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617 Commits 10 Branches 20 Tags 84 MiB
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406 Commits

Author SHA1 Message Date
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
bd228de768 Add adapt_deg_shells method and call it in map_gf_struct 2019-07-18 14:15:42 +02:00
Hermann Schnait
f695ccac7a Ignore imaginary part of the density when calculating mu 2019-07-18 14:15:42 +02:00
Hermann Schnait
810b315c92 Fixing TransBasis 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
a44f3d36f4 Reworked Diagonalization function to ignore 'picked out' obitals (e.g. egs) 2019-07-18 14:15:37 +02:00
Hermann Schnait
6623a39739 Display transformation warnings only for relevant (solver) blocks 2019-07-18 14:15:37 +02:00
Hermann Schnait
32356a06ba Calculate diagonalization in solver blocks 2019-07-18 14:15:36 +02:00
Hermann Schnait
159ee1166e Thread show_warnings through to extract_gloc in SK 2019-07-18 14:15:36 +02:00
Hermann Schnait
187499b00f Bugfixes in block_structure 2019-07-18 14:15:36 +02:00
Hermann Schnait
ba79a7f708 Modified map_gf_struct to remove degshells + update test case 2019-07-18 14:15:35 +02:00
Hermann Schnait
743ff09cac Changed 'orb' parameter to 'ish' for consistency 2019-07-18 14:15:35 +02:00
Hermann Ulrich Schnait
51275c772d Bugfix in Blockstructure Test 2019-07-18 14:15:34 +02:00
Gernot J. Kraberger
1705e5268f blockstructure: adapt deg_shells in pick 2019-07-18 13:56:54 +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
6a889fab8c block_structure: convert_gf with transformation 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
ff40e8e0f0 [doc] block_structure: small fixes 2019-07-18 13:56:52 +02:00
Gernot J. Kraberger
e9bfb3ed2c block_structure: effective_transformation_solver 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
bc78560ee1 block_structure: add corr_to_inequiv 2019-07-18 13:56:51 +02:00
Gernot J. Kraberger
2d48119876 block_structure: effective_transformation_sumk 2019-07-18 13:56:50 +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
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Oleg Peil
64605e3267 Fixed VaspConverter to read ion sorts properly 2018-12-04 12:52:02 -05:00
Oleg Peil
19ce8a83e8 Modified check and output of projectors to a pg-file 2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef Modified ProjectorShell object accordingly 
* Modified ProjectorShell to retrieve dictionary 'ions' from
  the input and construct a list of equivalence classes (ion sorts).
 2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219 Added possibility to specify equivalent groups of ions 
* Added a new input format for the list of ions. It is now possible
  to group ions (like this [1  2]  [5  6]) that are considered
  equivalent in the solver. This has required changing the internal
  variable 'ion_list' to a dictionary 'ions' which can later be
  enhanced by other features (such as specifying ions by element name).
 2018-12-04 12:52:02 -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
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 
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