...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.

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

with older versions of FLEUR for the SS case. However, this is somewhat strange and
might actually be an inconsistency in the old FLEUR. Must be checked more careully...

cdnovlp for the starting density and vgen_coulomb, vintcz, and vvacis.
Another modification in strgn for inversion and no z-reflection in the
film case added.

...together with Miriam Hinzen.

...also: Some code beautification in that routine

pw_w is the warped potential (with step function)
pw is the potential without the step function

Also in this commit: Slight beautification of the configure script output for ChASE.

The user is responsible for providing the required paths and libraries.

ChASE needs several libraries to be available to work.
This includes MPI, LAPACK, LIBSTDC++.

My way to let the ChASE test succeed at the moment is to invoke
the configure script with

FLEUR_LIBRARIES="-L**PATH_TO:libchase_fleur.a**;-lchase_fleur;-lstdc++" ./fleur/configure.sh IFF

...test built together with Miriam.

This is to remove false Valgrind errors due to unused parts of those arrays.

The problem was that the output variable namex wasn't set any more. Of course,
this variable is not used for most things but it is at least used in w_inpXML
which is called at several points in the code. At some point this variable
should be eliminated in the whole code.

...this also fixes the related "gained too much charge" error.

...unfortunately ifort12 ist still not happy.