Release 3.6

Closes #130

See merge request kkr/jukkr!21

For nosratrick option in KKRimp we require the use_rllsll test options as well

Needs fixing in the future, for now we only stop and enforce the use_rllsll option
to be used.

Fix tests after update of Chebychev solver

See merge request kkr/jukkr!19

Also used the Lloyd test as input which needed replacement

cherry-picked commits:
- 8d290d38
- 391f2e77
- 255d01aa
- fd782414

Write G_LL'(k,E) to npy files

See merge request kkr/jukkr!18

This reverts commit cbb5645d.

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

Constraint magnetism in KKRnano

See merge request kkr/jukkr!15

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.

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.

Sets the spin-flip terms of the SOC Hamiltonian to zero in spinorbit_ham.
Usage: Set '<soc_no_spinflip>= True' in the inputcard

Was not consistend with "constraint", "constrained", and "constraining".

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.