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Author SHA1 Message Date
merkelm
a072a5450f
Fixed DC formulas with SOC (#227) 2022-10-26 12:55:18 -04:00
Harry LaBollita
031ba1ea40
Fixes issue with projected A(k,w) (#225) 
* projected Akw fixed

* assert statement on ishell for PR #225

Co-authored-by: Harrison LaBollita <hlabolli@asu.edu>
 2022-10-25 09:27:36 -04:00
Alexander Hampel
3b635aaa31
Merge pull request #226 from merkelm/unstable 
Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5
 2022-10-24 14:08:20 -04:00
mmerkel
8de30d67fe Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5 2022-10-19 11:28:33 +02:00
Alexander Hampel
335dd89738
Merge pull request #222 from harrisonlabollita/unstable 
transport kmesh check
 2022-10-10 16:39:42 -04:00
Harrison LaBollita
7517add910 transport kmesh check 2022-10-10 15:41:51 -04:00
Alexander Hampel
aab83893cf
Merge pull request #218 from dariofiosca/unstable 
Non-collinear projectors VASP.6.
 2022-10-05 17:02:14 -04:00
Alexander Hampel
51d4ef2a27 fix outstanding issues and formatting 2022-10-05 16:29:01 -04:00
Alexander Hampel
d36467402e remove debug output, revert to pre-PR 2022-10-05 16:29:01 -04:00
Dario Fiore Mosca
39f6af050c Non-collinear projectors VASP.6. 2022-10-05 16:29:01 -04:00
Alexander Hampel
97afc3061e fix misusage of GfImFreq in create_gf 2022-10-05 16:28:31 -04:00
Nils Wentzell
64ad0ad904 [ghactions] Switch osx build to macos-12 2022-07-07 16:46:40 -04:00
Alexander Hampel
2497484626 start changelog for unstable and fix python test 2022-07-07 09:33:16 -04:00
Dylan Simon
82b7dfee15 [jenkins] remove my email 2022-07-06 15:26:06 -04:00
Alexander Hampel
143fde4b2c fix obsolote iw_or_w param in calc_mu 2022-07-04 16:50:52 -04:00
Nils Wentzell
f66445cf53 Set CPLUS_INCLUDE_PATH and LIBRARY_PATH in app4triqsvars.sh 2022-05-24 16:12:56 -04:00
Alexander Hampel
ec36d9418f
Merge pull request #177 from jkarp314/sumk_mesh 
have user specify frequency mesh when initializing SumKDFT object
 2022-04-25 14:04:00 -04:00
Alexander Hampel
7d02483a54 change NiO tutorial scripts to reflect changes to sumk 2022-04-22 18:29:38 -04:00
Alexander Hampel
213016ee1c fix transport test, allow for parallel execution of tests 2022-04-20 11:36:10 -04:00
Alexander Hampel
66b3719c9b improve performance of extract Gloc by factor 5! huge cleanup 2022-04-20 11:36:10 -04:00
Alexander Hampel
a36f2fdc61 fix spaghettis function and update test 2022-04-20 11:36:10 -04:00
Jonathan Karp
bb4682fafa warning in extract_G_loc if SumkDFT and Sigma have different mesh 2022-04-20 11:36:10 -04:00
Jonathan Karp
5f2a0c763e make mesh parameter in lattice_gf a triqs mesh object 2022-04-20 11:36:10 -04:00
Jonathan Karp
5c8071a6ac update docstrings and give warning in lattice_gf if with Sigma and mesh is given 2022-04-20 11:36:10 -04:00
Jonathan Karp
fc893a0f48 use mesh from Sigma instead of Sumk in lattice_gf 2022-04-20 11:36:10 -04:00
Jonathan Karp
1e7c66805f fix bugs and tests 2022-04-20 11:36:10 -04:00
Jonathan Karp
6df75d8c39 bug fixes 2022-04-20 11:36:10 -04:00
Jonathan Karp
ec8da69e34 edit SumKDFT class to take gf mesh at initialization and force Sigma to have that mesh 2022-04-20 11:36:10 -04:00
Alexander Hampel
d735c4a3b7
Merge pull request #203 from materialstheory/unstable 
Updated W90 converter: bug fixes for SOC, code restructured, more tests
 2022-04-20 09:15:26 -04:00
mmerkel
a913c07592 Split wannier90 tests up 2022-04-19 17:03:49 +02:00
Alexander Hampel
fd90cc9c63 BUGFIX: changed character in QE output for reading occupations with 
Co-authored-by: alberto-carta
 2022-04-15 10:55:16 -04:00
mmerkel
0b72ad7fce Updated W90 converter: bug fixes for SOC, code restructured, more tests for add_lambda and bloch_basis 2022-04-15 10:51:37 -04:00
Nils Wentzell
50e50da931 Update 3.1 easybuild script with sha256 of release tarball 2022-03-24 10:15:19 -04:00
Alexander Hampel
2d7a5748d8 automatically use version number set by cmake in doc 2022-03-10 13:35:14 -05:00
Alexander Hampel
d2f7326a80 automatically use version number set by cmake in doc 2022-03-10 13:25:16 -05:00
Alexander Hampel
6c94c72a8f update README 2022-03-09 12:28:30 -05:00
Alexander Hampel
d6e04091b0
Merge pull request #208 from hschnait/new_gf_struct 
Modify gf_struct to be in line with triqs/3.1.x
 2022-03-09 12:22:06 -05:00
Alexander Hampel
320b2d2dfd remove gf_struct_flatten function and replace with triqs version 2022-03-09 09:15:10 -05:00
Hermann Schnait
d28fe3c1ef Update Changelog 2022-03-09 12:23:54 +01:00
Hermann Schnait
23d689f8f7 Issue a Warning when old gf_struct is provided 2022-03-09 12:23:26 +01:00
Hermann Schnait
4c44dbe2af Remove tkinter import (don't know how this ended up in the code) 2022-03-09 10:07:10 +01:00
hschnait
507fe32308 Update Unit-Tests to new gfstruct 2022-03-08 18:50:17 +01:00
hschnait
c2a53ab835 Update Unit-Tests for new gf_struct 2022-03-08 18:49:40 +01:00
hschnait
c8806ddda8 Updatye SumkDFT_Tools to new gf_struct 2022-03-08 18:49:12 +01:00
hschnait
660807fe25 Small bugfix in sumkdft 2022-03-08 18:22:57 +01:00
hschnait
33200f9b8a Add backwards-compatibility in constructor of block_strucutre 2022-03-08 18:21:32 +01:00
hschnait
cbeb26cc7f Update trans_basis for new gf_struct convention. 2022-03-08 17:47:36 +01:00
hschnait
abf70b6ead Update map_gf_struct_solver function to new gf_struct convention 2022-03-08 17:38:50 +01:00
hschnait
0a95ffd9d0 Modify block_structure for new gf_struct convention. 2022-03-08 17:22:48 +01:00
Hermann Schnait
9bac476c5f Use rotloc matrix in add_dc only when use_rotations is True (Issue #190) 2022-03-08 09:39:09 -05:00