I use this variable to write out the comment from the
input file to out.xml.

Also in this commit: Enabled output of program version to out.xml.

Note that there are still some known issues:

1. Possibly incorrect data for energy parameters, LOs
2. Incomplete data: electron configuration, comment
3. Not neccessarily explicit data: Bravais matrix

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

Note that there are still bugs.

Note that there are still bugs.

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.

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.

Markus Betzinger authored Apr 26, 2016 and Ingo Meyer committed Apr 26, 2016

Based on v0.26 hybrid branch