LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-07-11 05:43:48 +02:00
Code Issues Releases Wiki Activity
618 Commits 10 Branches 20 Tags 84 MiB
46d9229722
Commit Graph

618 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
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
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