: | unit |
Unit for output |
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class(structure_type), | intent(in) | :: | mol |
Molecular structure data |
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class(d3_model), | intent(in) | :: | disp |
Dispersion model |
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