- 01 Mar, 2018 1 commit
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Gregor Michalicek 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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- 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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- 16 Jan, 2018 1 commit
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Gregor Michalicek 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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- 30 Nov, 2017 1 commit
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Daniel Wortmann authored
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- 29 Nov, 2017 1 commit
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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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- 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 1 commit
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Gregor Michalicek authored
...as suggested by Bernd + Stefan ...also in this commit: Some minor cleanup
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- 23 Nov, 2017 1 commit
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P.Buhl authored
fleur.F90 wannier call should put l_real=.false. also if l_soc is true; wannier.F allocations of zmat*%z_* should only be done one<- bug due to 110 spin loop
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- 14 Nov, 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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- 13 Nov, 2017 2 commits
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Daniel Wortmann authored
Modified the dump of /proc/self/status at the end of the run Modified debugtime output
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Gregor Michalicek authored
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- 10 Nov, 2017 2 commits
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Gregor Michalicek authored
...this surely is not yet the final version.
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Gregor Michalicek authored
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- 08 Nov, 2017 5 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
..also in this commit: slight cleanup in mix/metric.f90
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- 06 Nov, 2017 2 commits
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Gregor Michalicek authored
Daniel complained that valgrind complained. But that was not on my machine. Therefore I can only hope that this fixes the problem.
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Gregor Michalicek authored
Note: Also in this commit: 1. Changed test values in NiO_ldauXML test since now the broyden files get deleted when a new density matrix is generated 2. The NiO_ldau test should not work any more since linear mixing for the density matrix is removed for the old inp file. (It is not specified in the n_mmp_mat file any more)
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- 02 Nov, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
I don't know whether there was a problem due to the absence of this code.
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- 27 Oct, 2017 1 commit
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Gregor Michalicek authored
Note: Two changes have been done in global/types.F90: 1. MERGE(jsp,4,l_noco) -> MERGE(4,jsp,l_noco) (I think the new code is correcter. This change is required) 2. Some dimension variable was replaced by stars%ng2. (Maybe this is not required and maybe the previous variable was more correct.)
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- 26 Oct, 2017 3 commits
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Gregor Michalicek authored
Note: The NiO_ldau and NiO_ldauXML tests had to be adapted to this new behavior of the code. The new behavior is reasonable.
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 25 Oct, 2017 1 commit
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Gregor Michalicek authored
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- 23 Oct, 2017 2 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
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- 20 Oct, 2017 4 commits
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Gregor Michalicek authored
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Gregor Michalicek authored
Up to now this is only a partial solution. There is still reading of the n_mmp_mat file in the SCF loop to read in the optional mixing parameters.
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Gregor Michalicek authored
...also in this commit: global/constants.f -> global/constants.f90
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Gregor Michalicek authored
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- 19 Oct, 2017 1 commit
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Gregor Michalicek authored
Also in this commit: Removal of mpi/mpi_bc_pot.F90 as it is replaced by mpi/mpi_bc_potden.F90
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