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
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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
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* 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 )
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* 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
24bafcf43c
add triqs logos to skeleton and include ico in install directive of doc
2022-11-30 17:31:59 -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 )
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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 )
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* 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
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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
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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
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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
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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
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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
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Co-authored-by: alberto-carta
2022-04-15 10:55:16 -04:00
