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Author	SHA1	Message	Date
hschnait	37ccb46a8c	Add convert_operator method to block_structure + Tests	2020-04-29 16:15:14 +02:00
aichhorn	85d4664d96	started SOC tutorial	2020-04-27 16:22:11 +02:00
aichhorn	c1fdfd1d8f	Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC	2020-04-07 20:50:37 +02:00
hschnait	ec2184259e	Correct description of Transformation matrix	2020-03-31 15:54:16 +02:00
aichhorn	5f2782980e	worked on the sr2mgoso6 tutorial	2020-03-31 09:43:05 +02:00
aichhorn	d6977d8bee	cleaned up files in Sr2MgOsO6 doc	2020-03-30 15:55:02 +02:00
aichhorn	a77844ea1a	First draft of the Sr2MgOsO6 w/o SOC doc	2020-03-30 15:46:54 +02:00
aichhorn	a3f792386e	updated SOC doc	2020-03-30 13:24:14 +02:00
aichhorn	d54f157e17	changed default in calculate_diagonalisation_matrix to calculate in ... solver structure	2020-03-27 23:45:35 +01:00
aichhorn	3d649f0db5	finalised doc on automatic basis rotations	2020-03-27 23:40:06 +01:00
aichhorn	ae5720f75b	added the basic BlockStructure documentation	2020-03-27 11:58:25 +01:00
aichhorn	00194a4617	Bugfix in calculate_density_matrix for purely imaginary off-diagonals	2020-02-26 14:38:32 +01:00
aichhorn	3c998adb71	[doc] First draft of the blockstructure documentation	2020-02-26 14:06:01 +01:00
aichhorn	8e28518a31	small bugfix with capital letters in BasisRotation	2020-02-24 15:59:28 +01:00
aichhorn	ad0f2b54b9	Reshuffled doc on SOC and Basisrotations	2020-02-24 15:42:28 +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
Markus Aichhorn	ac1f55f3de	Merge pull request #119 from hschnait/2.1.x-withBSrotations ... Basis-Transformations in BlockStructure	2019-07-22 15:00:34 +02:00
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	8016152c5e	Documentation for basis rotations	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	3d0adafad2	Modified test-reference files to changed degshells when picking gf-struct	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	5fd74f73b7	start with Sr2RuO4 guide	2019-07-18 13:56:49 +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
Nils Wentzell	555084f149	Update links in README.md	2019-06-11 17:19:54 +02:00
Nils Wentzell	ff6ff34be8	[doc] Install doc files to share/doc/triqs_dft_tools	2019-04-26 15:08:57 -04:00