Commits · 75a3b3eb7cff5342968242470740623a79b9456c · fleur / fleur

01 Aug, 2019 1 commit
- Add a missing #ifdef CPP_MPI around a broadcast in init/postprocessInput.F90 · 75a3b3eb
  Gregor Michalicek authored Aug 01, 2019
  
  75a3b3eb
31 Jul, 2019 6 commits
- Add missing broadcasts for atoms%lda_u(:)%phi and atoms%lda_u(:)%theta in mpi_bc_all · fc509587
  Gregor Michalicek authored Jul 31, 2019
  
  fc509587
- Fix missing initialization in io/cdn_io.F90 · cb86a4e3
  Gregor Michalicek authored Jul 31, 2019
```
...also some cleanup in init/initParallelProcesses.F90.
```
  cb86a4e3
- Add a super important hint to xml validation error message · 420a2fd8
  Gregor Michalicek authored Jul 31, 2019
  
  420a2fd8
- Fixed spin-spirals to make it consistent with last fixes · 2c62c022
  Daniel Wortmann authored Jul 31, 2019
  
  2c62c022
- Write out default alternative k point set for bandstructure calculations · 5ad5886e
  Gregor Michalicek authored Jul 31, 2019
  
  5ad5886e
- Update nocoInputCheck.F90 to warn against constraints and moment relaxation. · 54851053
  Daniel Wortmann authored Jul 31, 2019
  
  54851053
30 Jul, 2019 4 commits
- Create a place for input parameter checks · cbe6baf1
  Gregor Michalicek authored Jul 30, 2019
  
  cbe6baf1
- Adjusted output of orbital moment · f72dc951
  Daniel Wortmann authored Jul 30, 2019
  
  f72dc951
- Removed previously added conjg in alineso · c0de7ae3
  Daniel Wortmann authored Jul 30, 2019
  
  c0de7ae3
- New attempt to bugfix SOC in first variation · cc7db29b
  Daniel Wortmann authored Jul 30, 2019
  
  cc7db29b
26 Jul, 2019 2 commits
- Change in vacuum setup. Might help with #288 · f5d8e499
  Daniel Wortmann authored Jul 26, 2019
  
  f5d8e499
- Fixes for first variation SOC · 8202ed19
  Daniel Wortmann authored Jul 26, 2019
  
  8202ed19
25 Jul, 2019 1 commit

Try to make conjg/spin-rotation more constistent, might help with , breaks... · 0991952b

Daniel Wortmann authored Jul 25, 2019

Try to make conjg/spin-rotation more constistent, might help with #288, breaks SOC+first variation test (test broken?). @tesp might reopen old issues?

0991952b

24 Jul, 2019 2 commits
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 882e3aaa
  Daniel Wortmann authored Jul 24, 2019
  
  882e3aaa
- Added STOP to avoid bug described in #289 · 0c591891
  Daniel Wortmann authored Jul 24, 2019
  
  0c591891
22 Jul, 2019 6 commits
- Fix wrong indexing in types/types_enpara.F90 · bb20fec9
  Gregor Michalicek authored Jul 22, 2019
  
  bb20fec9
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · adf05139
  Matthias Redies authored Jul 22, 2019
  
  adf05139
- hybrid & fleur · 43252a18
  Matthias Redies authored Jul 22, 2019
  
  43252a18
- Fixed determination of l_b_field switch · 64ff6f06
  Daniel Wortmann authored Jul 22, 2019
  
  64ff6f06
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 0ceb523f
  Daniel Wortmann authored Jul 22, 2019
  
  0ceb523f
- Write out noco-distance even if zero in noco case · 8e968034
  Daniel Wortmann authored Jul 22, 2019
  
  8e968034
19 Jul, 2019 4 commits
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 2bfc3d37
  Matthias Redies authored Jul 19, 2019
  
  2bfc3d37
- forcetot is uninitialized if l_geo=false · eaf2b850
  Matthias Redies authored Jul 19, 2019
  
  eaf2b850
- Writing of energy paramters no longer in OMP parallel region.Fix for #286 · eac502a1
  Daniel Wortmann authored Jul 19, 2019
  
  eac502a1
- fix #275 · 40193d03
  Matthias Redies authored Jul 19, 2019
  
  40193d03
18 Jul, 2019 2 commits
- Changed test for available parallel solvers, fixes #285 · ca3222da
  Daniel Wortmann authored Jul 18, 2019
  
  ca3222da
- Update tests_old.cmake to remove hybrid test · 3da9f690
  Daniel Wortmann authored Jul 18, 2019
  
  3da9f690
17 Jul, 2019 5 commits
- Update eig66_mem.F90, Bugfix that might solve #285 · 8c99146a
  Daniel Wortmann authored Jul 17, 2019
  
  8c99146a
- bug fix in calling priv_create_blacsgrig · ea3b8b95
  Uliana Alekseeva authored Jul 17, 2019
  
  ea3b8b95
- HAZELHEN.sh added · 34d040cc
  Uliana Alekseeva authored Jul 17, 2019
  
  34d040cc
- Only nrank=0 writes w_iks in fermie.F90 · b54f4092
  Uliana Alekseeva authored Jul 17, 2019
  
  b54f4092
- Each process writes to itself in eig66_mpi case · 49c973f8
  Uliana Alekseeva authored Jul 17, 2019
  
  49c973f8
16 Jul, 2019 7 commits
- Modified juDFT_end to ignore errors in MPI_finalize. Fixes #270 · cd5410ec
  Daniel Wortmann authored Jul 16, 2019
  
  cd5410ec
- More HDF5 fixes · 0da246d3
  Daniel Wortmann authored Jul 16, 2019
  
  0da246d3
- HDF5 fixes · fc8b37de
  Daniel Wortmann authored Jul 16, 2019
  
  fc8b37de
- Bugfix in types_cdnval · 725ded01
  Daniel Wortmann authored Jul 16, 2019
  
  725ded01
- Small bugfixes · 4402c4f1
  Daniel Wortmann authored Jul 16, 2019
  
  4402c4f1
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · e4921cb5
  Daniel Wortmann authored Jul 16, 2019
  
  e4921cb5
- Changed parallelization of cdnval · d3c897e3
  Daniel Wortmann authored Jul 16, 2019
  
  d3c897e3