Commits · 1ff099979de253f8fc5a99a62d74d54f43534db4 · fleur / fleur · GitLab

27 Feb, 2019 5 commits
- Changed behaviour of qfix and input%qfix variable · 1ff09997
  Daniel Wortmann authored Feb 27, 2019
  
  1ff09997
- Made inpgen create a proper default for "forcemix" · b88257e1
  Daniel Wortmann authored Feb 27, 2019
  
  b88257e1
- Fixed MPI problem · 3769672c
  Daniel Wortmann authored Feb 27, 2019
  
  3769672c
- Fixed MPI problem, adjusted tests to new XMLSchema · 0f981f9d
  Daniel Wortmann authored Feb 27, 2019
  
  0f981f9d
- Added code for fixing the density after shifting the atoms · 248f92eb
  Daniel Wortmann authored Feb 27, 2019
  
  248f92eb
25 Feb, 2019 1 commit
- Removed old input from rw_inp.F · afbbfd30
  Daniel Wortmann authored Feb 25, 2019
  
  afbbfd30
22 Feb, 2019 5 commits
- Part of Aarons force improvements added · cb874693
  Daniel Wortmann authored Feb 22, 2019
  
  cb874693
- Cleanup of forces part, new input, etc... · 7588283e
  Daniel Wortmann authored Feb 22, 2019
  
  7588283e
- Made inpgen to write inp.xml with include for relax.inp · 3a758e0e
  Daniel Wortmann authored Feb 22, 2019
  
  3a758e0e
- Merge branch 'develop' into relaxation · ce95a8b2
  Daniel Wortmann authored Feb 22, 2019
  
  ce95a8b2
- Redesign of relaxation part · c5ee8c07
  Daniel Wortmann authored Feb 22, 2019
  
  c5ee8c07
21 Feb, 2019 2 commits
- Another small bugfix · 5175e5ca
  Daniel Wortmann authored Feb 21, 2019
  
  5175e5ca
- Bugfix in reading of VCA charge · c06c57f7
  Daniel Wortmann authored Feb 21, 2019
  
  c06c57f7
20 Feb, 2019 3 commits
- Added io functionality for relax.xml file · cf50469f
  Daniel Wortmann authored Feb 20, 2019
  
  cf50469f
- Added VCA functionality · 91346aa2
  Daniel Wortmann authored Feb 20, 2019
  
  91346aa2
- Added functionality to calculate E&B-Fields · 12b9c6ea
  Daniel Wortmann authored Feb 20, 2019
  
  12b9c6ea
19 Feb, 2019 1 commit
- Bugfix in noco-vacuum part. Should hopefully fix #233 · 0cf0bbf4
  Daniel Wortmann authored Feb 19, 2019
  
  0cf0bbf4
15 Feb, 2019 3 commits
- corrected starting density setup for vacancy (Z=0) atoms · b066adc9
  Gustav Bihlmayer authored Feb 15, 2019
  
  b066adc9
- corrected default determination of logarithmic increment for vacancy atoms (Z=0) · 05cc6105
  Gustav Bihlmayer authored Feb 15, 2019
  
  05cc6105
- Update postprocessInput.F90 Ugly fix to ensure normalized k-point weights · 514bb1a7
  Daniel Wortmann authored Feb 15, 2019
  
  514bb1a7
13 Feb, 2019 3 commits
- fix comment · 0c68fb7f
  Matthias Redies authored Feb 13, 2019
  
  0c68fb7f
- fix formating · bb5ea022
  Matthias Redies authored Feb 13, 2019
  
  bb5ea022
- added index explainaition · 00bbc78f
  Matthias Redies authored Feb 13, 2019
  
  00bbc78f
08 Feb, 2019 1 commit
- remove W=D+7 warning · 117e273a
  Matthias Redies authored Feb 08, 2019
  
  117e273a
07 Feb, 2019 3 commits
- Slight cleanup of bfgs* · d47b32ee
  Gregor Michalicek authored Feb 07, 2019
  
  d47b32ee
- Rotate density matrix using analytically derived expressions (diagonal always real) · 680d0e49
  Gustav Bihlmayer authored Feb 07, 2019
  
  680d0e49
- clean up libxc_postproc · ff6793c4
  Matthias Redies authored Feb 07, 2019
  
  ff6793c4
06 Feb, 2019 1 commit
- Small bugfix in time module · a6bf96fa
  Daniel Wortmann authored Feb 06, 2019
  
  a6bf96fa
05 Feb, 2019 1 commit
- output adjuster for the number of atoms >999 · 6cfb6fab
  Uliana Alekseeva authored Feb 05, 2019
  
  6cfb6fab
04 Feb, 2019 5 commits
- Fix segfault if juDFT_stop is called from inpgen · f12b1f6b
  Gregor Michalicek authored Feb 04, 2019
  
  f12b1f6b
- Correct group hierarchy in eig_gw.hdf · 2b91d79b
  Gregor Michalicek authored Feb 04, 2019
```
...it was messed up in one of the last fixes in io/writeBasis.F90
```
  2b91d79b
- Changed sending to isend from ibsend in error handling to avoid buffer overflow... · fbb1330e
  Daniel Wortmann authored Feb 04, 2019
  
  fbb1330e
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 489c0904
  Daniel Wortmann authored Feb 04, 2019
  
  489c0904
- Bugfix for DMI-Forcetheorem and parallel calculations · 3092b242
  Daniel Wortmann authored Feb 04, 2019
  
  3092b242
01 Feb, 2019 6 commits
- Fix wrong array size in abcrot call in io/writeBasis.F90 · bfaea469
  Gregor Michalicek authored Feb 01, 2019
  
  bfaea469
- Another bugfix in io/writeBasis.F90 · f9f135c7
  Gregor Michalicek authored Feb 01, 2019
  
  f9f135c7
- Bugfix for zMat array size in io/writeBasis.F90 · acc6ebf5
  Gregor Michalicek authored Feb 01, 2019
  
  acc6ebf5
- remove more inf-file stuff · b45986ab
  Matthias Redies authored Feb 01, 2019
  
  b45986ab
- thou shall not break the build-system · e515a89a
  Matthias Redies authored Feb 01, 2019
  
  e515a89a
- Another try to bugfix the commit · 1ec285fb
  Daniel Wortmann authored Feb 01, 2019
  
  1ec285fb