aichhorn
00194a4617
Bugfix in calculate_density_matrix for purely imaginary off-diagonals
2020-02-26 14:38:32 +01:00
Manuel
35584a841c
Add test for calculate_diagonalization_matrix
2019-08-15 20:18:40 -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
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
