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Author SHA1 Message Date
Alexander Hampel
bfaa84ca08
Merge pull request #237 from TRIQS/fix-issue-235 
[PLOVasp] Fix incorrect equivalence determination of correlated shells
 2023-05-02 07:54:05 -04:00
Alexander Hampel
15746b1d4d fix sphinx doc build by adding a small init function 2023-04-20 17:43:52 -04:00
Oleg Peil
aa0162d810 [test] adjust NiO reference h5-file 2023-03-27 18:55:59 +02:00
Oleg Peil
6438a0dbc6 [VaspConverter] fix mapping from shell/ions to corr-shells 2023-03-27 18:55:10 +02:00
Oleg Peil
67188b4a43 [test] add test of NiO with two correlated shells 2023-03-27 11:07:02 +02:00
Oleg Peil
b536d20330 [test] fix tests of LuNiO3 and SrVO3 after changes 2023-03-27 11:06:10 +02:00
Oleg Peil
2b93019874 (style) add proper logging for warnings and debug info 2023-03-24 17:43:19 +01:00
Oleg Peil
1c9190496d [vasp_converter] close input files explicitly 2023-03-24 17:43:19 +01:00
Oleg Peil
d55d8f3911 [proj_shell] change equiv-class index to repr-ion index 2023-03-24 17:43:19 +01:00
Alexander Hampel
77ca9b614b fix: read_input_from_hdf error check was not working 2023-03-23 17:40:54 -04:00
Alexander Hampel
522f67c119
Merge pull request #230 from phibeck/PR_optics 
This update allows to compute optical properties using Wannier90 and WannierBerri. All existing transport features from SumkDFTTools are now integrated in sumk_dft_transport.py as functions.

* feat: new code = "wannier90"
* refactor: free functions instead of sum_k members

If code is chosen as wannier90:
* feat: compute transport function
* feat: compute OC in Wannier or Hamiltonian basis
* feat: compute intra- and interband contributions separately in OC
 2023-03-23 16:58:37 -04:00
Alexander Hampel
37c3d984c6 fix: srvo3 transport test after DC PR 2023-03-23 13:52:35 -04:00
Alexander Hampel
c6e755ef07 refactor & fix: merge the two read functions and small fixes 
fix: add asserts for spin calculations and disent
 2023-03-23 12:57:15 -04:00
Alexander Hampel
ee10eaea50 style: pep8 autoformat 2023-03-23 12:28:53 -04:00
phibeck
468cf6efc7 refactor: simplify code in computing velocities 2023-03-23 12:26:22 -04:00
phibeck
d4ef98edfd test: correct broken tests and append new one 2023-03-23 12:26:22 -04:00
phibeck
e949d4c1b0 fix: velocities from WannierBerri now correctly implemented 
fix: transport function not implemented if using symmetries

feat: computing OC in Wannier or Hamiltonian basis

feat: computing intra- and interband contributions separately in OC
 2023-03-23 12:26:22 -04:00
phibeck
d5e6d60258 remove any transport from sumk_dft_tools.py 2023-03-23 12:26:22 -04:00
phibeck
345fd14a39 feat: optical prop with Wannier90 and WannierBerri 
All existing transport features from SumkDFTTools are now integrated in sumk_dft_transport.py as functions.

    feat: new code = "wannier90"
    refactor: free functions instead of sum_k members

If code is chosen as wannier90:

    feat: compute transport function
    feat: compute OC in Wannier or Hamiltonian basis
    feat: compute intra- and interband contributions separately in OC
 2023-03-23 12:24:38 -04:00
Alexander Hampel
45749529ec add calc_mu test and pep8 format 2023-03-21 09:34:49 -04:00
Alexander Hampel
88094c0f92 outsource calc_DC_from_density into util.py and cleanup 2023-03-21 09:34:49 -04:00
alberto-carta
0d25aefc73 Corrections for new calc_dc and calc_mu 
* typos and subbed check in spin polarized calculations for quantum espresso with a warning when computing the deltaN
* fixed typos in comments
* removed legacy mode maintaining only compatibility layer and switched to old (<3.10) python syntax
* added target density output in mu finder for brent and newton, refactored tunit test for DC, changed some comments
 2023-03-21 09:34:49 -04:00
alberto-carta
d4f3c48784 Added 2 new methods to find chemical potential, refactored DC calculation with stateless function while keeping legacy code 2023-03-21 09:34:49 -04:00
alberto-carta
d68d6d8974 removed preconditioned newton in favor of brent 2023-03-21 09:34:49 -04:00
alberto-carta
27bdb61136 Added multiple zero finding methods to sumk.calc_mu 2023-03-21 09:34:49 -04:00
Alexander Hampel
03aa19b90d
fix: extract_G_loc missing Sigma_imp issue #233 (#234) 2023-02-28 14:46:41 -05:00
aichhorn
161b9d9eb5 reverting previous commit, not compatible with TRIQS/unstable 2023-02-01 10:05:30 +01:00
aichhorn
e53a8c1c03 fixed call to h_int_slater in basis_transformation test 2023-02-01 08:44:19 +01:00
Alexander Hampel
295b7f278e fix: fix f2py command for numpy ver >1.22 2023-01-23 15:57:53 -05:00
Alexander Hampel
095f8a0b6a fix: np.int / np.float / np. complex are depracted (np v1.20) / removed (np v1.24) 2023-01-23 15:40:57 -05:00
Alexander Hampel
1c3e88fcfe fix: add backward compatibility layer for dft_code flag 2023-01-23 15:00:47 -05:00
AlynJ
c202286341
Elk Transport code and subsequent updates (#229) 
* elk-transport
* minor updates
* specify explicitly fortran compiler and python exe in CMAKE

Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2023-01-04 17:16:57 -05:00
Alexander Hampel
f8153c2134 [fix] orb_names is deprecated in h_int_ methods 2022-11-18 17:14:05 -05:00
Nils Wentzell
e324b5728c Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2022-11-18 15:34:08 -05:00
AlynJ
ce4aed3551
elk-interface bug fixes (#228) 
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
 2022-11-10 11:11:28 -05:00
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