- 27 Jan, 2017 1 commit
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Gregor Michalicek authored
Note: There is a change in this commit that may or may not fix or produce a bug that might be there or not: The rhc array in the subroutine signature of cored was missing the spin dimension that it has in cdngen. This is now corrected and the array is now correctly filled in cored. It is unclear if this changes the behavior of the code at some place. It might have an effect in cdnovlp as this array also goes there.
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- 26 Jan, 2017 5 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
in maschine.sh no modules are loaded and no env variables are set, this breaks in case cmake is called later from make. Instead machine specific config files are copied.
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Daniel Wortmann authored
apws has to be compiled without optimization on new intel compiler
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- 25 Jan, 2017 1 commit
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Gregor Michalicek authored
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- 24 Jan, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 23 Jan, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The numbering scheme of the old densities changed. It now represents the last two digits of the overall iteration. Not just of the iteration of the current run.
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- 20 Jan, 2017 2 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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- 19 Jan, 2017 3 commits
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Gregor Michalicek authored
The interface is by far not yet complete. Up to now the charge density I/O operations in main/vgen.F90 are wrapped.
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 18 Jan, 2017 4 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
qpw_to_nmt. This variable should be added to xml-Schema!
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Gregor Michalicek authored
...this was due to one of the last commits.
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ssh://fleur-git/fleurDaniel Wortmann authored
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- 17 Jan, 2017 6 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...it was broken after the last commit. Don't know if it can be trusted at the moment.
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Daniel Wortmann authored
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Daniel Wortmann authored
removed: weight, natd, nkpts,nkptd
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Daniel Wortmann authored
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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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