- Oct 11, 2021
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Nicolas Essing authored
Calls to add_bfield() whereever the spin-orbit hamiltonian is added to the potential. Adjusted arguments to the surrounding subroutines and dependencies in the Makefile. I had to move two subroutines from NonCollinearMagnetism_mod.F90 to a separate module in NonCollinearMagnetism_Helpers_mod.F90 to avoid circular dependencies. (They did not change apart from that move.)
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Nicolas Essing authored
Explained in comments, documentation will be adjusted..
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- Oct 08, 2021
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Nicolas Essing authored
Written an add_bfield subroutine for KKRnano based on the implementation in KKRhost by Sascha Brinker. Also some notes on where to use it.
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Nicolas Essing authored
In CalculationData, the bfield is read for every atom and then initialized only for the locally treated atoms. Thus, the bfield has to be accessed differently from the other quantities that are only allocated for the local atoms. Also, I restructured and commented lots of code while looking for the bug.
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- Oct 05, 2021
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Nicolas Essing authored
The data is now stored at appropriate places and loaded in the corresponding part of the code. It is not used for any calculation yet. Code compiles, but is not tested in any other way.
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Nicolas Essing authored
The parameters are taken from Sascha Brinkers presentation and should match what is implemented in KKRhost. The names are kept as close as possible to the inputcard keywords in KKRhost, thus they might differ from what they are called in the KKRhost code. Added the parameters to datastructures/InputParamsNew.txt and generated a new datastructures/InputParams_mod.F90 using the generate.sh skript.
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Nicolas Essing authored
In generate.sh, the inputgenerator.py is now called as a local script. In inputgenerator.py, use /usr/bin/env to be independent of actual python installation dir. Explicitly use python2, which is needed by the skript and not always the default anymore.
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- Oct 03, 2021
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Nicolas Essing authored
The parameter enable_quad_prec was introduced in InputParams_mod.F90, but not in InputParamsNew.txt, so it did not appear when recreating the Fortran module from the list of parameters.
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- Sep 30, 2021
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Philipp Rüssmann authored
Merge latest KKRnano version into develop See merge request kkr/jukkr!12
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Philipp Rüssmann authored
Move torque module to common See merge request kkr/jukkr!11
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Sep 28, 2021
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Nicolas Essing authored
Just the rename and two lines in the cmake files.
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Nicolas Essing authored
Changed some input arguments so that the module does not depend on any things specific to KKRhost anymore.
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Philipp Rüssmann authored
Activate running regression tests for KKRnano See merge request kkr/jukkr!8
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Philipp Rüssmann authored
Merge improved chebychev solver See merge request kkr/jukkr!9
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Philipp Rüssmann authored
And update test 25 to new solver
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Sep 10, 2021
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Paul Baumeister authored
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- Sep 09, 2021
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Paul Baumeister authored
mkdir -p build make tfQMRgpu SMP=openmp tfQMRgpu=yes make SMP=openmp tfQMRgpu=yes -j
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- Sep 08, 2021
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Coranora authored
Adopted MakeFile, swiched off grouping and changed transposition flags for gpu call.
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- Aug 18, 2021
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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Philipp Rüssmann authored
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- Aug 10, 2021
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Philipp Rüssmann authored
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- Aug 09, 2021
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Manuel Dias authored
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Manuel Dias authored
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Sascha Brinker authored
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Philipp Rüssmann authored
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Sascha Brinker authored
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- Aug 05, 2021
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Rudolf Zeller authored
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