Gernot J. Kraberger
d0f0c20865
change isinstance for new TRIQS
...
this fixes test analyse_block_structure_from_gf
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
f0de5c62b5
block_structure: add gf_struct_***_list and _dict
...
now sumk is given in the list format and
solver is given in the dict format
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
2b490d1485
block_structure: convert_gf: add G_out, let G_struct be sumk
2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
6c908e9c6e
block_structure: add check_gf method
2018-10-08 21:29:49 +02:00
Manuel
ba0cfa9013
Add doc to VASP converter concerning block structure
2018-07-09 10:50:36 -04:00
Manuel
8a53a80e1e
Fix a few documentation issue of the VASP converter
2018-07-03 14:44:03 -04:00
Manuel
ad3a23196a
Replace pytriqs with python.
...
There are still some more occurances of pytriqs.
Is on my list to be checked.
2018-07-02 19:16:50 -04:00
Nils Wentzell
1bab92c721
Merge tag '1.5'
...
Release 1.5
2018-05-26 23:56:46 +02:00
Manuel
641dff8d01
Error message fix for wien2k_converter (issue #93 )
2018-05-24 16:51:25 -04:00
Manuel
d0ea51a1f5
Add make_copies in BlockGf construction.
2018-05-02 16:07:51 -04:00
Manuel
07397ca42e
Merge remote-tracking branch 'gernot/analyze_block_structure_from_gf' into analyze_block_structure_from_gf
2018-05-02 11:40:38 -04:00
Nils Wentzell
9d87d0be15
Updating import directives, minor correction to commit
2018-05-01 11:55:31 +02:00
leonid@cpht.polytechnique.fr
5e17d333ee
thermal cond. added to conductivity_and_seebeck
2018-04-27 12:14:50 +02:00
Gernot J. Kraberger
f8731f1bfe
Fix test
...
the testing threshold has to be more generous than the
analyzing threshold
2018-04-03 17:11:59 +02:00
Gernot J. Kraberger
086573950b
bugfix: blocks get added twice
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Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
2018-03-30 15:46:40 +02:00
Gernot J. Kraberger
2c6149228a
_get_hermitian_quantity_from_gf to avoid code duplication
2018-03-28 16:28:52 +02:00
Gernot J. Kraberger
8d6d8b53c5
SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq
2018-03-19 11:09:31 +01:00
Gernot J. Kraberger
a63169e45f
SumkDFT: check the supplied gf for every shell
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in analyse_block_structure_from_gf and
analyse_deg_shells
2018-03-01 16:09:24 +01:00
Gernot J. Kraberger
318c5a36e7
SumkDFT: adapt symm_deg_gf to work with the new deg_shells
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
25218746f4
SumkDFT: analyse_block_structure_from_gf
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
a8d86fd198
BlockStructure: fix bug with bool comparison
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
3dbc360173
BlockStructure: update test
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
7e82b3eee5
BlockStructure: add deg_shells in str function
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
c1daf2f789
BlockStructure: show warnings only when above threshold
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
ad2ee87bc7
add deg_shells to block_structure
2018-02-28 14:24:29 +01:00
Nils Wentzell
7599336e55
Fixed a bug in reading scale from POSCAR in PLOVasp
2018-02-23 10:30:16 +01:00
Nils Wentzell
586958eea9
Fixing install of python files after cmake changes
2018-02-14 16:22:11 -05:00
Dylan Simon
91ce2eef4b
Fix use of numpy.full on older numpy
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Was failing test srvo3_transp on centos:
File "/home/build/dft_tools/python/sumk_dft_tools.py", line 947, in <dictcomp>
for direction in self.directions}
AttributeError: 'module' object has no attribute 'full'
2018-02-13 15:42:09 -05:00
Manuel
1158e2cacc
Fix installation of python sources in CMakeLists
2018-02-06 16:44:11 -05:00
Manuel
f9cc1b082c
Merge branch '_wip_cmake' into unstable
2018-01-22 19:03:35 -05:00
Olivier Parcollet
1a0ba43f8d
Continued
2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da
WIP
2017-12-07 15:56:05 +01:00
Gernot J. Kraberger
78b8b1d0ee
Fix default value of filename in calc_density_correction
2017-10-24 09:57:32 +02:00
Gernot J. Kraberger
d00575632c
Fix default value of filename in calc_density_correction
2017-10-24 09:49:54 +02:00
mzingl
d181378115
Merge pull request #77 from HugoStrand/unstable
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[sumk] gf.N1 deprecation warning fix
2017-10-17 20:03:12 +02:00
Manuel Zingl
e5cd5c5aba
Fix bug in writing qdmft file
2017-10-16 10:15:20 +02:00
Manuel Zingl
3f7b9f6843
Fix bug in writing of qdmft file
2017-10-16 10:12:32 +02:00
Hugo U. R. Strand
56480d50c5
[sumk] gf.N1 deprecation warning fix
2017-10-04 17:50:20 -04:00
Oleg E. Peil
8f28fcf41f
Fixed issue #75
2017-08-17 16:31:01 +02:00
Oleg E. Peil
974aa08e14
Fixed a bug in reading scale from POSCAR in PLOVasp
2017-04-20 13:58:24 +02:00
Olivier Parcollet
d7d720141e
Port to new Python interface for Gf
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- Minor changes
- tests are ok
2017-04-06 09:25:17 +02:00
Hiroshi Shinaoka
129ae1e068
Fixed bugs. The latest numpy accepts only an integer as an index.
2017-03-17 21:05:09 +09:00
Oleg Peil
8378013faa
Merge branch 'master' into vasp
...
Conflicts:
doc/guide/dftdmft_selfcons.rst
python/CMakeLists.txt
python/converters/__init__.py
python/sumk_dft.py
test/CMakeLists.txt
2017-01-27 12:19:03 +01:00
Oleg E. Peil
776e0a31d1
Fixed a type in POSCAR read routine
2016-12-31 14:55:25 +01:00
Oleg E. Peil
05f9ba5e8a
Fixed a bug in density correction calculation (GK)
2016-12-31 14:46:51 +01:00
Oleg E. Peil
ac46611e51
Fixed freezing issue in CSC run; better exception handling
...
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.
Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
2016-12-31 14:42:43 +01:00
Oleg E. Peil
61f11bcff4
Fixed a small typo in sc_dmft.py
2016-12-31 11:13:29 +01:00
Oleg E. Peil
0de5b930f1
Removed k-phases from projectors and fixed tests
...
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
2016-12-31 10:51:38 +01:00
Manuel Zingl
aad9a916aa
Add option to pass delta for dichotomy to calc_mu
2016-11-03 11:57:20 +01:00
Gernot J. Kraberger
bb83c886fd
fix bug in d8483a0
when n_corr != n_inequiv
2016-10-03 16:56:04 +02:00