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It can now be specified according to the following example:

&atom element="Na" id=11.1 name="mySodium" /

This is the first step to enable the parallelization for parts of this code
as it is provided by Uliana.

This is not yet tested.

Due to the elimination of variables some statements appeared redundantly.
I removed them.

valgrind complained.

This commit is the first of probably several similar commits that adds
missing initializations found by valgrind.

Special thanks for this commit go to Aristid Breitkreuz and Christoph Dittmann
who pushed me to trying out valgrind.

This is done to make gen_bz work with the XML code path.

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

Now the attribute minDistance is read in from the input file into
the variable input%minDistance. By default this variable is 0.0 but
it can be set to finite values in the inp.xml file. It is supposed
to be an additional optional convergence criterion to stop calculations
when they are converged.

qpw_to_nmt. This variable should be added to xml-Schema!

...this was due to one of the last commits.

...it was broken after the last commit. Don't know if it can be trusted
at the moment.

removed: weight, natd, nkpts,nkptd

Removed preprocessor switches CPP_SOC, CPP_INVERSION, CPP_APW, CPP_CORE.
Only a single fleur executable is built.

Also in this commit: Correct translations in symmetries in XML code
path to multiples of 1/3 iff they are near to it.

The whole Bravais matrix was read in, even for film calculations. But
then it overwrites dtilda, stored in the (3,3) element. This lead
to errors in the z position of atoms in films.

...after some small changes in r_inpXML.