GitLab

With -old mode only the old inp file is generated.
Without -old mode only the new inp.xml file is generated.

Also added some checks and errors if there already is an input file present.

In setab.f There was a problem that for some use cases "scale" had to
be index in a certain way while in others in a different way. I removed
these different cases by directly multiplying the elements of the lattice
vectors a1, a2, a3 in inpgen/lattice2.f with the a, b, c parameters. For
the cases when inpgen/lattice2.f is used the scale vector now is 1.0
after the routine.

- The automatic line breaks after ?? characters are now disabled.

- Relaxation of atom positions now works as it should.
- The code also becomes clearer.

- Relaxation of atom positions should work now, but it is not yet beautiful.
   -> An unnecessary additional step function is store in cdn.hdf in this case.

This is surely still buggy. ...not as buggy as the last commit.
...There is light at the end of the tunnel.

...still very buggy.

- if inp or inp.xml file is present take it and be happy
- if both are present, give an error unless -xml option is given
- if none is present stop (before opening files)

There are still bugs. Probably many bugs.

Also: Replaced the -dd command line switch bei -delden. This
is done because there also is the -sd command line switch and
densities should not be deleted by accident.

The feature is used by invoking fleur with -hdf_cdn -dd a-b
to delete all densities with index between a and b. Using
-dd a only deletes density a.

Note: The required space for the densities will not yet be given
back to the system. The size of the file stays the same. A
solution to this problem may be the usage of the tool h5repack.
It should be available everywhere.