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1302 Commits

Author SHA1 Message Date
Nils Wentzell b011f8f750 Changes to restore compatibility with gf v2 triqs developments 2023-05-23 18:06:43 -04:00
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
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