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1,304 Commits 10 Branches 21 Tags 87 MiB
2b93019874
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103 Commits

Author SHA1 Message Date
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
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
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
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
mmerkel
8de30d67fe Fix for wannier converter: reordering of orbital/spin order only necessary for vasp 5 2022-10-19 11:28:33 +02:00
Harrison LaBollita
7517add910 transport kmesh check 2022-10-10 15:41:51 -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
Alexander Hampel
143fde4b2c fix obsolote iw_or_w param in calc_mu 2022-07-04 16:50:52 -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
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
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
23d689f8f7 Issue a Warning when old gf_struct is provided 2022-03-09 12:23:26 +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