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307 Commits

Author SHA1 Message Date
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
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
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
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
Hermann Schnait
c02a8585a5 triqs3 bugfix in doc 
Brackets for print-statement were missing
 2021-01-14 09:16:18 -05:00
70akaline
7634752eb1
symm_deg_gf var name update 
The variable name is not `orb`, but `ish` at the current version

symm_deg_gf var name change

`symm_deg_gf` variable change

method `symm_deg_gf` have changed its variable `orb` to `ish`, that's fooling this method change
 2020-11-26 14:10:10 +00:00
70akaline
c70e1aa483
wrong order of orbital setting and set Coulomb mat 
Construct Coulomb matrix needs prior to defining the orbital
 2020-11-26 14:05:34 +00:00
Alexander Hampel
fc2ce66238 corrections to additional h5 structure format 2020-11-24 16:03:32 -05:00
Nils Wentzell
4525076ed6 Merge remote-tracking branch 'app4triqs-remote/unstable' into unstable 2020-10-09 09:28:38 -04:00
Alexander Hampel
6b393bf710
fix wrong link to image in svo tutorial 2020-10-09 08:51:16 -04:00
AlynJ
ad8c4e75fe
Elk converter (#151) 
Adding Elk-TRIQS interface (first iteration) 

This interface reads in Elk's ground-state files / projectors generated by a specific Elk interface code version (https://github.com/AlynJ/Elk_interface-TRIQS). The interface can perform charge-self consistent DFT+DMFT calculations using the aforementioned Elk code version, including spin orbit-coupling. Hence, this is the first open source interfaced DFT code to triqs with FCSC support. 

The commit includes detailed documentation and tutorials on how to use this interface. Moreover, further new post-processing routines are added for Fermi surface plots and spectral functions (A(w)) from the elk inputs.

The interface was tested by A. James and A. Hampel. However, this is the first iteration of the interface and should be used with care. Please report all bugs.

List of changes:
---------------
- sumk.py: added cacluation of charge density correction for elk (dm_type='elk').
- sumk_dft_tools.py: added new post-processing functions to calculate the Fermi surface and A(w) from the Elk inputs.
- documentation and tutorial files amended for this interface.
- added python tests for the Elk converter.
 2020-10-09 08:35:28 -04:00
Alexander Hampel
966ebabd79 fix for malformed cmake options table 2020-10-05 18:19:20 -04:00
Alexander Hampel
384a45adae added note about compiler comp between triqs and dft codes 2020-09-28 14:48:06 -04:00
Nils Wentzell
d76a28c80a [cmake] Install app4triqsvars.sh into subdirectory of share only for non-system install prefix 2020-09-23 12:11:12 -04:00
Alexander Hampel
bdb901d34d
update link to dft_tools github in sidebar 
The link in the sidebar of the github logo to the dft_tools repo was wrong
 2020-08-26 11:19:48 +02:00
Nils Wentzell
df285d3fb8 Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable 2020-08-10 11:19:42 -04:00
Nils Wentzell
57a08de155 [doc] Revert to cloudflare mathjax url 2020-08-10 11:13:14 -04:00
Nils Wentzell
a15569f18b [doc] No need to store agogo sphinx theme 2020-08-10 11:13:14 -04:00
Nils Wentzell
cb4f4711cb [doc] Fix sidebar version number 2020-08-08 21:19:37 -04:00