Commits · 9be76d3ed6d0b580bf069459e4bab2faccc537f2 · kkr / jukkr · GitLab

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Sep 10, 2021
- update code activated by -D DEBUG macro in TYPE=debug Makefile option · 9be76d3e
  Paul Baumeister authored 3 years ago
  
  9be76d3e
Sep 09, 2021
- Prepare KKRnano Makefile for tfQMRgpu library · d9a6c309
  Paul Baumeister authored 3 years ago
  
  mkdir -p build make tfQMRgpu SMP=openmp tfQMRgpu=yes make SMP=openmp tfQMRgpu=yes -j
  d9a6c309
Sep 08, 2021

Implementation of tfQMRgpu · 1feedea7

Coranora authored 3 years ago

Adopted MakeFile, swiched off grouping and changed transposition flags for gpu call.

1feedea7

Aug 05, 2021
- Corrected error in caling spinorbit_ham · 083ad98a
  Rudolf Zeller authored 3 years ago
  
  083ad98a
Jul 11, 2021
- corrected error in dimension of exc · 2d696890
  Rudolf Zeller authored 3 years ago
  
  2d696890
May 25, 2021
- Adds in input possible specification of the a_log parameter of the exponential... · 9a95725e
  Rudolf Zeller authored 3 years ago
  
  Adds in input possible specification of the a_log parameter of the exponential mesh. Removes hard-coded a_log.
  9a95725e
May 18, 2021
- Add output forsum of x,y,z moments in unit cell in noncollinear mode · dfcc5669
  Rudolf Zeller authored 3 years ago
  
  dfcc5669
May 07, 2021
- Skip rhocore calculation if density of states is calculated · f50b35c4
  Rudolf Zeller authored 3 years ago
  
  f50b35c4
May 06, 2021
- New parameter NVAC determining number of empty positions being optimized by centroidal tesselation · dfa7b15c
  Rudolf Zeller authored 3 years ago
  
  dfa7b15c
May 04, 2021
- New file with jellium data for Bi · 0831c8c6
  Rudolf Zeller authored 3 years ago
  
  0831c8c6
Jan 13, 2021
- Format of atomic potentials is changed by writing always a one to mark the end · eee2aad6
  Rudolf Zeller authored 4 years ago
  
  eee2aad6
- Implementation of updating the semi-core normalization in the self-consistency steps · 4228e442
  Rudolf Zeller authored 4 years ago
  
  4228e442
- Changes for JURECA, Hawk and PGI-1 Cluster · b1a4e97e
  Rudolf Zeller authored 4 years ago
  
  b1a4e97e
Nov 12, 2020
- added missing division by cvlight for ull and ullleft · c5ebaff7
  Rudolf Zeller authored 4 years ago
  
  c5ebaff7
Jun 22, 2020
- reintroduced tolerance value 1.d-16 in function half-space, seems to be... · 1482c18f
  Rudolf Zeller authored 4 years ago
  
  reintroduced tolerance value 1.d-16 in function half-space, seems to be necessary for large-scale MnGe B20 system
  1482c18f
May 30, 2020
- introduced automatic determination of the factor between chebyshev interval lengths · 7a1506c7
  Rudolf Zeller authored 4 years ago
  
  7a1506c7
May 09, 2020
- Major change of Chebyshev solver to improve stability and accuracy · dbe78402
  Rudolf Zeller authored 4 years ago
  
  dbe78402
May 08, 2020
- Removed inconsistency in the initial definition of the B parameter · e279eb21
  Rudolf Zeller authored 4 years ago
  
  e279eb21
May 02, 2020
- Major change of Chebyshev solver to improve stability and accuracy · 59e951e7
  Rudolf Zeller authored 4 years ago
  
  59e951e7
May 01, 2020
- Allow for adjusting length factor of intervals of logarithmic mesh · 62138ffd
  Rudolf Zeller authored 4 years ago
  
  62138ffd
Apr 30, 2020
- Changed formatted to list-directed input for ncell and nfu · bdc6bba2
  Rudolf Zeller authored 4 years ago
  
  bdc6bba2
Apr 29, 2020
- Removal of unused code · 3acefb8b
  Rudolf Zeller authored 4 years ago
  
  3acefb8b
Feb 10, 2020
- removed unused DebugHelpers/DebugCheckArray*_mod.f90 (3x) · bdbb7964
  Paul Baumeister authored 5 years ago
  
  bdbb7964
Jul 29, 2019
- manually merge · 49cbeb98
  Paul Baumeister authored 5 years ago
  
  49cbeb98
- difficult to link, fails to run due to OpenMPI-error · cd1f3be3
  Paul Baumeister authored 5 years ago
  
  cd1f3be3
- prepare for a first GPU-accelerated version, make tfQMRgpu=yes · 46f1124c
  Paul Baumeister authored 5 years ago
  
  46f1124c
- Merge branch 'kkrnano-dev2018' of iffgit.fz-juelich.de:kkr/jukkr into kkrnano-dev2018 · 918a0bd1
  Paul Baumeister authored 5 years ago
  
  918a0bd1
- remove complexity for compiling KKRnano · 4c751c9b
  Paul Baumeister authored 5 years ago
  
  4c751c9b
- remove complexity for compiling KKRnano · b8089f5d
  Paul Baumeister authored 5 years ago
  
  b8089f5d
Jul 01, 2019
- Merge branch 'develop-writeoutverbosity-kkrimp' into develop · ab93f9f2
  Philipp Rüssmann authored 5 years ago
  
  ab93f9f2
- Change timing verbosity to show master only (see previous commit for log files) · d36454ab
  Philipp Rüssmann authored 5 years ago
  
  d36454ab
- By default write out log file only on master rank (activate all ranks with... · 6db75379
  Philipp Rüssmann authored 5 years ago
  
  By default write out log file only on master rank (activate all ranks with `write_all_ranks` test option)
  6db75379
Jun 28, 2019
- Add docker-exec tag to pages and codecov jobs · 4aff08cc
  Philipp Rüssmann authored 5 years ago
  
  4aff08cc
Jun 27, 2019
- Add forgotten tags · a6bacb26
  Philipp Rüssmann authored 5 years ago
  
  a6bacb26
- Add tags for missing job · 449d646e
  Philipp Rüssmann authored 5 years ago
  
  449d646e
- Use tags for voronoi tests · 60676225
  Philipp Rüssmann authored 5 years ago
  
  60676225
Jun 18, 2019
- Bugfix llyfac communication (was real instead of double complex in bcast) · 350ce103
  Philipp Rüssmann authored 5 years ago
  
  350ce103
Jun 17, 2019
- Use LDA for empty cells (if GGA is used otherwise) · 879ec620
  Philipp Rüssmann authored 5 years ago
  
  879ec620
Jun 06, 2019
- Add forgotten files-> file renaming in main1b and tmat_newsolver · 4a232165
  Philipp Rüssmann authored 5 years ago
  
  4a232165
- Renamed keywords that have 'files' in the name to avoid clash with 'FILES' keyword in inputcard · 30dfe154
  Philipp Rüssmann authored 5 years ago
  
  30dfe154