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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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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
elk interface bug fixes
#198
AlynJ
closed
2 years ago
1
Small bug in `SumkDFTTools.spaghettis(mesh=mesh)`
#193
jrhui
closed
2 years ago
2
Small bug in `SumkDFTTools.spaghettis(mesh=mesh)`
#192
jrhui
closed
2 years ago
0
Wannier90Converter abort in case of incorrectly mapped shells
#191
phibeck
closed
2 years ago
0
add_dc always uses rotloc rotations
#190
hschnait
closed
2 years ago
1
Calc_density_correction with Quantum Espresso
#189
phibeck
closed
3 years ago
0
indmftpr helper script
#186
harrisonlabollita
closed
2 years ago
10
Vectorize omega when calculating spectral function
#185
jkarp314
closed
3 years ago
0
combine case.almblm_*
#183
jrhui
closed
3 years ago
1
W90
#180
phibeck
closed
3 years ago
0
Largest imaginary element of delta(infty) e.g. of the local part of G0: 1e-10, is larger than the set parameter imag_threshold 1e-13
#178
quantumable
closed
3 years ago
11
have user specify frequency mesh when initializing SumKDFT object
#177
jkarp314
closed
2 years ago
0
Bugfixes in blockstructure.py in case of n_corr_shells != n_inequiv_shells
#176
hschnait
closed
3 years ago
0
UserWarning: Block up maximum difference
#175
ZhijieFan
closed
1 year ago
2
ISMEAR=0 work?
#174
quantumable
closed
3 years ago
17
Normalization of kwghts in plovasp
#173
thenoursehorse
closed
3 years ago
3
VASP 6 and ISYM > 0
#172
thenoursehorse
closed
3 years ago
8
Bugfix in block_structure.py for multi-shell-systems
#171
hschnait
closed
3 years ago
1
Added parameter kpts_to_write to SumkDFT.calc_density_correction
#170
merkelm
closed
3 years ago
0
Updates to Wannier90Converter:
#169
phibeck
closed
3 years ago
0
Trace of the density matrix is 1.00018 instead of 1
#168
karlabaumann
closed
3 years ago
3
a
#167
ghost
closed
3 years ago
2
update SVO tutorial for dft tools 3
#166
jkarp314
closed
3 years ago
0
qsub running
#165
viridibang
closed
3 years ago
4
locproj.F
#164
viridibang
closed
3 years ago
7
Converters can be run in non-MPI environment
#163
shinaoka
closed
3 years ago
3
Remove mpi dependence from converters/*.py
#162
shinaoka
closed
3 years ago
18
Updates in wannier90.py
#161
phibeck
closed
3 years ago
2
[doc] Outdated hubbardI tutorial Ce-gamma.py
#160
Reyhanehe
opened
3 years ago
2
elk_bands_update [Doc]
#159
AlynJ
closed
3 years ago
0
triqs3 bugfix in doc
#158
hschnait
closed
3 years ago
1
SumK assumes beta=40 and n_iw=1025
#157
the-hampel
closed
2 years ago
2
problem with triqs version
#156
Reyhanehe
closed
2 years ago
2
SP calculation
#155
Reyhanehe
closed
3 years ago
6
Fix bugs in website tutorial
#154
70akaline
closed
3 years ago
1
Bug report: dmftproj cannot start with website example with WIEN2k 19.2
#153
70akaline
closed
1 year ago
5
sum_k.calc_mu exposes dichotomy parameter max_loops
#152
merkelm
closed
4 years ago
3
Elk converter
#151
AlynJ
closed
4 years ago
0
ERROR: eigenvalue mismatch between equivalent shells
#150
ZhijieFan
closed
3 years ago
2
Wien2k converter crashes
#149
johanjoensson
opened
4 years ago
0
Error in symetries from dmftproj
#148
johanjoensson
opened
4 years ago
3
Added new possible bases for rotations to wannier converter
#147
merkelm
closed
4 years ago
1
Adding kpoint basis, and store kpts in cartesian coordinates for Vasp converter
#146
the-hampel
closed
4 years ago
1
Merge branch 'py3' into unstable
#145
the-hampel
closed
4 years ago
0
warning for set_Sigma if ReFreqMesh is too small
#144
jkarp314
closed
4 years ago
1
optionally give Fermi energy in Wannier90 converter
#143
jkarp314
closed
4 years ago
4
Feature request
#142
chuffa
closed
4 years ago
2
dmftproj: add option to specify band indices
#141
mzingl
closed
4 years ago
5
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