- 27 Jul, 2017 2 commits
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Gregor Michalicek authored
This is activated by using the inpgen command line switch "-electronConfig"
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Gregor Michalicek authored
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- 26 Jul, 2017 3 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Uliana Alekseeva authored
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- 25 Jul, 2017 6 commits
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Gregor Michalicek authored
Note: The temporary usage of the optional mpi argument in stepf still has to be removed.
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Gregor Michalicek authored
This is one more step towards using the parallelized calculation of the stepfunction in the inp.xml code path.
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Gregor Michalicek authored
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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Gregor Michalicek authored
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- 24 Jul, 2017 3 commits
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Gregor Michalicek authored
This is the first step to enable the parallelization for parts of this code as it is provided by Uliana.
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Gregor Michalicek authored
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Uliana Alekseeva authored
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- 20 Jul, 2017 1 commit
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Uliana Alekseeva authored
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- 19 Jul, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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Uliana Alekseeva authored
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- 18 Jul, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 14 Jul, 2017 2 commits
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Gregor Michalicek authored
The array rme had 8 dimensions. This is only allowed by compilers that implement this Fortran 2008 feature. Other compilers only allow 7 dimensions. I splitted this array into the three arrays rmeA, rmeB, and rmeC, which all have 7 dimensions. I hope this fixes the problem.
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Gregor Michalicek authored
I adapted Roman's code slightly such that it fits into the new fleur version. Nothing is tested yet, so testing and polishing still needs to be done.
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- 13 Jul, 2017 3 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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- 12 Jul, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
This is not yet tested.
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Uliana Alekseeva authored
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- 11 Jul, 2017 1 commit
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Uliana Alekseeva authored
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- 10 Jul, 2017 2 commits
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Gregor Michalicek authored
...we have no idea why it was in there. But tests should not ignore warnings.
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Gregor Michalicek authored
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- 09 Jul, 2017 1 commit
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Gregor Michalicek authored
Due to the elimination of variables some statements appeared redundantly. I removed them.
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- 06 Jul, 2017 1 commit
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Uliana Alekseeva authored
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- 05 Jul, 2017 2 commits
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Gregor Michalicek authored
valgrind reports that some uninitialized bytes are in a buffer to be written out to cdn.hdf. The bytes surely are in that part of the buffer that does not contain relevant data. To me The reported line for the error source is the close operation for the file. Therefore it is not clear whether this originates from fleur or from HDF5. I can only identify that this appeared while writing out the stars. Therefore I initialized every associated array that did not seem to be initialized before setting the relevant elements to certain values. I had to start valgrind with --num-callers=25 to see at least the fleur context for the reported missing initializations.
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Gregor Michalicek authored
...but Lord Valgrind demands that I correct them. :)
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- 04 Jul, 2017 2 commits
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Gregor Michalicek authored
It seems to work now for at least one system
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Gregor Michalicek authored
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- 03 Jul, 2017 3 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Esepecially jij%nmagn was already needed in rw_noco which is called in a subroutine of dimens. Therefor it has to be initialized before dimens is called. I hope there are no side effects of this relocation.
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Daniel Wortmann authored
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