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dft_tools
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1414 Commits

Author SHA1 Message Date
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
hschnait a8338819f0 Update SumkDFT for new gf_struct 2022-03-08 14:35:01 +01:00
hschnait 9ae739afd0 Update Docstrings in SK properties 2022-03-08 11:19:58 +01:00
Alexander Hampel c4db7e6867 update documentation to use autosummary 
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
 2022-03-02 14:13:12 -05:00
Alexander Hampel 9a512320d2 update changelog for 3.1.x 2022-03-01 17:32:26 -05:00
Alexander Hampel 7d934429d4
Merge pull request #206 from Lidra1/unstable 
BUGFIX: negative k vectors in QE nscf.out
 2022-03-01 12:51:39 -05:00
Alexander Hampel 94630a4495
Merge pull request #205 from phibeck/sumk_bugfix 
Bugfix for analyse_block_structure in sumk_dft
 2022-03-01 12:01:03 -05:00
acarta f30d14fbd1 BUGFIX: changed character in QE output for reading occupations with 
negative k vector
 2022-03-01 14:51:37 +01:00
Hermann Schnait 64dd1cb167 Update docstring for extract_G_loc concering n_inequiv_shells and n_corr_shells 2022-03-01 09:31:01 +01:00
Nils Wentzell b12eebdf1b Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2022-02-28 15:20:12 -05:00
Nils Wentzell 58298e35ea Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable 2022-02-28 15:18:51 -05:00
Nils Wentzell 125eddfa7c [doc] Minor formatting correction in doc/documentation.rst 2022-02-28 11:57:08 -05:00