GitLab

make doc will now generate html&latex documentation

This commit also provides helper routines to write out data into out.xml.
Nothing is tested yet. The routines might be horribly wrong.

For very simple test systems fleur can now use the inp.xml file
as an input. Note, however, that the functionality is still
very incomplete. Therefore, preliminary fleur has to be invoked
with -xmlInput to make use of inp.xml.

Besides the feature incompleteness it is expected that there are
still some bugs in loading inp.xml. So far it is
only tested for Si and Fe. For Fe a small deviation from the
reference total energy is observed (0.03 mHtr), the magnetic
moments are off by 0.003. The cause is yet unknown.

With this commit the file FleurInputSchema.xsd is created whenever
a new inp.xml file is generated. Note that the recipe for changing
the Schema file is found as a comment in io/xml/dropInputSchema.c.

Besides the conventional input, the new inpgen now also generates an
inp.xml file containing all required data to start a calculation. The
commit also includes additional command line parameters for inpgen:

   "-explicit": This writes k-points, symmetry operations, and the Bravais
                matrix explicitly into the inp.xml file.
   "-noXML":    This switches of the generation of the inp.xml file.

This commit introduces the new chkmt.f90. Besides some exceptions this
new routine should yield the same results as the old one. With a runtime
scaling of O(N_atoms) it overcomes the bad O(N_atoms^4) scaling of the
old pendant.

Based on v0.26 hybrid branch