- 29 Mar, 2018 2 commits
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Daniel Wortmann authored
Changed layout of types, added first implementation of forcetheorem-type for MAE (test still missing)
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Daniel Wortmann authored
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- 28 Mar, 2018 16 commits
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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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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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Daniel Wortmann authored
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Daniel Wortmann authored
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Daniel Wortmann authored
DMI calculations.
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Daniel Wortmann authored
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Gregor Michalicek authored
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Gregor Michalicek authored
...not fully tested yet.
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Daniel Wortmann authored
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Gregor Michalicek authored
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- 27 Mar, 2018 7 commits
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Gregor Michalicek authored
...in optional/pldngen.f90 this has to be strongly polished.
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Gregor Michalicek authored
+bug fix in that part of the code: The wrong atom type index was used at some places
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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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Gregor Michalicek authored
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Gregor Michalicek authored
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- 26 Mar, 2018 4 commits
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Daniel Wortmann 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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- 23 Mar, 2018 7 commits
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Gregor Michalicek authored
...for non-spinpolarized systems.
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Gregor Michalicek authored
The problem was a "double free or corruption" error. It was related to the ylm array in eigen/hsmt_ab.f90 being allocated on the heap and not being a stack array. It seems to be a requirement that OpenMP private variables are stack variables. At least putting ylm on the stack seems to have fixed the problem.
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Daniel Wortmann authored
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Daniel Wortmann authored
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Gregor Michalicek authored
The problem was that the 2nd dimension of vCoul%pw was set to 2 by the assignment modified in this commit. This lead to an MPI broadcasting problem as it was only done for rank 0. At some point one should check whether we actually need more than the 2 spin dimensions for this potential contribution.
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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- 22 Mar, 2018 3 commits
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Uliana Alekseeva authored
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Uliana Alekseeva authored
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Daniel Wortmann authored
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- 21 Mar, 2018 1 commit
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Gregor Michalicek authored
It turns out that the different BLACS descriptors for the matrices have different context handles. This is not allowed in the pdsygvx call. I now explicitly set the context handles to the same value. ...Unfortunately this also brings back the never ending execution of some of the ctest test cases. There has to be another bug.
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