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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	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
Dylan Simon	883111d3a9	[jenkins] update submodule name in docker check	2019-04-26 14:34:54 -04:00
Nils Wentzell	31d6199c90	[doc] Fix github logo	2019-04-26 14:34:20 -04:00
Nils Wentzell	a1ecfd883f	[cmake] Prepare packaging for 2.1.0 release	2019-04-26 14:25:58 -04:00
Nils Wentzell	816bdcb02d	Bump cpp2py version requirement	2019-04-16 17:04:27 -04:00
Nils Wentzell	4f5fb4670b	[doc] Update index.rst page	2019-04-16 17:03:23 -04:00
Manuel	2fb39e7bf2	[doc] ChangeLog update	2019-04-16 16:38:17 -04:00
Manuel	b516978606	[doc] Update ChangeLog	2019-04-16 16:31:14 -04:00
Nils Wentzell	800ef7c0b4	Prepare top-level CMakeLists.txt for triqs@2.1 compatible release	2019-04-16 11:09:27 -04:00
Dylan Simon	203783ceba	[jenkins] try a more robust git push	2019-03-06 11:51:25 -05:00
Nils Wentzell	96c085a69f	[jenkins] Adjust email adressses for jenkins reports	2019-02-21 11:01:22 -05:00
Nils Wentzell	29e650de34	[deb] Remove explicit cpp2py package dependency (deduced from triqs)	2019-01-22 09:47:53 -05:00
Manuel	4bbbcf93f1	[doc] Clean and merge python example scripts	2018-12-13 14:23:00 -05:00
Manuel Zingl	5a8996731d	Merge pull request #101 from TRIQS/vasp-update-2.0 ... VASP interface update	2018-12-12 12:11:14 -05:00
Oleg E. Peil	072011133b	docs(plovasp): add various fxies to PLOVasp documentation	2018-12-12 14:18:29 +01:00
Oleg E. Peil	c4028dcbd9	docs(conv_vasp): add reference and link to PLO formalism in VASP	2018-12-12 14:16:54 +01:00
Manuel	a8c7569830	change del to with when reading hdf	2018-12-06 17:28:49 -05:00
Manuel	85c8c2b58c	[doc] minor fixes	2018-12-04 16:24:26 -05:00
Manuel	e8303aea2a	Fix include in converter test	2018-12-04 12:59:02 -05:00
Manuel	d8488efd98	[doc] Remove todos in doc	2018-12-04 12:54:29 -05:00