- 01 Mar, 2018 2 commits
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Gregor Michalicek authored
For this cdn_mt/abcof.F90 and cdn_mt/abclocdn.F90 had to be adapted to feature the needed functionality. toPulay is still available in the code but never called.
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Gregor Michalicek authored
...to allow compilation on older Intel compilers.
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- 28 Feb, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 27 Feb, 2018 1 commit
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Daniel Wortmann authored
Cleanup and bugfixes are required.
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- 26 Feb, 2018 1 commit
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Daniel Wortmann authored
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- 20 Feb, 2018 2 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
a) Second spin for force a8 was wrong b) LO contribution to force_a21 was wrong
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- 15 Feb, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 14 Feb, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
The OMP parallelization yielded wrong results for the vtl array with the ifort 18 compiler.
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- 13 Feb, 2018 1 commit
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Gregor Michalicek authored
...it was an error before.
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- 08 Feb, 2018 2 commits
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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- 06 Feb, 2018 2 commits
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Gregor Michalicek authored
This is done by replacing the parallelizationParameters XML element by a more sophisticated parallelSetup section in out.xml
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Gregor Michalicek authored
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- 26 Jan, 2018 1 commit
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Gregor Michalicek authored
Replace broyden2 by broyden agein until the problem with continuous restart are understood and solved
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- 19 Jan, 2018 1 commit
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Daniel Wortmann authored
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- 18 Jan, 2018 3 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
Added diagonalization switch that does not do any diagonalization but simple outputs the matrix for debugging...
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- 17 Jan, 2018 1 commit
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Gregor Michalicek authored
The continuous restartability still does not seem to work correctly.
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- 16 Jan, 2018 4 commits
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Gregor Michalicek authored
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Jens Bröder authored
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Gregor Michalicek authored
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Jens Bröder authored
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- 15 Jan, 2018 5 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
The problem was due to several variables not being declared as private in an OpenMP loop. The bug was introduced in commit b065f991. Sorry for that! ;)
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Daniel Wortmann authored
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Daniel Wortmann authored
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Uliana Alekseeva authored
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- 12 Jan, 2018 1 commit
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Gregor Michalicek authored
This implies the reduction of required metric calls in the broyden code path from 4 to 2. This is now equivalent to the number of metric calls in the old broyden code path.
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- 11 Jan, 2018 1 commit
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Gregor Michalicek authored
This is not yet fully functional and not yet activated in the code. To activate it the broyden call in "mix" has to be replaced by a broyden2 call.
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- 09 Jan, 2018 1 commit
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Daniel Wortmann authored
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- 03 Jan, 2018 2 commits
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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- 22 Dec, 2017 1 commit
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Daniel Wortmann authored
Update .gitlab-ci.yml, Removed PGI-compiler as it currently can not compile FLEUR and I do not want to get an email about this every night
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- 13 Dec, 2017 2 commits
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Gregor Michalicek authored
The OpenMP SIMD instructions made problems on ifort 12 and ifort 15. We have to introduce a filter to exclude these compilers from respective code sections. The instructions were introduced in commit 97ef6a4d.
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Uliana Alekseeva authored
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