GitLab

The elimination of the wkf2 file for cdn_hdf calculations
is not yet part of this commit.

...hope it doesn't break anything. HDF5 replacement of stars file
is not yet implemented.

...relevant if many stars are used.

Also in this commit: Fixed a few problems due to the last
commit introducing init/checks.F90. There are still problems
remaining. The code does not compile at the moment.

eig-file/data IO is broken and hence the version is not useful yet.

The problem was that in certain situations the origin was identified
as a corner point of the IBZ while it actually was not. It is not a
corner point if less than 3 faces of the IBZ feature this point.

removed: weight, natd, nkpts,nkptd

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.

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.

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.

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.

...and a small initialization in init/inped.F90.

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

This is a bug fix in response to the GitLab issue #49.

XML-Codepath has to be adjusted

git version to the executable. This is done by cmake generating a file
init/compileinfo.h with the required data. This file is included in init/compile_descr.F90 and
ignored by git.

...in collaboration with Uliana.

Time reversal symmetry is exploited to increase the number of symmetry
operations used for the generation of the Brillouin zone iff no inversion
symmetry is present. So far the inverse of each symmetry operation was
added, ignoring translation vectors. However, this could lead to further
identity symmetry operations which caused problems as this matrix has
to be excluded for several code parts.

The fix was developed in collaboration with D. Wortmann.

This fixes nothing.

I don't know whether I fixed this in the right code section or
if another code section would have been more appropriate.

This could lead to a faulty internal default enpara.

The missing initialization resulted in a failure in the PTO-SOC
test when debug options were used in the compile process.

Tests added: CuBandXML, CuDOSXML.

CuDOSXML does not yet pass.