1. 26 Jul, 2022 3 commits
  2. 25 Jul, 2022 19 commits
    • Philipp Rüssmann's avatar
      Update Changelog and version numbers · 1b9d82bf
      Philipp Rüssmann authored
      1b9d82bf
    • Philipp Rüssmann's avatar
      Merge branch 'fix_tests' into 'develop' · 9708818c
      Philipp Rüssmann authored
      Fix tests after update of Chebychev solver
      
      See merge request kkr/jukkr!19
      9708818c
    • Philipp Rüssmann's avatar
      Slightly relax DTM/GMAT test criterion · 8cb0f5fc
      Philipp Rüssmann authored
      8cb0f5fc
    • Philipp Rüssmann's avatar
    • Philipp Rüssmann's avatar
      c057615b
    • Philipp Rüssmann's avatar
      Fix running OPERATORS test · 1934962e
      Philipp Rüssmann authored
      1934962e
    • Philipp Rüssmann's avatar
      a6a99adf
    • Philipp Rüssmann's avatar
      Update FERMIOUT test files · c54f7906
      Philipp Rüssmann authored
      c54f7906
    • Philipp Rüssmann's avatar
      Fix kkrflex+SOC test · 8e11d123
      Philipp Rüssmann authored
      Also used the Lloyd test as input which needed replacement
      8e11d123
    • Philipp Rüssmann's avatar
      Fix NOSOC test · 74dbb781
      Philipp Rüssmann authored
      74dbb781
    • Philipp Rüssmann's avatar
    • Philipp Rüssmann's avatar
      f4c2f5bb
    • Philipp Rüssmann's avatar
      dbc69fa3
    • Philipp Rüssmann's avatar
      Merge branch 'gllke_to_npy' into 'develop' · 9a2aa9fa
      Philipp Rüssmann authored
      Write G_LL'(k,E) to npy files
      
      See merge request kkr/jukkr!18
      9a2aa9fa
    • Philipp Rüssmann's avatar
      Cherry-pick NPY-for-Fortran · c4d8df51
      Philipp Rüssmann authored
      c4d8df51
    • Philipp Rüssmann's avatar
      Apply 2 suggestion(s) to 1 file(s) · bb468edd
      Philipp Rüssmann authored
      bb468edd
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      ed54d996
    • Philipp Rüssmann's avatar
      Revert "Merge develop and squashed commit of the following:" · 96f6233f
      Philipp Rüssmann authored
      This reverts commit cbb5645d.
      96f6233f
    • Philipp Rüssmann's avatar
      Merge develop and squashed commit of the following: · cbb5645d
      Philipp Rüssmann authored
      commit 890f27b2
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Mon Jul 4 16:51:06 2022 +0200
      
          small bugfix in array dimension of a MPI communication
      
      commit 8afd1e03
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Mon Jul 4 16:31:16 2022 +0200
      
          Update qdos test files to match results with improved Chebychev solver
      
      commit 3a0e69a6
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Thu May 12 06:56:50 2022 +0000
      
          Minor changes to README of empty sphere program
      
      commit c21ebc2b
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Thu May 5 13:55:40 2022 +0200
      
          Upload EMPTY-SPHERE program
      
      commit f4e93d39
      Merge: 84d601ff 61c01151
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Fri Apr 8 08:55:55 2022 +0000
      
          Merge branch 'kkrnano-constraint-bfields' into 'develop'
      
          Constraint magnetism in KKRnano
      
          See merge request kkr/jukkr!15
      
      commit 61c01151
      Merge: 24b073e2 7534ac95
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Apr 5 15:25:26 2022 +0200
      
          Merge regression test for constraint magnetism to the feature branch.
      
      commit 7534ac95
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Mar 23 14:53:52 2022 +0100
      
          Added the new test case to the gitlab pipeline.
      
      commit 5621f06a
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Mar 23 14:35:32 2022 +0100
      
          Added regression test for KKRnano using constraining magnetism.
      
          A simple two-atom bcc Fe unit cell, constraint to some
          non-groundstate configuration. Also uses external fields.
      
          Note that the new test case needs two iterations so that the
          updated constraining field effects the calculation and thus this
          update is checked.
      
      commit 02f63d18
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Mar 23 14:30:04 2022 +0100
      
          Corrected the python version in the KKRnano regression tests.
      
          The run_test.sh script explicitly used python2.7, and the shebang
          of the tests.py script was just python, which is normally also
          python2, while the script was clearly a python3 script.
      
          Also repalced the nonexistend ArgumentError with a ValueError.
      
      commit 84d601ff
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Feb 3 13:20:59 2022 +0100
      
          Add <soc_no_spinflip> test option
      
          Sets the spin-flip terms of the SOC Hamiltonian to zero in spinorbit_ham.
          Usage: Set '<soc_no_spinflip>= True' in the inputcard
      
      commit 24b073e2
      Author: Nicolas Essing <nicolas.essing@rwth-aachen.de>
      Date:   Fri Jan 21 15:29:09 2022 +0100
      
          Fixing notation of nonco bfields.
      
          Was not consistend with "constraint", "constrained", and "constraining".
      
      commit b0b7678a
      Author: Nicolas Essing <nicolas.essing@rwth-aachen.de>
      Date:   Fri Jan 21 15:47:04 2022 +0100
      
          Fixing a critical bug for constraint magnetism.
      
          The constraining fields were only updated in the master group, so not on
          all ranks. Some ranks kept applying the initial constraining fields.
      
          To fix this, the constraining fields are now communicated similarly to
          the potential.
      
      commit 9ab80078
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Mon Dec 6 12:44:05 2021 +0100
      
          KKRimp: added option to switch back to old rllsll
      
      commit e22e4c3d
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Fri Dec 3 11:04:35 2021 +0100
      
          KKRhost: added option to switch back to old rllsll
      
      commit c97279c1
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Dec 2 09:30:43 2021 +0100
      
          Activate use_gmat_unity and calc_onsite_only options in KKRhost and
          calc_onsite_only testflag for KKRimp
      
      commit 1fe25884
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Dec 1 17:42:02 2021 +0100
      
          Add write_double_precision run option for KKRhost and read_doubleprecision testflag for kkrimp to use doble precision kkrflex_green files instead of single precision files
      
      commit 0cebfcf6
      Author: Philipp Ruessmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Dec 1 16:39:58 2021 +0100
      
          Change default NPAN_LOGPANELFAC for impurity code to behave as host code
          also add test option write_tmat_all
          and make KKRimp and KKRhost compile simultaneously
      
      commit ad5c240d
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Sun Nov 28 14:44:35 2021 +0100
      
          Changed definition of torque (by a factor of the magnetic moment size).
      
          The magnetic torque can be defined either as the derivative of the
          total energy with respect to the magnetic moment direction
          (T = dE/de) or as the perpendicular part of the derivative of the
          total energy with respect to the magnetic moment (T = P dE/dm).
          As de = 1/|m| P dm, the two definitions have the same directions
          and differ by the factor 1/|m|.
      
          So far, the first definition was used.
          However, we decided to switch to the second, as it is easier comparable
          to the constraint magnetic field (same units) and thus also makes it
          easier to use the torque in scripts or as an initial guess for constraint
          magnetic fields.
      
          !! Note that his commit might BREAK COMPATIBILITY with previus scripts !!
      
      commit 397eb527
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Nov 16 16:08:19 2021 +0100
      
          Information on the convergence of the constraint fields.
      
          Store the constraint fields from last iteration, write them to the
          result file, and from that calculate the change of the fields.
          Writes the maximum change and corresponding atom to output in each
          iteration.
      
      commit 3ef4db5c
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Nov 8 14:49:20 2021 +0100
      
          Information on convergence of constraint angles only over angles that really are constraint.
      
          The loop calculates the difference in angles before and after they are fixed.
          This should always be zero for non-constraint moments (apart from a small deviation
          that we not fully understand right now) and converge to zero for constraint moments
          (at least approximately, with the torque-based calculation there will be some remaining
          difference). For angles constraint only with the old method however, this will converge
          to a non-zero value that is not of interest and hides the information on the constraint
          moments. Thus, after this commit, they are skipped in the calculation of what is called
          "Largest change of angle for constraint moment".
      
      commit 0a5e7e2b
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Nov 5 19:10:32 2021 +0100
      
          Corrected sign for negative magnetic moments in output of angle changes.
      
      commit bea0fc4b
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Nov 4 16:29:48 2021 +0100
      
          Calculate and write some information to see if the constraint fields converge.
      
          Calculates the angle of the magnetic moment before the fixing of the direction
          is applied. This is compared to the directions, the maximum written to stdout.
          It does not directly tell you whether the constraining fields converge,
          but whether they currently achive what they should eventually do.
      
      commit 76e61041
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Nov 4 16:07:21 2021 +0100
      
          Added a consistency check for the input parameters.
      
          If noncollinear magnetic fields are enabled (noncobfield=t) but
          noncollinear magnetism is not (korbit=0), the program will print
          an error message and halt.
      
      commit a8cbb566
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Nov 4 15:49:07 2021 +0100
      
          Fix torque based constraints for negative moments.
      
          The constraint magnetic field that is calculated based on the torque
          is now muliplied by the sign of the magnetic moment in the local
          frame of reference.
          The torque has to be understood as an energy related to a change in
          the direction of the local frame of reference. This can differ from
          the direction of the magnetic moment by a sign. For the constraint
          fields, the energy related to a change of the direction of the moment
          is needed, so this sign has to be put at this point.
          (This is probably somewhat confusing, I'll add a better explanation
          and probably some sketch to the documentation of these features.)
      
      commit 12acdadb
      Merge: 46dc8d62 fbed054c
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Nov 4 09:36:35 2021 +0100
      
          Merge fix in output with new functionality to control the mixing of constraint fields.
      
      commit 46dc8d62
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Nov 3 16:58:46 2021 +0100
      
          Added the mean xc bfield as a scale for updating the constraint fields.
      
          The mean xc bfield is calculated together with the torques as a quantity
          that is needed to update the constraining fields. It is stored in the
          bfield_data type.
          The calculation is not a physically meaningfull thing as it ignores
          the underlying mesh details, but good enough for this application.
      
          This fixes the suprisingly small mixing needed for the constraint method
          based only on the moments. As pointed out by Eduardo, comparing with the
          definition in literature (e.g. Journal of Applied Physics 85, 4824 (1999)),
          there was some magnetic field missing to get the update loop to the
          right units (i.e. the right order of magnitude).
          Tested only for bcc Fe so far, this constraint mode now works well
          with a mixing factor of around 1 (0.9 is now default).
      
      commit fbed054c
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Nov 3 10:21:03 2021 +0100
      
          Writing out 'degrees' instead of using degree sign for output of bfields.
      
          The sign can apparently not be printed by every terminal or text editor.
      
      commit 753035eb
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Nov 1 18:19:36 2021 +0100
      
          Introduced an input parameter for the mixing strength used to converge
          the constraint magnetic fields.
      
          The mixing is used for modes 2 and 3, so also for the torque based
          method, different from KKRhost, which does not have a mixing parameter
          (different from 1) in that case.
      
      commit 31cd4cea
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 16:51:01 2021 +0200
      
          Output the external magnetic field angles in degrees, not radians.
      
      commit 1a11fdbc
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 15:14:49 2021 +0200
      
          Output on torque.
      
          If calculated, the torques are now also stored in the binary results
          file. Depending on the verbosity parameter, they are written to
          an ASCII file and an overview is written to stdout.
      
      commit 85f2d2c2
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 14:20:16 2021 +0200
      
          Split old subroutine into calculation of torques and scf cycle for constraint fields.
      
      commit 8ef64b4a
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 11:45:16 2021 +0200
      
          Small bugfix regarding torque calculation.
      
          Calculating torque and magnetic moment only inside the muffin tin
          region, the point at the muffin tin radius was set to zero. This was
          not consistent with the convention on this in the rest of the code
          and introduced a (small) deviation from the desired result.
      
      commit bfe8b97c
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 11:17:37 2021 +0200
      
          Cleaned up input parameters for nonco bfields.
      
          Remove some inputs that were moved to atom-wise switches in
          nonco_angle.dat and some for functionality that was not implemented.
      
          Changed the rest to form a more consistent interface.
          Keeping a switch to turn everything off. If that switch is turned on,
          this implies calculating the torque and constraint magnetism in general.
          The fields are calculated for all atoms where that is specified in
          the nonco_angle.dat.
          It does not anymore imply external fields: There is a new switch for that.
          If that is turned on, a file with external fields must be provided.
          Introduced a verbosity parameter for bfields, select between no output,
          summary and detailed information.
      
          See comments and documentation for details.
      
          Changed output depending on the new input parameter.
      
      commit 23bab175
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 10:44:22 2021 +0200
      
          Remove unused variables from bfield_data.
      
          The external field in spherical coordinates is only used for reading
          the input file, there is no need to store it next to the same field
          in cartheisan coordinates.
      
          Also renamed external bfield from "bfield" to "bfield_ext".
      
      commit ee23f391
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 28 10:00:42 2021 +0200
      
          Bugfix concerning nonco bfield data.
      
          The bfields are now always allocated, as they are passed around to
          some subroutines even if they are not used. The types are small if
          they are not initialized, so that doesn't matter.
          Actually, I never got an error from this bug, but I think this
          might depend on the compiler.
      
      commit 7ab4ca23
      Author: MdSD <m.dos.santos.dias@fz-juelich.de>
      Date:   Wed Oct 27 18:15:31 2021 +0200
      
          radial mesh dimensions now printed to atominfo.txt
      
      commit 1e8d5d62
      Merge: 2df59914 68bbd989
      Author: MdSD <m.dos.santos.dias@fz-juelich.de>
      Date:   Wed Oct 27 14:54:02 2021 +0200
      
          Merge branch 'develop' of iffgit.fz-juelich.de:kkr/jukkr into develop
      
      commit 2df59914
      Author: MdSD <m.dos.santos.dias@fz-juelich.de>
      Date:   Wed Oct 27 14:53:50 2021 +0200
      
          fixed array dimensions for potential mixing
      
      commit 68bbd989
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Oct 27 14:07:33 2021 +0200
      
          Add NPOI input for voronoi to contol number of radial points for shapefun
      
      commit 289f1fb1
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Oct 27 13:14:10 2021 +0200
      
          Changed a temporary variable in bfields to real that was unnecessarily complex.
      
      commit ab16b3b9
      Merge: 36d48e37 c5c1421a
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Wed Oct 27 10:56:16 2021 +0000
      
          Merge of two bugfixed from Eduardo.
      
          Saving the constraint fields gave wrong output, because the write statement was outside of a loop it belongs to.
      
          The torque used to update the constraint fields was always the one calculated over the full cell, never the one calculated only up to the muffin tin radius, regradles of the setting.
      
      commit c5c1421a
      Author: Eduardo Mendive Tapia <mendivetapia1@judac03.zam.kfa-juelich.de>
      Date:   Wed Oct 27 11:27:01 2021 +0200
      
          Changing the name of variable torque(:) to the right one storing the two possible value, either mt_f or mt_t
      
      commit 5497b873
      Author: Eduardo Mendive Tapia <mendivetapia1@judac03.zam.kfa-juelich.de>
      Date:   Wed Oct 27 11:24:30 2021 +0200
      
          Fix: move the bfield part inside the ila-loop
      
      commit 36d48e37
      Merge: e8add9d0 c3b76e9f
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 26 14:17:52 2021 +0200
      
          Merge the writing of bconstr_out to the branch for constraint bfields.
      
      commit e8add9d0
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 26 14:13:22 2021 +0200
      
          Added constraining bfields to the output.
      
          They are written in a file bconstr_out.dat similar to KKRhost,
          in the subroutine where also nonco_angle_out.dat and
          nonco_moment_out.txt are written.
      
      commit c3b76e9f
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 26 13:03:37 2021 +0200
      
          Fixing a but I introduced for collinear calculations.
      
          As some calculations use the muffin tin index (of the new mesh),
          this was calculated in calculateDensities in ProcessKKRresults_mod,
          so before checking if a nonco calculation is done. However, in a
          collinear calculation, the pointer to the new mesh is not associated,
          which gave an error in that case.
      
      commit cc1170fc
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Tue Oct 26 11:51:30 2021 +0200
      
          bug fix: constraining fields not saved properly when using torque constraints
      
      commit e5c74e3f
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 25 20:28:53 2021 +0200
      
          Refactoring output: Writing split to several loops to get several
          blocks containing information on all atoms, as before.
      
      commit ca8f84fc
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 25 19:17:07 2021 +0200
      
          Refactoring outputs: Call wrmoms also for collinear calculations.
      
      commit a2cf842b
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 25 16:35:46 2021 +0200
      
          Changed the format of bin.results1 in order to allow including more information.
      
          Instead of one record per atom (which would get to complicated with
          more output settings), write several records per atom.
          For more details, see comments in the code.
      
          In my calculation, the file got larger by about a factor 2, but as
          it is one of the smaller output files this should be fine. In the
          long term, all of this will hopefully replaced by MPI communication
          anyway...
      
      commit 7f46ab12
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Oct 22 15:56:35 2021 +0200
      
          Working on output for constraint magnetic fields, still preparing.
      
          Moved the open of the bin.results1 file to the write subroutine,
          introduced a subroutine to calculate the record length and used
          in for both reading and writing.
      
      commit 3a30d53f
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Oct 22 15:07:06 2021 +0200
      
          Cleaning up the subroutine call.
      
      commit 3621b681
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Oct 22 10:56:35 2021 +0200
      
          Started working on output for constraint magnetic fields.
      
          I want to incorporate this in the routines where the nonco_angle_out.dat
          is written, which is done in a somewhat complicated way. In
          ProcessKKRresults (which is called for inMasterGroup, so once per
          atom), calculateDensities is called. This subroutine calls
          writeResults1File, in which some results are written to a binary file
          at an atom-specific position.
      
          As a first step, I moved the call to this subroutine out of
          calculateDensities to ProcessKKRresults.
      
          Compiles, does not crash, and gave the same bin.results1 file in
          a simple test run I made. Together with what I read in the code
          I'm quite confident it did not change anything.
      
      commit 21372d11
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 21 15:05:01 2021 +0200
      
          Renamed angle_fixed to angle_fix_mode
      
          This is more instructive as the interger is not a simple
          switch anymore.
      
      commit bf93e606
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 21 14:36:11 2021 +0200
      
          Remove fix angle modes 4 and 5.
      
          Mode 4 was supposed to fix the direction using constraint magnetic
          fields but allowing the moment to change direction as far as the
          constraint field does not fullfill this yet. While this is in principle
          possible, the current implementation was wrong, as the goal angles
          are not stored separately, so a changed moment would also change the
          goal.
          This mode could be added in the future, but as it converges slower
          than mode 2 and to the same result, there is not much reason for that.
      
          Mode 5 was supposed to fix the direction by cancelling the torque,
          but allowing the moment to move. This does not depend at all on the
          given goal directions and does thus not make any sense.
      
      commit 4def830e
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 21 14:10:46 2021 +0200
      
          In CalculationData, now only the locally treated atoms are allocated.
          This keeps the array of bfields consistent with other atom-wise
          quantites.
      
      commit c4412215
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 18 16:37:42 2021 +0200
      
          Added some comments to bfield. Removed an unused variable.
      
      commit 3a37ec68
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 18 16:07:56 2021 +0200
      
          Implemented torque.
      
          The subroutine calc_torque() in bfield/torque.f90 calculates the
          magnetic torque and iterates the selfconsistency loop for the
          constraint magnetic fields, based on torque or on the fields alone.
      
          The routine is called from rhovalnew() as in KKRhost. Adapted the
          inputs and included the call. Adapted wrappers_mod, where this
          routine is called.
      
          I had to move another subroutine from NonCollinearMagnetism_mod.F90
          to the helpers module to avoid circular dependencies. Did not change
          the routine otherwise.
      
          Included the new dependencies in the Makefile.
      
          Compiles and did not crash in a short test run,
          but not completely tested.
      
      commit faa0629e
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Thu Oct 14 13:48:24 2021 +0200
      
          Fixed a bug in constraint bfield calculation related to muffin tins.
      
          The muffin tin index was taken from the old mesh, which is not correct
          and can even give errors if it is larger than the total size in the
          new mesh.
      
          Introduced a function in the Chebyshev mesh module that calculates
          the index of the muffin tin radius. Formula for this is taken from
          KKRhost.
          Used this function where before the muffin tin index of the old mesh
          was used. Added the dependency on this function to the Makefile.
      
      commit 0bc7a8ae
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Thu Oct 14 10:35:05 2021 +0200
      
          tried to provide a consistent interface to the new wrappers for the scattering solutions; disabled old rllsll
      
      commit 729fb829
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 11 16:06:00 2021 +0200
      
          Added bfield to potential where it should be needed.
      
          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.)
      
      commit 3e605af9
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Mon Oct 11 14:43:43 2021 +0200
      
          Corrected some things in the input parameters for noncolinear magnetic fields.
      
          Explained in comments, documentation will be adjusted..
      
      commit 05310873
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Oct 8 19:09:12 2021 +0200
      
          Ported add_bfield to KKRnano. Not used yet, compiles but not tested.
      
          Written an add_bfield subroutine for KKRnano based on the implementation
          in KKRhost by Sascha Brinker.
      
          Also some notes on where to use it.
      
      commit 86978a32
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Fri Oct 8 13:05:51 2021 +0200
      
          Fixed a bug concerning the initialization of the magnetic fields.
      
          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.
      
      commit 9927cbba
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Thu Oct 7 10:43:10 2021 +0200
      
          bfield file not required when using only constraining fields
      
      commit d2212b65
      Author: Manuel dos Santos Dias <m.dos.santos.dias@fz-juelich.de>
      Date:   Wed Oct 6 22:03:09 2021 +0200
      
          fixed/improved interface to godfrin (invmode=3); also fixed one bug in the godfrin module; added block partitioning utility
      
      commit 08e62957
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 5 20:01:14 2021 +0200
      
          Continued working on the constraint fields inputs for KKRnano.
      
          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.
      
      commit ae4a07aa
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 5 09:25:07 2021 +0200
      
          Introduced the input parameters to control the constraint bfields.
      
          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.
      
      commit cc099999
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Oct 5 08:54:07 2021 +0200
      
          Fixed two small bugs in input generation
      
          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.
      
      commit 9e2e2ec9
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Sun Oct 3 15:24:39 2021 +0200
      
          Fixed a bug in input reader.
      
          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.
      
      commit 818edffd
      Merge: 0bc655aa d6752570
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 12:46:41 2021 +0000
      
          Merge branch 'kkrnano-chebyshev-tfQMRgpu' into 'develop'
      
          Merge latest KKRnano version into develop
      
          See merge request kkr/jukkr!12
      
      commit 0bc655aa
      Merge: 4f7330ed c962c019
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 12:40:48 2021 +0000
      
          Merge branch 'moving_torque_to_common' into 'develop'
      
          Move torque module to common
      
          See merge request kkr/jukkr!11
      
      commit d6752570
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 14:26:29 2021 +0200
      
          Update tests.py for KKRnano to python3
      
      commit d3642bed
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 14:08:22 2021 +0200
      
          Change python2.7 to python3 for kkrnano regtests
      
      commit f9226275
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 14:06:48 2021 +0200
      
          Remove deleted branch name from test run script
      
      commit 6b2c5662
      Merge: 4b33a2f2 4f7330ed
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Thu Sep 30 14:04:59 2021 +0200
      
          Merge branch 'develop' into kkrnano-chebyshev-tfQMRgpu
      
      commit c962c019
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Sep 28 22:23:17 2021 +0200
      
          Moving KKRhost/torque.F90 to common.
      
          Just the rename and two lines in the cmake files.
      
      commit bff44263
      Author: Nicolas Essing <n.essing@fz-juelich.de>
      Date:   Tue Sep 28 16:11:50 2021 +0200
      
          Prepare moving KKRhost/torque.F90 to common.
      
          Changed some input arguments so that the module does not depend on any things specific to KKRhost anymore.
      
      commit 4b33a2f2
      Merge: 9be76d3e 248868b5
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Sep 28 13:51:24 2021 +0000
      
          Merge branch 'kkrnano-activate-tests' into 'kkrnano-chebyshev-tfQMRgpu'
      
          Activate running regression tests for KKRnano
      
          See merge request kkr/jukkr!8
      
      commit 4f7330ed
      Merge: a34347b9 f75af555
      Author: Philipp Rüssmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Sep 28 13:34:56 2021 +0000
      
          Merge branch 'merge_improved_chebychev_solver' into 'develop'
      
          Merge improved chebychev solver
      
          See merge request kkr/jukkr!9
      
      commit f75af555
      Merge: 74fd0769 a34347b9
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Sep 28 15:05:35 2021 +0200
      
          Merge branch 'develop' into merge_improved_chebychev_solver
          And update test 25 to new solver
      
      commit 74fd0769
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Sep 28 14:09:05 2021 +0200
      
          Update test files for new Chebychev solver
      
      commit 248868b5
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Sep 28 08:37:31 2021 +0200
      
          Activate Lloyd tests
      
      commit 9be76d3e
      Author: Paul F. Baumeister <p.baumeister@fz-juelich.de>
      Date:   Fri Sep 10 10:23:29 2021 +0200
      
          update code activated by -D DEBUG macro in TYPE=debug Makefile option
      
      commit d9a6c309
      Author: Paul F. Baumeister <p.baumeister@fz-juelich.de>
      Date:   Thu Sep 9 13:30:29 2021 +0200
      
          Prepare KKRnano Makefile for tfQMRgpu library
      
          mkdir -p build
          make tfQMRgpu SMP=openmp tfQMRgpu=yes
          make SMP=openmp tfQMRgpu=yes -j
      
      commit 1feedea7
      Author: Cem Oran <cemoran.01@gmail.com>
      Date:   Wed Sep 8 17:07:43 2021 +0200
      
          Implementation of tfQMRgpu
      
          Adopted MakeFile, swiched off grouping and changed transposition flags for gpu call.
      
      commit 028a7a76
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 14:09:48 2021 +0200
      
          Prepare merge into kkrnano-chebyshev-tfQMRgpu branch
      
      commit 1e55376f
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 13:55:46 2021 +0200
      
          Remove verbose output of the tests
      
      commit 95cdb5ee
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 13:51:57 2021 +0200
      
          Reduce minimum number of ranks used in the tests
      
      commit 06551472
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 09:56:49 2021 +0200
      
          Minor change
      
      commit b4929d6a
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 09:53:58 2021 +0200
      
          Verbose test run for KKRnano
      
      commit eb35cc8f
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 09:46:26 2021 +0200
      
          Test: show files for Cu1 before runnig the test
      
      commit 8fa687b5
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 09:42:16 2021 +0200
      
          Change test run for KKRnano from srun to mpirun
      
      commit 3a0a6108
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Wed Aug 18 09:35:13 2021 +0200
      
          Activate KKRnano tests
      
      commit 790bf3ad
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu Aug 5 11:28:18 2021 +0200
      
          Corrected error in caling spinorbit_ham
      
      commit 083ad98a
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu Aug 5 11:28:18 2021 +0200
      
          Corrected error in caling spinorbit_ham
      
      commit c3939373
      Author: ruess <p.ruessmann@fz-juelich.de>
      Date:   Tue Aug 3 15:57:34 2021 +0200
      
          Activate potential writeout with '<write_BdG_tests>= T' input
      
      commit 2d696890
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sun Jul 11 12:19:51 2021 +0200
      
          corrected error in dimension of exc
      
      commit 9a95725e
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Tue May 25 17:56:43 2021 +0200
      
          Adds in input possible specification of the a_log parameter of the exponential mesh. Removes hard-coded a_log.
      
      commit dfcc5669
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Tue May 18 11:05:11 2021 +0200
      
          Add output forsum of x,y,z moments in unit cell in noncollinear mode
      
      commit f50b35c4
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Fri May 7 12:56:33 2021 +0200
      
          Skip rhocore calculation if density of states is calculated
      
      commit dfa7b15c
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu May 6 14:25:17 2021 +0200
      
          New parameter NVAC determining number of empty positions being optimized by centroidal tesselation
      
      commit 0831c8c6
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Tue May 4 13:10:11 2021 +0200
      
          New file with jellium data for Bi
      
      commit 17f870a4
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Tue Jan 26 17:36:26 2021 +0100
      
          Update branch
      
      commit b39a5a38
      Merge: f7abea24 112784da
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Mon Jan 25 09:01:22 2021 +0100
      
          Merge branch 'develop' into merge_improved_chebychev_solver
      
      commit f7abea24
      Merge: aa60dbcd 527a2ba1
      Author: Philipp Rüßmann <p.ruessmann@fz-juelich.de>
      Date:   Mon Jan 25 08:58:30 2021 +0100
      
          Merge branch 'develop' into merge_improved_chebychev_solver
      
      commit eee2aad6
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Wed Jan 13 21:36:38 2021 +0100
      
          Format of atomic potentials is changed by writing always a one to mark the end
      
      commit 4228e442
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Wed Jan 13 18:59:26 2021 +0100
      
          Implementation of updating the semi-core normalization in the self-consistency steps
      
      commit b1a4e97e
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Wed Jan 13 18:54:12 2021 +0100
      
          Changes for JURECA, Hawk and PGI-1 Cluster
      
      commit aa60dbcd
      Author: ruess <p.ruessmann@fz-juelich.de>
      Date:   Fri Nov 13 10:18:32 2020 +0100
      
          Fix Hybrid compilation mode and comment out test writeouts
      
      commit 2040ee93
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu Nov 12 15:08:50 2020 +0100
      
          added missing division by cvlight for ull and ullleft
      
      commit c5ebaff7
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu Nov 12 15:08:50 2020 +0100
      
          added missing division by cvlight for ull and ullleft
      
      commit 25661c95
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sat May 30 13:07:36 2020 +0200
      
          introduced automatic determination of the factor between chebyshev interval lengths
      
      commit f84b7091
      Author: ruess <p.ruessmann@fz-juelich.de>
      Date:   Fri Oct 23 15:21:29 2020 +0200
      
          Activate set_gmat_to_zero functionality in rhovalnew (was in rhoval only)
      
      commit 234ba188
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sat May 9 12:07:52 2020 +0200
      
          Major change of Chebyshev solver to improve stability and accuracy
      
      commit 1482c18f
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Mon Jun 22 18:03:50 2020 +0200
      
          reintroduced tolerance value 1.d-16 in function half-space, seems to be necessary for large-scale MnGe B20 system
      
      commit 7a1506c7
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sat May 30 13:07:36 2020 +0200
      
          introduced automatic determination of the factor between chebyshev interval lengths
      
      commit dbe78402
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sat May 9 12:07:52 2020 +0200
      
          Major change of Chebyshev solver to improve stability and accuracy
      
      commit e279eb21
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Fri May 8 11:54:08 2020 +0200
      
          Removed inconsistency in the initial definition of the B parameter
      
      commit 59e951e7
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Sat May 2 14:25:26 2020 +0200
      
          Major change of Chebyshev solver to improve stability and accuracy
      
      commit 62138ffd
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Fri May 1 11:06:47 2020 +0200
      
          Allow for adjusting length factor of intervals of logarithmic mesh
      
      commit bdc6bba2
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Thu Apr 30 14:43:07 2020 +0200
      
          Changed formatted to list-directed input for ncell and nfu
      
      commit 3acefb8b
      Author: Rudolf Zeller <ru.zeller@fz-juelich.de>
      Date:   Wed Apr 29 18:34:06 2020 +0200
      
          Removal of unused code
      
      commit bdbb7964
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Feb 10 09:17:56 2020 +0100
      
          removed unused DebugHelpers/DebugCheckArray*_mod.f90 (3x)
      
      commit 49cbeb98
      Merge: cd1f3be3 13a8026a
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Jul 29 17:10:17 2019 +0200
      
          manually merge
      
      commit cd1f3be3
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Jul 29 15:31:32 2019 +0200
      
          difficult to link, fails to run due to OpenMPI-error
      
      commit 46f1124c
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Fri May 17 13:52:59 2019 +0200
      
          prepare for a first GPU-accelerated version, make tfQMRgpu=yes
      
      commit 918a0bd1
      Merge: 4c751c9b b8089f5d
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Jul 29 17:03:14 2019 +0200
      
          Merge branch 'kkrnano-dev2018' of iffgit.fz-juelich.de:kkr/jukkr into kkrnano-dev2018
      
      commit 4c751c9b
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Jul 29 11:35:38 2019 +0200
      
          remove complexity for compiling KKRnano
      
      commit b8089f5d
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Mon Jul 29 11:35:38 2019 +0200
      
          remove complexity for compiling KKRnano
      
      commit 13a8026a
      Author: Paul Baumeister <p.baumeister@fz-juelich.de>
      Date:   Fri May 17 13:52:59 2019 +0200
      
          prepare for a first GPU-accelerated version, make tfQMRgpu=yes
      cbb5645d
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