Commits · dfa7b15cfbd1bcbe0934d29837b636a24542aa96 · kkr / jukkr

May 06, 2021
- New parameter NVAC determining number of empty positions being optimized by centroidal tesselation · dfa7b15c
  Rudolf Zeller authored 3 years ago
  
  dfa7b15c
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
- 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
- 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
- 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 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
May 17, 2019
- prepare for a first GPU-accelerated version, make tfQMRgpu=yes · 13a8026a
  Paul Baumeister authored 5 years ago
  
  13a8026a
May 15, 2019
- Allow up to LMAX=8 in voronoi and KKRhost codes · c9047e7c
  Philipp Rüssmann authored 5 years ago
  
  c9047e7c
Apr 18, 2019
- Some bugfix in tmatimp_newsolver · 47b8a9b2
  Philipp Rüssmann authored 6 years ago
  
  47b8a9b2
Apr 15, 2019
- Find smallest possible nprincd automatically (without godfrin) · 402aace6
  Philipp Rüssmann authored 6 years ago
  
  402aace6
- improved error handling of rinput inputcard reading · 1c52ed11
  Philipp Rüssmann authored 6 years ago
  
  1c52ed11
Apr 09, 2019
- Better formatting for test_gdyson output · 5e02ee3e
  Philipp Rüssmann authored 6 years ago
  
  5e02ee3e
- Use rhons etc from KKRhost in KKRimp · 75ffef97
  Philipp Rüssmann authored 6 years ago
  
  75ffef97
- Automatically change word length for gfortran · 319e4f4e
  Philipp Rüssmann authored 6 years ago
  
  319e4f4e
Apr 08, 2019
- Replace double complex by complex(kind=dp) to make debug version work · 0a0db649
  Philipp Rüssmann authored 6 years ago
  
  0a0db649
Mar 18, 2019

implemented a sanity check inside clsgen_tb. It verifies if the coupling... · 06f2d539

implemented a sanity check inside clsgen_tb. It verifies if the coupling matrix is indeed block tridiagonal according to the NPRINCD supplied in the inputcard

Fixes #116

06f2d539

Mar 14, 2019
- Make voronoi and kkrimp compile with gfortran (gcc8 version tested) · 085be95e
  Philipp Rüssmann authored 6 years ago
  
  085be95e
Mar 08, 2019
- Relax qdos test · bd3903a7
  Philipp Rüssmann authored 6 years ago
  
  bd3903a7
- change file ending of rhoin to activate preprocessing · 8fd2025c
  Philipp Rüssmann authored 6 years ago
  
  8fd2025c
- Cleanup of rhoin and add test scripts · e830b206
  Philipp Rüssmann authored 6 years ago
  
  e830b206
Mar 07, 2019
- change zdotu to dot_product, this fixes gfortran error in qdos test · 5df906d4
  Philipp Rüssmann authored 6 years ago
  
  5df906d4
- Increased accuracy of things written out for BdG tests · 19af682c
  Philipp Rüssmann authored 6 years ago
  
  19af682c