395 Commits

Author	SHA1	Message	Date
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
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
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	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