subroutine PrintOccTable() use LoggingData, only: tTruncRODump use RotateOrbsData, only: CoeffT1, EvaluesTrunc use SystemData, only: tUseHFOrbs integer :: x, i, a, b, io2 io2 = get_free_unit() open(io2, file='OccupationTable', status='unknown') x = 1 do while (x <= NoOrbs) write(io2, '(A16,A5)', advance='no') 'HF Orb En ', 'Sym' if (.not. tUseHFOrbs) then do i = x, x + 9 if (i > NoOrbs) then write(io2, *) '' exit end if if (tTruncRODump) then write(io2, '(ES16.6)', advance='no') EvaluesTrunc(i) else write(io2, '(ES16.6)', advance='no') Evalues(i) end if end do end if write(io2, *) '' do a = 1, NoOrbs b = SymLabelListInv_rot(a) if (tStoreSpinOrbs) then write(io2, '(F16.10,I5)', advance='no') ARR(a, 1), int(G1(a)%sym%S, 4) else write(io2, '(F16.10,I5)', advance='no') ARR(2 * a, 1), int(G1(2 * a)%sym%S, 4) end if do i = x, x + 9 if (i > NoOrbs) then write(io2, *) '' exit end if write(io2, '(F16.10)', advance='no') CoeffT1(b, i) end do write(io2, *) '' end do write(io2, *) '' x = x + 10 end do call neci_flush(io2) close(io2) call neci_flush(stdout) end subroutine PrintOccTable