- 17 Jan, 2017 1 commit
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Daniel Wortmann authored
XML output is still missing
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- 16 Jan, 2017 1 commit
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Daniel Wortmann authored
- made l_zref a local variable no longer in type sym - changed the setup of the parallelization (mpi/mpimakegroups is obsolete) - added new command line switches yet to be documented :-)
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- 13 Jan, 2017 3 commits
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Daniel Wortmann authored
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ssh://fleur-git/fleurDaniel Wortmann authored
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Daniel Wortmann authored
This is currently used to switch off optimization for some files
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- 05 Jan, 2017 1 commit
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Gregor Michalicek authored
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.
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- 22 Dec, 2016 1 commit
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Uliana Alekseeva authored
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- 21 Dec, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
Removed ELPA from jureca configuration (needs fixing)
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- 20 Dec, 2016 2 commits
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Gregor Michalicek authored
...to make inpgen compilable again after the last commit.
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Daniel Wortmann authored
issue a warning if the stack is limited
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- 15 Dec, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
This might otherwise take a long time and is serial!
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- 14 Dec, 2016 2 commits
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Gregor Michalicek authored
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.
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Daniel Wortmann authored
class(*) variables that generate segfaults.
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- 13 Dec, 2016 2 commits
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Gregor Michalicek authored
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.
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Gregor Michalicek authored
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.
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- 08 Dec, 2016 1 commit
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Gregor Michalicek authored
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- 07 Dec, 2016 1 commit
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Gregor Michalicek authored
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- 01 Dec, 2016 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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.
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Daniel Wortmann authored
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- 30 Nov, 2016 3 commits
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Gregor Michalicek authored
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.
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 25 Nov, 2016 6 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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.
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Gregor Michalicek authored
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.
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
Added debug option to configure script TODO: ELPA version on JURECA can not be used. Interface of ELPA is changed :-(
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- 24 Nov, 2016 4 commits
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Gregor Michalicek authored
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.
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Gregor Michalicek authored
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.
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 23 Nov, 2016 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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.
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- 16 Nov, 2016 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
configure.sh script is doing part of the job now more details should be found in README (later :-) )
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- 14 Nov, 2016 1 commit
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Daniel Wortmann authored
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