Commits · bf9ec9fb6c978671830c5db23e865c5765ef99d5 · fleur / fleur · GitLab

27 Aug, 2018 2 commits
- Small bugfix in hybrid/coulombmatrix.F90 (initialize the correct arrays to 0) · bf9ec9fb
  Gregor Michalicek authored Aug 27, 2018
  
  bf9ec9fb
- Added a script to simplifly the generation of tests and modified the testing... · 2bb6c537
  Daniel Wortmann authored Aug 27, 2018
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Added a script to simplifly the generation of tests and modified the testing environment. Documentation still missing. Contributes to #190
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  2bb6c537
24 Aug, 2018 2 commits
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 55719b61
  Daniel Wortmann authored Aug 24, 2018
  
  55719b61
- Bugfix in SS part of Hamiltonian setup. Fixes #194 · 14d7c1c0
  Daniel Wortmann authored Aug 24, 2018
  
  14d7c1c0
22 Aug, 2018 5 commits
- Correct matrix sizes at numerous places in hybrid functionals code · 3d62903b
  Gregor Michalicek authored Aug 22, 2018
  
  3d62903b
- Add error message in io/io_matrix.F90/read_matrix_DA if the matrix dimensions are wrong · b051de0b
  Gregor Michalicek authored Aug 22, 2018
  
  b051de0b
- Added explicit dimensions in calls to xcpot-routines to make code more stable.... · 0f321e18
  Daniel Wortmann authored Aug 22, 2018
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Added explicit dimensions in calls to xcpot-routines to make code more stable. Fixed bug that should fix #191.
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  0f321e18
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 353a5964
  Daniel Wortmann authored Aug 22, 2018
  
  353a5964
- Bugfix in XC potential in MT spheres in cases with many atoms different jri... · faeb8b0c
  Daniel Wortmann authored Aug 22, 2018
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Bugfix in XC potential in MT spheres in cases with many atoms different jri and jspin=2. Should fix #193 @mhoff, please check.
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  faeb8b0c
21 Aug, 2018 4 commits
- Correct size of z_nk and z_kqpt at different places in hybrid/wavefproducts.F90 · 8f68d992
  Gregor Michalicek authored Aug 21, 2018
  
  8f68d992
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 88c58337
  Daniel Wortmann authored Aug 21, 2018
  
  88c58337
- Changed symmetry handling in case of noco&inversion. · 399946d8
  Daniel Wortmann authored Aug 21, 2018
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Should fix #189. @zimmer please check!
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  399946d8
- Remove reading of the fl7para file. · 400fdf1a
  Gregor Michalicek authored Aug 21, 2018
  
  400fdf1a
20 Aug, 2018 1 commit
- Fix wrong size of zmat in hybrid/hf_setup.F90 · fc844bf3
  Gregor Michalicek authored Aug 20, 2018
  
  fc844bf3
17 Aug, 2018 1 commit
- libxc LDA test · deccfe43
  Matthias Redies authored Aug 17, 2018
  
  deccfe43
16 Aug, 2018 2 commits
- Bugfix in test for presence of HDF5 library, should fix #174 · 6573405d
  Daniel Wortmann authored Aug 16, 2018
  
  6573405d
- Apply posScale to kpoints directly upon readin as kpoints routine is not always called. · 1c9c79cd
  Daniel Wortmann authored Aug 16, 2018
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Fixes #45
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  1c9c79cd
15 Aug, 2018 3 commits
- bugfix for bugfix. Now closes #171 · 526575b7
  Daniel Wortmann authored Aug 15, 2018
  
  526575b7
- Fix in LO part for systems with second variation SOC&Inversion. Partly fixes #171 · e8a8d6c4
  Daniel Wortmann authored Aug 15, 2018
  
  e8a8d6c4
- Small fix in syntax to make PGI compiler more happy... · 5def5f50
  Daniel Wortmann authored Aug 15, 2018
  
  5def5f50
14 Aug, 2018 3 commits
- Bugfix: Calculate stepfunction also if sliceplot%iplot is true · 72b9a18e
  Gregor Michalicek authored Aug 14, 2018
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...it is needed for the qfix call in optional/pldngen.
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  72b9a18e
- enpara.f90 is needed for inpgen · 60c0f1c8
  Matthias Redies authored Aug 14, 2018
  
  60c0f1c8
- Deleted unused files, Fixes #177 · 176226ca
  Daniel Wortmann authored Aug 14, 2018
  
  176226ca
13 Aug, 2018 3 commits
- now it know about comments · ad511e1d
  Matthias Redies authored Aug 13, 2018
  
  ad511e1d
- script to identify dead code · 1e449d0e
  Matthias Redies authored Aug 13, 2018
  
  1e449d0e
- this file is not compiled · cbd42731
  Matthias Redies authored Aug 13, 2018
  
  cbd42731
10 Aug, 2018 9 commits
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 0d690f3a
  S.Rost authored Aug 10, 2018
  
  0d690f3a
- corrected unfold band output - taking into account fermi energy · 8b4abff6
  S.Rost authored Aug 10, 2018
  
  8b4abff6
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · 76cf0b83
  Daniel Wortmann authored Aug 10, 2018
  
  76cf0b83
- Fixed tests 22&29 to Fix #176 · 1feb910c
  Daniel Wortmann authored Aug 10, 2018
  
  1feb910c
- deleted eps_kpt from unfolding band because it is not needed anymore · ebc9fdb0
  S.Rost authored Aug 10, 2018
  
  ebc9fdb0
- corrected a wrong insertion in kpoints · 747c8bc3
  S.Rost authored Aug 10, 2018
  
  747c8bc3
- Delete types_rcmat.F90 Fixes #175 · 75fedacd
  Daniel Wortmann authored Aug 10, 2018
  
  75fedacd
- Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop · e542ca9f
  Daniel Wortmann authored Aug 10, 2018
  
  e542ca9f
- Bugfix in LO part. Should hopefully fix issues #173 #169 #168. @rost please... · 82cb680f
  Daniel Wortmann authored Aug 10, 2018
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Bugfix in LO part. Should hopefully fix issues #173 #169 #168. @rost please verify and close issues.
```
  82cb680f
09 Aug, 2018 5 commits
- Small bugfix to make results%ef available for the band unfolding code · 71c97298
  Gregor Michalicek authored Aug 09, 2018
  
  71c97298
- Merge branch 'develop' of juGitLab:fleur/fleur into develop · 695aa0f7
  Stefan Rost authored Aug 09, 2018
  
  695aa0f7
- added support for kpts list in unfold band · 1a445396
  Stefan Rost authored Aug 09, 2018
  
  1a445396
- change mt_grid interface to match that of pw_grid · c0ce42aa
  Matthias Redies authored Aug 09, 2018
  
  c0ce42aa
- it seems 'types_xcpot.F90' is old an obandoned · 19c9dac3
  Matthias Redies authored Aug 09, 2018
  
  19c9dac3