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XML output is still missing

- made l_zref a local variable no longer in type sym
- changed the setup of the parallelization (mpi/mpimakegroups is obsolete)
- added new command line switches yet to be documented :-)

This is currently used to switch off optimization for some files

I put the resetIterationDependentTimers call to the beginning of
each iteration. This should provide correct timings in
juDFT_times if a single iteration is performed. Right now, the
iteration dependent times in juDFT_times are not cumulated over
the iterations. Only the total runtime is for all iterations.
The other times are only for the last iteration performed.

If the timings for each iteration are relevant they can be
found in the out.xml file.

Removed ELPA from jureca configuration (needs fixing)

...to make inpgen compilable again after the last commit.

issue a warning if the stack is limited

This might otherwise take a long time and is serial!

At some places input files for the input file generator lead
to "output conversion errors" in the debug version of inpgen, i.e.,
instead of numbers something like *** was written out. This happened
if the input contained too many atoms or the unit cell was too
long in one of the dimensions. I added a few digits to the output
at the respective places to overcome this problem.

class(*) variables that generate segfaults.

For large unit cells it could happen that an invalid k-point mesh was
generated. This is now corrected in terms of a postprocessing step
in init/divi.f. I hope this does not damage anything.

In brzone2 the IBZ is constructed with a different algorithm in comparison
to brzone. The outcome is that the corners and faces of the IBZ are provided
in a differnt order. Note that there is no clear order for these lists
predefined. The k-point mesh generated by kpttet slighly relies on the order
of the faces and corners. So the usage of brzone2 lead to the generation of
a slighly different but also correct k-point mesh.

The energy mesh in the DOS.1 file depends on the k-point mesh. Thus the
energy grepped for in the CuDOSXML test had to be adapted to the new mesh.

The threshold was used at several places to decide whether two values
are identical, on which side of a plane a point lies, and so on. The
strict value before lead to problems as some points were not considered
to be identical due to numerical reasons, although they were meant to
be identical. The larger threshold now solves the problems.

However, if more problems like this arise it should be checked whether
the threshold has to have different values at different places in the
code. Also additional code may be required to treat certain cases in
a special way.

The Broyden mixing for the density matrix was broken because
in the routine main/mix.F90 one of the two calls to brysh1 was wrong.
In both calls the old density matrix was passed to brysh1, but in
one of the calls this should be the new density matrix. This is
corrected now.

An error occured because an FFT mesh size had too large prime factors.
This lead to too small array sizes in math/cfft.F. Gustav had a
version of this routine in which this error was already fixed. I
pasted his changes to math/cfft.F.

The debug version of fleur coplained that some variable
was not initialized. This was due to a code path invoked by
a bad conventional inp file. Nevertheless I added the
missing initialization.

Added debug option to configure script
TODO:
ELPA version on JURECA can not be used. Interface of ELPA is changed :-(

nbsz determines the size of the region in reciprocal space considered
to construct the IBZ. Up to now this variable was set to 3 in julia.f.
But this value is not necessarily save. We now calculate a save but
also conservative value for this now local valiable nbszLocal in
brzone2.f90.

Also in this commit: Added build.* to .gitignore.

This commit and the 2 before made init/brzone2.f90 faster by
introducing or tightening constraints to filter out possible
boundary planes of the IBZ at an early stage of the algorithm.

I hope I didn't go too far.

Since the routine brzone featured many bugs that occured in special
cases I now reprogrammed the functionality of the routine in the
new subroutine brzone2. The new algorithm is simpler and should
be less vulnerable to the mentioned special cases. It also is slightly
slower. The new routine takes about 2 seconds.

By commenting the new routine out and the old one in both algorithms
can directly be interchanged.

configure.sh script is doing part of the job now
more details should be found in README (later :-) )