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Author SHA1 Message Date
Alexander Hampel b30559a212 [doc] fixes for Vasp interface and general doc fix 2023-06-19 17:30:02 -04:00
Alexander Hampel 4e9ce51a0f
Merge pull request #238 from AlynJ/unstable 
Updated spectral function routines

original PR message from @AlynJ 

I've updated the spectral function routines in sumk_dft_tools.py. Now there are unique routines which calculate the density of states, spaghettis and spectral function (energy) contours (only for Elk inputs for now). I've tried to condense the code down so that it's (hopefully) clearer and uses more internal routines (for example spaghettis and spectral_contours [which replaces the fs_plot routine] uses the same routine to calculate the k-resolved spectral function). I've updated the documentation which should describe these routines in depth along with the input parameters, output variables and example plots showing what the routines can do.

These routines should have the same functionality as before along with some additional features, such as Wannier projected spaghettis and spectral_contours. Also, they have functionality specific to the dft code inputs. I've commented out the Elk specific DFT+DMFT PDOS for now as I've lost confidence with what I implemented before and I need to revisit this.

Alongside this, I've edited the Elk converter documentation and updated the interface routines which read in the data for the spectral function (energy) contours. I've also included more tests which test the Elk inputs and these new spectral routines.

These new routines pass the pre-existing spectral function tests (I note that I've not altered these .h5 files). I've also tested these new routines with the Elk inputs, but I think they need to be verified with the other dft code inputs.
 2023-06-19 17:28:25 -04:00
Alexander Hampel 59bef9f5f8 minor doc fixes 2023-06-19 16:38:50 -04:00
Alyn James 28c0ab45e0 minor doc updates 2023-06-19 14:43:12 +01:00
Alyn James 98ae1cf14e doc, log and minor updates 2023-06-19 14:34:47 +01:00
Alexander Hampel deec8f5a5e fix docstrings and add example for automethod 2023-06-09 11:47:36 -04:00
Nils Wentzell 7545f21ce0 [clang-tidy] Synchronize config file with app4triqs 2023-06-07 16:44:30 -04:00
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