Commits · f8cd0f91a191159b5bedb95ee57ab43d8431e5cf · fleur / fleur

19 Jul, 2016 2 commits
- More changes needed for on the fly generation of starting density · f8cd0f91
  Daniel Wortmann authored Jul 19, 2016
  
  f8cd0f91
- Changed behaviour of strho switch. It is now only controlling if FLEUR is... · 91b74196
  Daniel Wortmann authored Jul 19, 2016
```
Changed behaviour of strho switch. It is now only controlling if FLEUR is stopping after generating a
starting density.
```
  91b74196
15 Jul, 2016 2 commits
- Bugfix for previous commit of Uliana · f85decd1
  Daniel Wortmann authored Jul 15, 2016
  
  f85decd1
- Played around with construction of overlap matrix. New routine using · 2507ed87
  Daniel Wortmann authored Jul 15, 2016
```
zherk tested to be faster than standard approach
```
  2507ed87
14 Jul, 2016 3 commits
- MPI_barrier in cdn_read added · f561b7ed
  Uliana Alekseeva authored Jul 14, 2016
  
  f561b7ed
- Ajustments to the new ELPA library (2015.11.001) · 28540495
  Uliana Alekseeva authored Jul 14, 2016
  
  28540495
- rgs.F90 added to the list for creating inpgen executable · 08834bc0
  Uliana Alekseeva authored Jul 14, 2016
  
  08834bc0
13 Jul, 2016 3 commits
- Put argument handling into seperate module · cc954abd
  Daniel Wortmann authored Jul 13, 2016
  
  cc954abd
- Merge branch 'develop' of ifflinux.iff.kfa-juelich.de:fleur into develop · 15a23533
  Uliana Alekseeva authored Jul 13, 2016
```
Conflicts:
	juDFT/time.F90
```
  15a23533
- Output was corrected to prevent the debug-version from crushing. · 48113773
  Uliana Alekseeva authored Jul 13, 2016
  
  48113773
12 Jul, 2016 2 commits
- Merge branch 'develop' of fleur-git:fleur into develop · 4601aaea
  Daniel Wortmann authored Jul 12, 2016
  
  4601aaea
- Updated timing routines · 7f919dd2
  Daniel Wortmann authored Jul 12, 2016
  
  7f919dd2
11 Jul, 2016 4 commits
- Merge branch 'develop' of fleur-git:fleur into develop · 0d664403
  Daniel Wortmann authored Jul 11, 2016
  
  0d664403
- Fixed typo in chani · 3272afd9
  Daniel Wortmann authored Jul 11, 2016
  
  3272afd9
- Merge branch 'develop' of fleur-git:fleur into develop · 57254036
  Daniel Wortmann authored Jul 11, 2016
  
  57254036
- removed -parallel option from jureca build config. This does not work · 5ca1668a
  Daniel Wortmann authored Jul 11, 2016
  
  5ca1668a
08 Jul, 2016 9 commits
- Broadcast dimension%nv2d in inp.xml code path · fd379e88
  Gregor Michalicek authored Jul 08, 2016
  
  fd379e88
- Broadcast some more parameters in inp.xml code path · 13e1032b
  Gregor Michalicek authored Jul 08, 2016
  
  13e1032b
- Broadcast dimension%neigd in inp.xml code path · b8f321de
  Gregor Michalicek authored Jul 08, 2016
  
  b8f321de
- Broadcast dimension%nvd in inp.xml code path · f8cddf4d
  Gregor Michalicek authored Jul 08, 2016
  
  f8cddf4d
- Even better fix for last commit · 5daa9eb6
  Daniel Wortmann authored Jul 08, 2016
  
  5daa9eb6
- Fixed previous commit · 01743209
  Daniel Wortmann authored Jul 08, 2016
  
  01743209
- Introduced additional check to avoid checking empty list · bce67055
  Daniel Wortmann authored Jul 08, 2016
  
  bce67055
- Bugfix left over from last change in eig66_da · 42c2995b
  Daniel Wortmann authored Jul 08, 2016
  
  42c2995b
- Updated direct access IO of eig-file to deal with situations in which the no of · 14dd64af
  Daniel Wortmann authored Jul 08, 2016
```
states changes between reading and writing
```
  14dd64af
07 Jul, 2016 6 commits
- Remove xml output for mpi%irank.NE.0 in eigen/lodpot.f90 · 3100a956
  Gregor Michalicek authored Jul 07, 2016
  
  3100a956
- Beuautified some error messages in io/xmlOutput.F90. · 615d21ec
  Gregor Michalicek authored Jul 07, 2016
  
  615d21ec
- Bugfix: broadcast dimension%ncvd in inp.xml code path · 8c6af69e
  Gregor Michalicek authored Jul 07, 2016
  
  8c6af69e
- Adjusted Test to Reality · 81a75a87
  Daniel Wortmann authored Jul 07, 2016
  
  81a75a87
- Merge branch 'develop' of fleur-git:fleur into develop · f5f3a7b6
  Daniel Wortmann authored Jul 07, 2016
  
  f5f3a7b6
- Fixed a problem in MPI 1sided communication. · 932f3830
  Daniel Wortmann authored Jul 07, 2016
  
  932f3830
06 Jul, 2016 4 commits
- Correct new atom positions in relaxation step · 7b296e1e
  Gregor Michalicek authored Jul 06, 2016
```
The atom positions were wrong because the array zat in
force/geo.f90 was not initialized.
```
  7b296e1e
- Fixed incorrect force contribution A21 · 30a3f7ef
  Gregor Michalicek authored Jul 06, 2016
```
The error was due to an unintended swapping of
tdu with tud in write_tlmplm.
```
  30a3f7ef
- Removed debugging output · b97c83d0
  Daniel Wortmann authored Jul 06, 2016
  
  b97c83d0
- Bugfix in eig66_mem that was relevant in systems using LOs · a65b57f8
  Daniel Wortmann authored Jul 06, 2016
  
  a65b57f8
05 Jul, 2016 5 commits
- Fixed some bugs in force calculation (more to come) · 2563febf
  Gregor Michalicek authored Jul 05, 2016
```
The here fixed bugs are due to a missing division by 2*Pi wherever
the old cotra1 subroutine was replaced by a call to MATMUL.
```
  2563febf
- Added some initialization of variables to allow to run with strict compiler checks · f8fdca37
  Daniel Wortmann authored Jul 05, 2016
  
  f8fdca37
- Bugfix uninitalized variable · bafd5fe1
  Daniel Wortmann authored Jul 05, 2016
  
  bafd5fe1
- Bugfix nsld was not initialized if ndir.ne.-3 · a7ff752f
  Daniel Wortmann authored Jul 05, 2016
  
  a7ff752f
- Merge branch 'develop' of fleur-git:fleur into develop · 36d9b292
  Daniel Wortmann authored Jul 05, 2016
  
  36d9b292