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Commit Graph

1437 Commits

Author SHA1 Message Date
Nils Wentzell
912971297e Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2023-06-07 16:42:28 -04:00
Nils Wentzell
17e0ef69e8 [doc] Include plot source by default 2023-06-07 16:34:48 -04:00
Nils Wentzell
8afb22b7bf [doc] Update conf.py to not show source-links and format links by default 2023-06-07 16:19:26 -04:00
Nils Wentzell
6e7064b669 [doc] Update sphinxext.numpydoc.plot_directive to latest version 2023-06-07 16:18:59 -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
Nils Wentzell
0aece02617 [jenkins] Move to gcc 13 for osx builds 2023-06-06 11:19:21 -04:00
Nils Wentzell
28958123b0 Synchronize clang-tidy config file with triqs 2023-06-06 10:46:39 -04:00
Nils Wentzell
bbc3bc232c Add Wfloat-conversion to warning list 2023-06-06 10:43:32 -04:00
Nils Wentzell
58dac3696d [jenkins] Move to gcc 12 for osx builds 2023-06-06 10:43:19 -04:00
Nils Wentzell
f830c378cd [ghactions] Update osx build to use gcc 12 2023-06-05 10:54:13 -04:00
Alexander Hampel
7826cfd256 [build] update github workflow to match triqs unstable req 2023-06-05 10:27:33 -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
[PLOVasp] Fix incorrect equivalence determination of correlated shells
2023-05-02 07:54:05 -04:00
Nils Wentzell
c9ba1023b6 [clang-tidy] Do not warn about magic numbers 2023-04-28 14:23:48 -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
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