Commits · 25a42faf92eed7526fafa478a6b8e663f6db987a · fleur / fleur

19 Sep, 2018 1 commit
- fix etot typo · 25a42faf
  Matthias Redies authored Sep 19, 2018
  
  25a42faf
17 Sep, 2018 6 commits
- now intel should compile · 89a6a65b
  Matthias Redies authored Sep 17, 2018
  
  89a6a65b
- try this for compiling intel · e56978df
  Matthias Redies authored Sep 17, 2018
  
  e56978df
- try this for compiling intel · 242c5afb
  Matthias Redies authored Sep 17, 2018
  
  242c5afb
- upcase keywords for ancient fortran · 03cef7ee
  Matthias Redies authored Sep 17, 2018
  
  03cef7ee
- add use statement · 0f933916
  Matthias Redies authored Sep 17, 2018
  
  0f933916
- adaptet input for etotal xc-functionals · dcd5b476
  Matthias Redies authored Sep 17, 2018
  
  dcd5b476
14 Sep, 2018 6 commits
- fix energy-functional · 7788609c
  Matthias Redies authored Sep 14, 2018
  
  7788609c
- only access EnergyDen if present · 64384ece
  Matthias Redies authored Sep 14, 2018
  
  64384ece
- fix chase(ish) · 063b1fc8
  Matthias Redies authored Sep 14, 2018
  
  063b1fc8
- introduce ifdefs for chase · f8bbc629
  Matthias Redies authored Sep 14, 2018
  
  f8bbc629
- some debugging stuff · 4587585c
  Matthias Redies authored Sep 14, 2018
  
  4587585c
- morning merge · a414c9a1
  Matthias Redies authored Sep 14, 2018
  
  a414c9a1
13 Sep, 2018 11 commits
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · ed8a3553
  Gregor Michalicek authored Sep 13, 2018
  
  ed8a3553
- Keep core exchange also for non l_calhf iterations · 969f97e4
  Gregor Michalicek authored Sep 13, 2018
  
  969f97e4
- more formating · 0d31f0ab
  Matthias Redies authored Sep 13, 2018
  
  0d31f0ab
- more formating · 3888d53a
  Matthias Redies authored Sep 13, 2018
  
  3888d53a
- merge develop · 9f14d233
  Matthias Redies authored Sep 13, 2018
  
  9f14d233
- remove ancient stuff from develop · b2b46414
  Matthias Redies authored Sep 13, 2018
  
  b2b46414
- cleanup · 76c7bed1
  Matthias Redies authored Sep 13, 2018
  
  76c7bed1
- some cosmetics · a81e8a17
  Matthias Redies authored Sep 13, 2018
  
  a81e8a17
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · a545ac04
  Daniel Wortmann authored Sep 13, 2018
  
  a545ac04
- Bugfixes for ChASE + infrastructure to control the tolerance · ca45ad31
  Daniel Wortmann authored Sep 13, 2018
  
  ca45ad31
- fix bugs in broadcast & otherwise · de788077
  Matthias Redies authored Sep 13, 2018
  
  de788077
12 Sep, 2018 10 commits
- Set minDistance in inp.xml template to 1.0e-5 by default · a98e5ee5
  Gregor Michalicek authored Sep 12, 2018
```
...This is to save the climate. :)
```
  a98e5ee5
- formating fixed · 6b543aa2
  Matthias Redies authored Sep 12, 2018
  
  6b543aa2
- hopefully sucessful merge · df877d36
  Matthias Redies authored Sep 12, 2018
  
  df877d36
- put changes on branch · cbac3b75
  Matthias Redies authored Sep 12, 2018
  
  cbac3b75
- Updated backup input Schema · 0bf8699e
  Daniel Wortmann authored Sep 12, 2018
  
  0bf8699e
- Added proprocessor statements to enable compilation without libxc again · c119ccdb
  Daniel Wortmann authored Sep 12, 2018
  
  c119ccdb
- Fix for libxc starting density · 38ba22c5
  Daniel Wortmann authored Sep 12, 2018
  
  38ba22c5
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 52ffb542
  Daniel Wortmann authored Sep 12, 2018
  
  52ffb542
- moved some MPI calls around. Seems to fix some problems with parallelization · bb581cf3
  Daniel Wortmann authored Sep 12, 2018
  
  bb581cf3
- LibXC controll now possible by name or number · 6873045e
  Matthias Redies authored Sep 12, 2018
  
  6873045e
11 Sep, 2018 4 commits
- switch to freeformat · 65ec9ddd
  Matthias Redies authored Sep 11, 2018
  
  65ec9ddd
- remain in the fixedformat version · a99b24bf
  Matthias Redies authored Sep 11, 2018
  
  a99b24bf
- fixed jspin=2 initial guess for libxc · fbd7a926
  Matthias Redies authored Sep 11, 2018
  
  fbd7a926
- Let's just copy the XML result for now · 4c3403d8
  Matthias Redies authored Sep 11, 2018
  
  4c3403d8
10 Sep, 2018 2 commits
- Comment out a line in the CuDOSXML test again. · a468fbd1
  Gregor Michalicek authored Sep 10, 2018
```
...I remembered that it produced compiler-dependent results.
```
  a468fbd1
- Adapt several tests to recent changes in differ · 0f2bb362
  Gregor Michalicek authored Sep 10, 2018
  
  0f2bb362