Commits · ff4216a544ee430cc4e0486a003518d6b1400737 · fleur / fleur

18 Jul, 2018 1 commit
- Moved Calculation of addX, ... in types/types_lapw.F90 into spin loop · ff4216a5
  Gregor Michalicek authored Jul 18, 2018
```
...otherwise the variable ispin is not defined.
```
  ff4216a5
17 Jul, 2018 2 commits
- First steps towards the banddos.hdf output · e6fe0eaa
  Gregor Michalicek authored Jul 17, 2018
  
  e6fe0eaa
- Add dummy io/banddos_io.F90 file · a728ce3e
  Gregor Michalicek authored Jul 17, 2018
```
This is going to be extended with functionality for the output of augmented
band structure data.

...It actually only is a test commit for my current development environment. :)
```
  a728ce3e
13 Jul, 2018 1 commit
- correction to index in unfolding band · 6f0eff63
  S.Rost authored Jul 13, 2018
  
  6f0eff63
12 Jul, 2018 4 commits
- errors corrected and temporary outpu deleted in types_lapw for kpoints outside of first BZ · b04af6c5
  S.Rost authored Jul 12, 2018
  
  b04af6c5
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 5fb890d3
  S.Rost authored Jul 12, 2018
  
  5fb890d3
- changes to types lapw to adapt for kpoints outside of first BZ · da4b396a
  S.Rost authored Jul 12, 2018
  
  da4b396a
- Deleted old global/types.F90 · ee8384a9
  Daniel Wortmann authored Jul 12, 2018
  
  ee8384a9
11 Jul, 2018 4 commits
- Merge branch 'xc-pot-refactor' into 'develop' · 1018338f
  Daniel Wortmann authored Jul 11, 2018
```
Merge libxc branch as GGA seems to be approximately working...

See merge request fleur/fleur!9
```
  1018338f
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 295f78fc
  Daniel Wortmann authored Jul 11, 2018
  
  295f78fc
- Updated ChASE interface · 3e23dfbd
  Daniel Wortmann authored Jul 11, 2018
  
  3e23dfbd
- Added code in types_mpimat needed by chase · e47be963
  Daniel Wortmann authored Jul 11, 2018
  
  e47be963
10 Jul, 2018 4 commits
- Merge branch 'xc-pot-refactor' of iffgit.fz-juelich.de:fleur/fleur into xc-pot-refactor · c941f55d
  Daniel Wortmann authored Jul 10, 2018
  
  c941f55d
- Corrected libxc_postprocess_gga · f951defd
  Daniel Wortmann authored Jul 10, 2018
  
  f951defd
- reordered calls to libxc · a4245c83
  Daniel Wortmann authored Jul 10, 2018
  
  a4245c83
- Modified scaling factor in laplacian · 92b2de19
  Daniel Wortmann authored Jul 10, 2018
  
  92b2de19
05 Jul, 2018 2 commits
- fix typo: carry line at wrong position · bc001df4
  Matthias Redies authored Jul 05, 2018
  
  bc001df4
- better error message for libxc inputs · 241ea5c3
  Matthias Redies authored Jul 05, 2018
  
  241ea5c3
04 Jul, 2018 7 commits
- Bugfix for input file generation with LOs · dabef5e2
  Gregor Michalicek authored Jul 04, 2018
  
  dabef5e2
- Removed dublicates of some routines with different case in filename. Caused... · 1eeae587
  Daniel Wortmann authored Jul 04, 2018
```
Removed dublicates of some routines with different case in filename. Caused problems in last Release.
```
  1eeae587
- Changed case in filename to compile on Linux.. · 045f844e
  Daniel Wortmann authored Jul 04, 2018
  
  045f844e
- Added functionality to test diagonalization (started ..) · 7684a40c
  Daniel Wortmann authored Jul 04, 2018
  
  7684a40c
- merge · f24144ac
  Matthias Redies authored Jul 04, 2018
  
  f24144ac
- Merge branch 'develop' into xc-pot-refactor · 251214fe
  Daniel Wortmann authored Jul 04, 2018
```
Conflicts:
	main/vgen.F90
	vgen/vgen_xcpot.F90
```
  251214fe
- FLEUR_Fortran_FLAGS comes from the environment · 62416176
  Matthias Redies authored Jul 04, 2018
  
  62416176
03 Jul, 2018 14 commits
- Add option to provide only last density in extra file for HDF mode · cc07bc9d
  Gregor Michalicek authored Jul 03, 2018
```
...it is used with the command line option -last_extra.
```
  cc07bc9d
- Add -electronConfig option to inpgen_help · bede872b
  Gregor Michalicek authored Jul 03, 2018
  
  bede872b
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 6d7d8df7
  S.Rost authored Jul 03, 2018
  
  6d7d8df7
- loop for jsp added to unfolding bands, working and tested with defect · 19310529
  S.Rost authored Jul 03, 2018
  
  19310529
- Added cmake code to check for broken linker and added -warn_only option to overwrite this · aae72148
  Daniel Wortmann authored Jul 03, 2018
  
  aae72148
- Bugfix in IFF.sh · 3945b049
  Daniel Wortmann authored Jul 03, 2018
  
  3945b049
- Simple bugfix for previous commit · dd44c9be
  Daniel Wortmann authored Jul 03, 2018
  
  dd44c9be
- Updated HDF5 config script and fixed bug in storing environment variables · 29927616
  Daniel Wortmann authored Jul 03, 2018
  
  29927616
- Chase only for MPI version · 1fb45894
  Daniel Wortmann authored Jul 03, 2018
  
  1fb45894
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · edb1e4bb
  Daniel Wortmann authored Jul 03, 2018
  
  edb1e4bb
- Added a special config for IFF again and removed the find_package(HDF5) from... · 42c9cf05
  Daniel Wortmann authored Jul 03, 2018
```
Added a special config for IFF again and removed the find_package(HDF5) from cmake as this fails for newer cmake versions
```
  42c9cf05
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · cf07e41e
  S.Rost authored Jul 03, 2018
  
  cf07e41e
- gnuplot output for unfolding bands added - bandstructure unfolding works for Si without lo's · 83ef2efe
  S.Rost authored Jul 03, 2018
  
  83ef2efe
- Changes to chase-MPI interface. Still not functional... · 1a4d83eb
  Daniel Wortmann authored Jul 03, 2018
  
  1a4d83eb
27 Jun, 2018 1 commit
- Fix reading in select variables for the mixed product basis · 6f927e33
  Gregor Michalicek authored Jun 27, 2018
```
...this is only a dirty quick fix. :)
```
  6f927e33