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723 Commits 10 Branches 21 Tags 87 MiB
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90 Commits

Author SHA1 Message Date
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
aichhorn
d54f157e17 changed default in calculate_diagonalisation_matrix to calculate in 
solver structure
 2020-03-27 23:45:35 +01:00
aichhorn
00194a4617 Bugfix in calculate_density_matrix for purely imaginary off-diagonals 2020-02-26 14:38:32 +01:00
aichhorn
b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Manuel
35584a841c Add test for calculate_diagonalization_matrix 2019-08-15 20:18:40 -04:00
Manuel
9839dcdf9e Make mu and total density real 2019-08-15 13:12:12 -04:00
Manuel
796e05ea64 Rewrite calculate_diagonalization_matrix 2019-08-12 19:23:27 -04:00
Manuel
46d9229722 Beautify check density imag part 2019-08-12 16:28:49 -04:00
Hermann Schnait
b9a20200ca Merge branch 'gernotsandmychanges' into HEAD 2019-07-18 14:27:13 +02:00
Hermann Schnait
e7cddf3e7e Bugfix in calculate_diagonalization_matrix for more than one deg shell 2019-07-18 14:16:38 +02:00
Hermann Schnait
e40f315989 Implement calculate_diagonalization_matrix method into SK 2019-07-18 14:16:37 +02:00
Hermann Schnait
9bc4643fdf Update unit tests and bugfixes in BlockStructure 2019-07-18 14:15:43 +02:00
Hermann Schnait
f695ccac7a Ignore imaginary part of the density when calculating mu 2019-07-18 14:15:42 +02:00
Hermann Schnait
d66950a043 Remove show_warning again as it is not necessary anymore 2019-07-18 14:15:37 +02:00
Hermann Schnait
159ee1166e Thread show_warnings through to extract_gloc in SK 2019-07-18 14:15:36 +02:00
Hermann Schnait
743ff09cac Changed 'orb' parameter to 'ish' for consistency 2019-07-18 14:15:35 +02:00
Gernot J. Kraberger
8e4c923d21 [block_structure] create_matrix etc. 2019-07-18 13:56:54 +02:00
Gernot J. Kraberger
f0b1599379 SumkDFT: transform in calc_dc 2019-07-18 13:56:53 +02:00
Gernot J. Kraberger
8130d6b9fc block_structure: pick_gf_struct_sumk with transformation 
plus little bug fixes
 2019-07-18 13:56:53 +02:00
Gernot J. Kraberger
bc78560ee1 block_structure: add corr_to_inequiv 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
31cb7a0ea4 block_structure: prepare for transformation 
this includes some TODOs that need to be fixed
 2019-07-18 13:56:49 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
2069d251a0 fixed bug with n_orbitals for H(k) 2019-07-03 11:16:30 +02:00
Malte Schüler
1fc15390d6 plovasp: implemented csc for hk format 2019-07-02 14:06:12 +02:00
aichhorn
10e0143413 make total_density in calc_mu a real number 2019-06-13 16:06:00 +02:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Gernot J. Kraberger
9076baf9d6 sumk_dft: split transform_to_sumk_blocks from put_Sigma 
this is done in a backward-compatible manner
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
d8a2693123 block_structure: introduce space parameter 
in methods convert_gf, create_gf, check_gf
 2018-10-08 21:29:49 +02:00
Gernot J. Kraberger
ef979199af sumk_dft: split transform_to_solver_blocks from extract_G_loc 
this is done in a backward-compatible manner
 2018-10-08 21:29:49 +02:00
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
Manuel
ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Manuel
d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
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 
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 
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
ad2ee87bc7 add deg_shells to block_structure 2018-02-28 14:24:29 +01:00
Gernot J. Kraberger
78b8b1d0ee Fix default value of filename in calc_density_correction 2017-10-24 09:57:32 +02:00
mzingl
d181378115 Merge pull request #77 from HugoStrand/unstable 
[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
Hugo U. R. Strand
56480d50c5 [sumk] gf.N1 deprecation warning fix 2017-10-04 17:50:20 -04:00
Olivier Parcollet
d7d720141e Port to new Python interface for Gf 
- Minor changes
- tests are ok
 2017-04-06 09:25:17 +02:00
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
05f9ba5e8a Fixed a bug in density correction calculation (GK) 2016-12-31 14:46:51 +01:00
Manuel Zingl
aad9a916aa Add option to pass delta for dichotomy to calc_mu 2016-11-03 11:57:20 +01:00