Commits · 7d728dfcd3f547f0dc576ddb2e81548b57f92a4d · fleur / fleur · GitLab

22 Feb, 2019 11 commits
- Some coding for atomic hamiltonian · 7d728dfc
  Henning Janssen authored Feb 22, 2019
  
  7d728dfc
- Merge branch 'develop' into DFT+HubbardI · 18490aa8
  Henning Janssen authored Feb 22, 2019
  
  18490aa8
- Changed the input again to not break everything · e544d13c
  Henning Janssen authored Feb 22, 2019
  
  e544d13c
- Changed initialization of onsite gf · a016e350
  Henning Janssen authored Feb 22, 2019
  
  a016e350
- Changed reading in of U parameters · 95d59578
  Henning Janssen authored Feb 22, 2019
  
  95d59578
- Merge branch 'mixer' into 'develop' · 1e77c05a
  Daniel Wortmann authored Feb 22, 2019
```
Refactoring of Mixer finished

See merge request fleur/fleur!25
```
  1e77c05a
- small changes · 2d522a5c
  Henning Janssen authored Feb 22, 2019
  
  2d522a5c
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 13adb7a0
  Miriam Hinzen authored Feb 22, 2019
  
  13adb7a0
- Fix Bug in Film-Case Kerker Preconditioner · 2aa60e57
  Miriam Hinzen authored Feb 22, 2019
  
  2aa60e57
- Merge branch 'develop' into DFT+HubbardI · 8b20def2
  Henning Janssen authored Feb 22, 2019
  
  8b20def2
- pre merge · e5052840
  Henning Janssen authored Feb 22, 2019
  
  e5052840
21 Feb, 2019 7 commits
- Another small bugfix · 5175e5ca
  Daniel Wortmann authored Feb 21, 2019
  
  5175e5ca
- Some preparations for noco-calculations · 43a5caf3
  Henning Janssen authored Feb 21, 2019
  
  43a5caf3
- Added preliminary structure for setting up the atomic hamiltonian · dd5511e5
  Henning Janssen authored Feb 21, 2019
  
  dd5511e5
- Moved initialization of gOnsite and added arrays for noco case · d920258b
  Henning Janssen authored Feb 21, 2019
  
  d920258b
- Bugfix in reading of VCA charge · c06c57f7
  Daniel Wortmann authored Feb 21, 2019
  
  c06c57f7
- Small fix to last commit · ad82a679
  Henning Janssen authored Feb 21, 2019
  
  ad82a679
- Made the calculation of onsite GF elements independent of DFT+HIA · 9e6f996c
  Henning Janssen authored Feb 21, 2019
  
  9e6f996c
20 Feb, 2019 10 commits
- Added io functionality for relax.xml file · cf50469f
  Daniel Wortmann authored Feb 20, 2019
  
  cf50469f
- file name change · 95fc5b87
  Henning Janssen authored Feb 20, 2019
  
  95fc5b87
- Changed subroutines to calculate u-tensor to make it easily usable in other circumstances · 9ce9b381
  Henning Janssen authored Feb 20, 2019
  
  9ce9b381
- Reduced the number of necessary input parameters · 5408846a
  Henning Janssen authored Feb 20, 2019
  
  5408846a
- Started to decouple onsite GF from DFT+HIA · 750464ce
  Henning Janssen authored Feb 20, 2019
  
  750464ce
- Added VCA functionality · 91346aa2
  Daniel Wortmann authored Feb 20, 2019
  
  91346aa2
- Merge branch 'develop' into DFT+HubbardI · a01dc947
  Henning Janssen authored Feb 20, 2019
  
  a01dc947
- Some fixes in magnetic case and added calculation of effective exchange interaction · a8fd70fc
  Henning Janssen authored Feb 20, 2019
  
  a8fd70fc
- Added reading in of U and J and modified umtx.f90 and uj2f.f90 to also... · 5644436a
  Henning Janssen authored Feb 20, 2019
```
Added reading in of U and J and modified umtx.f90 and uj2f.f90 to also calculate u-tensor for these sites
```
  5644436a
- Added functionality to calculate E&B-Fields · 12b9c6ea
  Daniel Wortmann authored Feb 20, 2019
  
  12b9c6ea
19 Feb, 2019 2 commits
- Merge branch 'develop' into mixer · addfc05e
  Daniel Wortmann authored Feb 19, 2019
  
  addfc05e
- Bugfix in noco-vacuum part. Should hopefully fix #233 · 0cf0bbf4
  Daniel Wortmann authored Feb 19, 2019
  
  0cf0bbf4
15 Feb, 2019 6 commits
- corrected starting density setup for vacancy (Z=0) atoms · b066adc9
  Gustav Bihlmayer authored Feb 15, 2019
  
  b066adc9
- corrected default determination of logarithmic increment for vacancy atoms (Z=0) · 05cc6105
  Gustav Bihlmayer authored Feb 15, 2019
  
  05cc6105
- Merge branch 'develop' into DFT+HubbardI · 305773cd
  Henning Janssen authored Feb 15, 2019
  
  305773cd
- Added option to add bloechl correction to tetra_weights · 6ef211de
  Henning Janssen authored Feb 15, 2019
  
  6ef211de
- Added module containing the logic of the fock basis · 42589fec
  Henning Janssen authored Feb 15, 2019
  
  42589fec
- Update postprocessInput.F90 Ugly fix to ensure normalized k-point weights · 514bb1a7
  Daniel Wortmann authored Feb 15, 2019
  
  514bb1a7
14 Feb, 2019 3 commits
- Fixed small syntax problem · ebcccf8e
  Daniel Wortmann authored Feb 14, 2019
  
  ebcccf8e
- Modified experimental parallel pulay method. · 87d45ae0
  Daniel Wortmann authored Feb 14, 2019
  
  87d45ae0
- Fixed issue with parallelization of Kerker · c645cc1b
  Daniel Wortmann authored Feb 14, 2019
  
  c645cc1b
13 Feb, 2019 1 commit
- fix comment · 0c68fb7f
  Matthias Redies authored Feb 13, 2019
  
  0c68fb7f