Alexander Hampel
deec8f5a5e
fix docstrings and add example for automethod
2023-06-09 11:47:36 -04:00
Alexander Hampel
b79360f6dd
[doc] small fixes
2023-06-07 10:05:25 -04:00
Alexander Hampel
5ae4949313
[style] format and doc strings
2023-06-07 09:53:19 -04:00
Alexander Hampel
6df646ea0b
[build] update github workflow to match triqs unstable req
2023-06-07 09:00:15 -04:00
Alexander Hampel
cd3776baca
merge origin unstable into alynj/unstable
2023-06-05 09:56:12 -04:00
Alexander Hampel
38fbfbdca5
fix omega_min / max to w_min / w_max
2023-06-05 09:38:57 -04:00
Alexander Hampel
89f72dee02
[fix] update mpi.all_reduce calls 52bccac
2023-06-02 10:51:48 -04:00
Alexander Hampel
b2271d578e
[fix] U_matrix renamed to U_matrix_slater e7310c8
2023-06-02 10:15:29 -04:00
Nils Wentzell
beb9fc6fc6
Changes to restore compatibility with gf v2 triqs developments
2023-05-25 09:57:20 -04:00
Alexander Hampel
6b4ebc022a
[fix] extract_G_loc for default call when no Sigma is set
2023-05-12 12:47:17 -04:00
Alexander Hampel
bfaa84ca08
Merge pull request #237 from TRIQS/fix-issue-235
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[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
Alyn James
4b0e539395
fixed test
2023-04-17 11:05:27 +01:00
Alyn James
20dd44bde1
fixed numpy arrays
2023-04-17 10:58:53 +01:00
Alyn James
ac70d962fa
removed copies
2023-04-15 18:35:01 +01:00
Alyn James
45696baf9a
spectral routines plotpt3d update
2023-04-15 18:30:37 +01:00
Alyn James
df7e3958af
spectral routines update 2
2023-04-15 00:16:59 +01:00
Alyn James
d4b43ff9f8
spectral routines update
2023-04-14 23:43:23 +01:00
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
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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
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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
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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
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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
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
