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.

The preconditioner already improves the convergence of Cu and Fe files, but the starting distance is higher than for the older fleur version and tests run up to test 7 only (does not fail, but hangs).

in potden: introduce subroutines SpinsToChargeAndMagnetisation and ChargeAndMagnetisationToSpins
Writing preconditioned quantities to files is now substituted by passing types. This changes a lot.

...together with Miriam Hinzen.

With this bugfix my preconditioner input files should work again.

Bugfixes for LO part of Hamiltonian setup. Was broken for multiple atoms with LOs and inversion symmetry...


(cherry picked from commit 87f4143a)

...by turning chase_eig_id into a module variable

Bugfixes for LO part of Hamiltonian setup. Was broken for multiple atoms with LOs and inversion symmetry...

...together with Miriam Hinzen.

...together with Miriam Hinzen.

ChASE now works in fleur_MPI with a single MPI process and without
storage of the eigenvectors of the previous iteration.

inputSchema.h is no longer in git. Instead it is generated on the fly from cmake out of FleurInputSchema.xsd.

At the moment this variable is without function. Later it will be used as a switch between the Yukawa and Coulomb cases in the potential generation.
Since the preconditioning parameter is now stored in the input file and since both the Coulomb and Yukawa potentials are generated in a calculation with preconditioner, the switch cannot simply be based on the value of the preconditioning parameter. This is quite ugly and we might want to change this somehow later.