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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 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 cd3776baca merge origin unstable into alynj/unstable 2023-06-05 09:56:12 -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
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
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
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
Alexander Hampel 2497484626 start changelog for unstable and fix python test 2022-07-07 09:33:16 -04:00
Alexander Hampel 7d02483a54 change NiO tutorial scripts to reflect changes to sumk 2022-04-22 18:29:38 -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 2d7a5748d8 automatically use version number set by cmake in doc 2022-03-10 13:35:14 -05:00
Alexander Hampel d2f7326a80 automatically use version number set by cmake in doc 2022-03-10 13:25:16 -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 d28fe3c1ef Update Changelog 2022-03-09 12:23:54 +01:00
Alexander Hampel c4db7e6867 update documentation to use autosummary 
* remove manual module reference files
* move hdf5 structure reference to guide
* fix various doc strings
* remove very old update_archive python script for triqs 1.2
* refine main documentation.rst file -> better overview
 2022-03-02 14:13:12 -05:00
Alexander Hampel 9a512320d2 update changelog for 3.1.x 2022-03-01 17:32:26 -05:00
Nils Wentzell 58298e35ea Merge remote-tracking branch 'app4triqs-remote/3.1.x' into unstable 2022-02-28 15:18:51 -05:00
Nils Wentzell 125eddfa7c [doc] Minor formatting correction in doc/documentation.rst 2022-02-28 11:57:08 -05:00
Nils Wentzell b5a85e3034 Squash app4triqs/3.1.x to reduce skeleton history when tracking 
Co-authored-by: Dylan Simon <dylan@dylex.net>
Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
 2022-02-17 17:04:28 -05:00
Alexander Hampel 8362b69e28 properly load module and add toctree for class generation 2022-02-17 16:42:44 -05:00
Alexander Hampel d9c66bf77f enable autosummary in sphinx 2022-02-17 16:42:44 -05:00
Nils Wentzell 157d5d2549 [doc] Update Changelog for 3.1.0 2022-02-07 17:06:18 -05:00
Alexander Hampel b16374be5f add init_dmftpr to cmake lists and adapt documentation 2021-11-09 08:27:04 -05:00
Alexander Hampel da260535d2 fix package information in doc installation and some broken links 2021-09-30 12:17:50 -04:00
phibeck 2d6f66cbb8 Update Documentation of W90 Converter 2021-09-28 14:32:30 -04:00
Alexander Hampel 772120979a add logos for Flatiron and Simons Foundation 2021-09-17 15:53:45 -04:00
Alexander Hampel 29c7c337b1 merge latest app4trqs skeleton changes 2021-09-17 14:24:22 -04:00
Nils Wentzell e2332d4de6 [doc] Make sure to install ttf, woff2 and eot files 2021-08-18 16:45:44 -04:00
Alexander Hampel 17eee7a13d final version of the new rtd design update 2021-08-18 16:29:33 -04:00
Alexander Hampel a06301304f change to read the docs sphinx theme 2021-08-18 16:29:33 -04:00
Alexander Hampel f66848f303 fix Vasp INCAR for NiO example 2021-08-16 12:58:22 -04:00
Alexander Hampel a1b5421864 fix for python binary, c order for arrays, and NiO tutorial 2021-08-16 12:51:55 -04:00
Jonathan Karp 6fc01806d0 update SVO tutorial for dft tools 3 
I changed the expression for gf_struct so that it works with dft_tools 3.

While I was at it, I took out the definition of 'l' since it's not used
 2021-02-25 13:55:03 -05:00
Alexander Hampel 5ac27b8f2e
Update guide on Vasp src changes for converter 
The information on changes for the Vasp converter for CSC calculations in Vasp was not complete (#164 )
 2021-02-08 08:04:15 -05:00
Alyn James c5c2f6daed elk_bands_update 2021-01-20 12:54:10 +00:00