- 26 Mar, 2018 3 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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- 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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- 20 Mar, 2018 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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- 16 Mar, 2018 6 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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Gregor Michalicek authored
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Gregor Michalicek authored
Note: This seems to have introduced some bugs. ...to be corrected soon.
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- 13 Mar, 2018 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 12 Mar, 2018 3 commits
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Gregor Michalicek authored
The remaining problem were the jg and gj arrays that were needed in other spin dimensions than in the other routines.
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Gregor Michalicek authored
...Fe_bct_SOCXML test is still not working
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Gregor Michalicek authored
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- 09 Mar, 2018 2 commits
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Gregor Michalicek authored
...it is not initialized properly any more.
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Gregor Michalicek authored
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- 08 Mar, 2018 3 commits
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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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- 07 Mar, 2018 2 commits
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Daniel Wortmann authored
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Gregor Michalicek authored
The test failed because the unrotated input density was not kept for the mixer. I solved it by introducing an inDenRot variable that is a copy of inDen and then gets rotated in rhodirgen if that soubroutine is in the program flow. It is only used as an input to those subroutines that require the rotated input density or are insensitive to it.
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- 06 Mar, 2018 3 commits
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Daniel Wortmann authored
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Daniel Wortmann authored
The convolution with the step function has been removed from vmatgen as this is done in vgen already.
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Daniel Wortmann authored
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- 05 Mar, 2018 1 commit
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Gregor Michalicek authored
I had to compensate the newly present diagonal term in the td%tuu,... arrays in force/force_a21.F90.
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- 02 Mar, 2018 1 commit
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Daniel Wortmann authored
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