Commits · 969a7a51fc49d23f350a41693ed881c91b3293ae · fleur / fleur · GitLab

27 Apr, 2018 3 commits
- Merge branch 'develop' into 'xc-pot-refactor' · 969a7a51
  Daniel Wortmann authored Apr 27, 2018
```
# Conflicts:
#   types/types.F90
```
  969a7a51
- Some preparations for libxc GGA implementation. Still not working. Additional... · ffaa9200
  Daniel Wortmann authored Apr 27, 2018
```
Some preparations for libxc GGA implementation. Still not working. Additional derivative has to be implemented....
```
  ffaa9200
- Added link&compile options for locally installed libraries to CI script · 9ef34c81
  Daniel Wortmann authored Apr 27, 2018
  
  9ef34c81
26 Apr, 2018 7 commits
- Bugfix for slice plots and HDF5 · 917abc43
  Gregor Michalicek authored Apr 26, 2018
  
  917abc43
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · ee533762
  Daniel Wortmann authored Apr 26, 2018
  
  ee533762
- Fixed HDF5 IO · c3137481
  Daniel Wortmann authored Apr 26, 2018
  
  c3137481
- Add missing indizes to arrays in t_dos type · c9a840fc
  Gregor Michalicek authored Apr 26, 2018
  
  c9a840fc
- Separate t_dos type from t_regionCharges type · a60be6e5
  Gregor Michalicek authored Apr 26, 2018
  
  a60be6e5
- Add sumBandsVac subroutine to t_regionCharges type · efb8c4c6
  Gregor Michalicek authored Apr 26, 2018
  
  efb8c4c6
- Added cmake tests for libxc, fixed implementation of libxc · b4fa1066
  Daniel Wortmann authored Apr 26, 2018
  
  b4fa1066
25 Apr, 2018 10 commits
- Guess what?! ...more cleanup in cdn/cdnval.F90 · a94ac1a2
  Gregor Michalicek authored Apr 25, 2018
  
  a94ac1a2
- More subroutines for the t_force type · d970cdc8
  Gregor Michalicek authored Apr 25, 2018
  
  d970cdc8
- Move some code from cdn/cdnval.F90 to cdn/vacden.F90 · 74cf9fcc
  Gregor Michalicek authored Apr 25, 2018
  
  74cf9fcc
- Some more cleanup in cdn/cdnval.F90 · 141d696a
  Gregor Michalicek authored Apr 25, 2018
  
  141d696a
- Move some cdnval related timers to the actually associated subroutines · 7fe29d49
  Gregor Michalicek authored Apr 25, 2018
  
  7fe29d49
- Introduce more subroutines to t_denCoeffsOffdiag type · aef7be8e
  Gregor Michalicek authored Apr 25, 2018
  
  aef7be8e
- Bugfix in MPI code · 6ace9e6e
  Daniel Wortmann authored Apr 25, 2018
  
  6ace9e6e
- Some bugfixes · 8cee139b
  Daniel Wortmann authored Apr 25, 2018
  
  8cee139b
- Implementation of an simple interface to libxc · 030c2dc7
  Daniel Wortmann authored Apr 25, 2018
  
  030c2dc7
- Bugfixes for MPI codepath · 5ee63ee0
  Daniel Wortmann authored Apr 25, 2018
  
  5ee63ee0
24 Apr, 2018 11 commits
- Removed xcpot from mpi_bc_all. MPI broadcast of xcpot is still missing · 2ea30680
  Daniel Wortmann authored Apr 24, 2018
  
  2ea30680
- Eliminate l_fmpl variable in cdn/cdnval.F90 · 57b086ad
  Gregor Michalicek authored Apr 24, 2018
  
  57b086ad
- Change order of "slice OK" ending and call to cdncore · 4588f100
  Gregor Michalicek authored Apr 24, 2018
  
  4588f100
- Move doswrite and Ek_write_sl to main/cdngen.F90 · 25773d9a
  Gregor Michalicek authored Apr 24, 2018
  
  25773d9a
- Introduce t_gVacMap type to cdn/cdnval.F90 · fe411e52
  Gregor Michalicek authored Apr 24, 2018
```
+more cleanup
```
  fe411e52
- Adjusted depencencies of inpgen to make it compile · 35934fa4
  Daniel Wortmann authored Apr 24, 2018
  
  35934fa4
- Refactoring of xc-pot started, does not compile properly yet · d5208d7d
  Daniel Wortmann authored Apr 24, 2018
  
  d5208d7d
- More cleanup in cdn/cdnval.F90 · 401d204f
  Gregor Michalicek authored Apr 24, 2018
  
  401d204f
- Minor cleanup in cdn/cdnval.F90 · b7cf3c84
  Gregor Michalicek authored Apr 24, 2018
  
  b7cf3c84
- Introduce calcDenCoeffs subroutine to cdn/cdnval.F90 · f9e91577
  Gregor Michalicek authored Apr 24, 2018
  
  f9e91577
- Bugfix for eigenvactor parallelization in cdnval · 0865b1d2
  Gregor Michalicek authored Apr 24, 2018
  
  0865b1d2
23 Apr, 2018 9 commits
- Merge branch 'vgen-refactor' into 'develop' · dfb2193a
  Daniel Wortmann authored Apr 23, 2018
```
Vgen refactoring finished

See merge request fleur/fleur!2
```
  dfb2193a
- Update mpmom.F90 to fix last commit · ff31ed59
  Daniel Wortmann authored Apr 23, 2018
  
  ff31ed59
- Minor cleanup related with last commit · fe834ea8
  Gregor Michalicek authored Apr 23, 2018
  
  fe834ea8
- Introduce t_cdnvalKLoop type · 09adadde
  Gregor Michalicek authored Apr 23, 2018
```
+make io/eig66_mem.F90 read_eig capable to read only certain bands
```
  09adadde
- Merge branch 'develop' into 'vgen-refactor' · d3272780
  Daniel Wortmann authored Apr 23, 2018
```
# Conflicts:
#   init/initParallelProcesses.F90
#   init/old_inp/fleur_init_old.F90
#   main/fleur_init.F90
#   vgen/mpmom.F90
```
  d3272780
- Bugfix. pw_w in type potden was not deallocated in noco case. · 84dff9d2
  Daniel Wortmann authored Apr 23, 2018
  
  84dff9d2
- Some cleanup and documentation added · 8d0ef065
  Daniel Wortmann authored Apr 23, 2018
  
  8d0ef065
- Bugfix, no rhodirgen anymore · a395b56f
  Daniel Wortmann authored Apr 23, 2018
  
  a395b56f
- Moved generation of ratated density into vgen, vmatgen into vgen_finalize, Bugfixes in MPI · e7322d58
  Daniel Wortmann authored Apr 23, 2018
  
  e7322d58