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TRIQS
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dft_tools
Interface to DFT codes
https://triqs.github.io/dft_tools
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Update readElkfiles.py for file reading bug
#258
XiaoJiang-Phy
closed
4 days ago
1
cleaning up of optics part using wannierberri
#257
phibeck
closed
4 weeks ago
0
Changes in WB and adjustment of error message
#256
phibeck
closed
1 month ago
0
Use scipy.integrate.simpson instead of scipy.integrate.simps
#255
Wentzell
closed
2 months ago
2
[feat] add option to use DLR mesh in Sumk
#254
the-hampel
closed
3 months ago
0
read wannier centres and symmetry kpath from w90
#253
cnyeh
closed
3 months ago
0
Bugfix in Wannier90Converter
#252
phibeck
closed
5 months ago
1
CSC error in Wannier90Converter
#251
phibeck
closed
5 months ago
1
G_latt_iw' is not defined in calc_density_correction
#250
Soumeniisc
closed
3 months ago
2
[build] fix intel f2py build of elk converter
#249
the-hampel
closed
6 months ago
0
[feat] improved standard behavior of block struct
#248
the-hampel
closed
6 months ago
0
Print meson build logs in github actions
#247
Thoemi09
closed
7 months ago
0
Unstable
#246
gblesio
closed
4 weeks ago
1
CMake targets are not correctly configured
#245
hmenke
closed
9 months ago
1
Python 3.12 f2py compile error
#244
the-hampel
closed
11 months ago
1
Feature request: allow comments in wannier90 converter input file
#240
the-hampel
closed
11 months ago
3
[doc] fixes for Vasp interface and general doc fix
#239
the-hampel
closed
1 year ago
0
Updated spectral function routines
#238
AlynJ
closed
1 year ago
0
[PLOVasp] Fix incorrect equivalence determination of correlated shells
#237
opeil
closed
1 year ago
4
Bug report
#236
pokornyv
closed
1 year ago
6
Vasp-PLO converter does not produce correct projectors with two correlated shells
#235
merkelm
closed
1 year ago
9
fix: extract_G_loc missing Sigma_imp issue #233
#234
the-hampel
closed
1 year ago
0
Bug: extract_G_loc crashes when Sigma_imp is not set even for with_Sigma=False
#233
merkelm
closed
1 year ago
3
advanced chemical potential finder & DC correction schemes
#232
alberto-carta
closed
1 year ago
5
Vasp charge self-consistent scheme needs to be corrected
#231
the-hampel
closed
1 year ago
2
optics
#230
phibeck
closed
1 year ago
0
Elk Transport code and subsequent updates
#229
AlynJ
closed
1 year ago
5
elk-interface bug fixes
#228
AlynJ
closed
1 year ago
0
Fixed SumkDFT.calc_dc to be consistent with and without SOC
#227
merkelm
closed
1 year ago
0
Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
#226
merkelm
closed
1 year ago
2
Fixes issue with projected A(k,w)
#225
harrisonlabollita
closed
1 year ago
0
triqs mpi environment
#223
daisychoco
closed
1 year ago
0
transport kmesh check
#222
harrisonlabollita
closed
1 year ago
1
transport k-mesh consistency check
#221
harrisonlabollita
closed
1 year ago
0
Allow Wien2k Converter to leave out correlated shells while having orthonormalized projectors for these shells
#220
harrisonlabollita
closed
1 year ago
1
Different types for Gf and Gf.mesh
#219
LeoGaspard
closed
1 year ago
4
Non-collinear projectors VASP.6.
#218
dariofiosca
closed
1 year ago
0
Non-collinear projectors VASP.6.
#217
dariofiosca
closed
2 years ago
0
when using sumk with MeshReFreq calc_mu does not Fermi function for density calculation
#216
the-hampel
closed
1 year ago
1
Incorrect reordering of orbital and spin for SOC in Wannier90Converter
#215
phibeck
closed
1 year ago
4
Modify gf_struct to be in line with triqs/3.1.x
#208
hschnait
closed
2 years ago
1
Use rotloc matrix in add_dc only when use_rotations is True (Issue #190)
#207
hschnait
closed
2 years ago
1
BUGFIX: negative k vectors in QE nscf.out
#206
alberto-carta
closed
2 years ago
1
Bugfix for analyse_block_structure in sumk_dft
#205
phibeck
closed
2 years ago
5
Implementation for non-collinear and spin-orbit calculations in vasp.6.*
#204
dariofiosca
closed
2 years ago
0
Updated W90 converter: bug fixes for SOC, code restructured, more tests
#203
merkelm
closed
2 years ago
0
Updated W90 converter: bug fixes for SOC, code restructured, more tests
#202
merkelm
closed
2 years ago
0
Previous commit still not correct for multiple impurities. For now re…
#201
phibeck
closed
2 years ago
0
Bugfix in Wannier90Converter
#200
phibeck
closed
2 years ago
0
Make sure Wannier90 Hamiltonian is Hermitian (remove diagonal complex entries)
#199
phibeck
closed
2 years ago
0
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