diff --git a/src/mctc/io/write/turbomole.f90 b/src/mctc/io/write/turbomole.f90 index b666d156..9fe110df 100644 --- a/src/mctc/io/write/turbomole.f90 +++ b/src/mctc/io/write/turbomole.f90 @@ -28,15 +28,25 @@ subroutine write_coord(mol, unit) class(structure_type), intent(in) :: mol integer, intent(in) :: unit integer :: iat, ilt, npbc + logical :: expo write(unit, '(a)') "$coord" - do iat = 1, mol%nat - write(unit, '(3es24.14, 6x, a)') mol%xyz(:, iat), trim(mol%sym(mol%id(iat))) - end do - write(unit, '(a, *(1x, a, "=", i0))') & - "$eht", "charge", nint(mol%charge), "unpaired", mol%uhf - write(unit, '(a, 1x, i0)') "$periodic", count(mol%periodic) + expo = maxval(self%xyz) > 1.0e+5 .or. minval(self%xyz) < -1.0e+5 + if (expo) then + do iat = 1, mol%nat + write(unit, '(3es24.14, 6x, a)') mol%xyz(:, iat), trim(mol%sym(mol%id(iat))) + end do + else + do iat = 1, mol%nat + write(unit, '(3f24.14, 6x, a)') mol%xyz(:, iat), trim(mol%sym(mol%id(iat))) + end do + end if + if (any([nint(mol%charge), mol%uhf] /= 0)) then + write(unit, '(a, *(1x, a, "=", i0))') & + "$eht", "charge", nint(mol%charge), "unpaired", mol%uhf + end if if (any(mol%periodic)) then + write(unit, '(a, 1x, i0)') "$periodic", count(mol%periodic) npbc = count(mol%periodic) if (size(mol%lattice, 2) == 3) then write(unit, '(a)') "$lattice bohr"