Changed the defaults in atom_input.f and added some timers&stops to prevent this in future.

Note: The generated k-point mesh is either specified in the input file
for inpgen or a dumb default that is not adapted to the actual shape
of the unit cell or a possible number of k points specified in the
input file for inpgen.

plus translation is present. Now, its a pure inversion again.

I added preconditioning_param in the SCFLoopType in inp.xml as an optional parameter with default value 0.0.
It does not appear in the old input file.
Tests: a) generation of input file with default value; b) using this input file; c) using an inp.xml file with erased parameter; d) ctest. All tests (except ctests that currently also failed without this change) were OK.

...unfortunately ifort12 ist still not happy.

...I hope this was the last energy parameter IO related bugfix.

Removed jij data-type, added first implementation of further force-theorem modes, these lack tests&support in xml-shema

Changed layout of types, added first implementation of forcetheorem-type for MAE (test still missing)

DMI calculations.

...as suggested by Bernd + Stefan

...also in this commit: Some minor cleanup

The fixed bug was the ignoring of the ldaU XML element if the version number
of the inp.xml file was not 0.29. For the NiO_ldauXML test this meant that
no linear mixing was used for the density matrix.

Please note that there are still slight differences between the results
obtained with this version and the last release version. I changed the
reference value for the total energy from -3191.9717 to -3191.9707.

This commit introduces general LDA+U parameters (for mixing) to the inp.xml file.

This is done to avoid the generation of unnecessary and redundant corelevels files.

This seems to be the Valgrind complaint for inpgen for the moment.

This will surely reduce the remaining 363 Valgrind complaints for inpgen. :)