- 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 3 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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Gregor Michalicek authored
The change was introduced in commit 5bf8da4d and this temporarily broke the result comparisons in the Bi2Te3 test. The Bi2Te3XML test was not affect since it uses an enpara file.
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- 12 Dec, 2017 1 commit
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Gregor Michalicek authored
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- 11 Dec, 2017 1 commit
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Gregor Michalicek authored
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- 05 Dec, 2017 4 commits
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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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Uliana Alekseeva authored
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- 04 Dec, 2017 1 commit
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Gustav Bihlmayer authored
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- 30 Nov, 2017 10 commits
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
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Gregor Michalicek authored
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Gregor Michalicek authored
The problem was in stage 1 of the test. Not in the fleur code.
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Gregor Michalicek authored
CwannXML test still does not work. But the results are very near to the target.
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Gustav Bihlmayer authored
with invsatom=0 etc. in case of LDA+U and SOC. Furthermore the i_u counter was reset for more that one atom per type in hsmt_extra.F90. l_lo1 and some fix spin-spiral + LO in pathological cases introduces in vec_for_lo.f90. The "scalar relativistic" energy parameter calculation for LO's was introduced in lodpot.f90. This will change the total energy in some test cases.
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- 29 Nov, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
...still buggy and very incomplete. The new test does not pass yet but it might already work.
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 28 Nov, 2017 5 commits
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Gregor Michalicek authored
Two changes: 1. Specify Wannier90 1.2 in the wann_inp file. 2. Adapt some array copy to the actual dimensions. ...this was a problem in the debug version.
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Gregor Michalicek authored
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Gregor Michalicek authored
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Daniel Wortmann authored
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Daniel Wortmann authored
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- 27 Nov, 2017 1 commit
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Gregor Michalicek authored
The bug was introduced in commit 62285e99. Thanks to Patrick for pointing out that there was a bug.
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- 24 Nov, 2017 2 commits
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Gregor Michalicek authored
...as suggested by Bernd + Stefan ...also in this commit: Some minor cleanup
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P.Buhl authored
get wann_setup interface working for wannier 1.1/2 and 2.0 with wan90version input in the most brutal way by copying the wann_postproc_setup again and adjusting the interface
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- 23 Nov, 2017 2 commits
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P.Buhl authored
add old commit from frank treating problem: Included lmax into the argument lists of wann_mmk0_sph.f and wann_mmk0_updown_sph.f. Use lmax(n) instead of lmaxd to restrict angular momentum summations. Without this bugfix sometimes NAN pops up in the rspauli.1 file if there is more than one atom type in the unit cell and the lmax of the various atom types are different
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P.Buhl authored
get updown working with updated wann_mmk0_updown_sph file from frank and avoiding some double allocations
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