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
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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
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Brackets for print-statement were missing
2021-01-14 09:16:18 -05:00
70akaline
7634752eb1
symm_deg_gf var name update
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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
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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
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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
Nils Wentzell
de8b2bd95e
Merge remote-tracking branch 'app4triqs-remote/3.0.x' into unstable
2020-08-08 16:37:03 -04:00
Alexander Hampel
b3763ffb0f
typo fix in ChangeLog
2020-08-06 09:40:44 +02:00
Manuel Zingl
3a78f18cfc
dmftproj: add option to specify band indices
...
This adds another option and a mode flag in dmftproj:
* third value in window line defines now the mode
* new option to provide an energy window where all
bands which are within the window (at least at one k-point)
are taken into account for the projectors.
* updates to documention to reflects those changes
2020-08-04 17:48:06 +02:00
Alexander Hampel
1323ccbe65
fix for rst file
2020-08-04 10:58:04 +02:00
Alexander Hampel
378f743b09
Update for hdf5 structure reference
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- added missing corr to inequiv information
- added a Vasp specific section and added missing information
2020-08-04 10:51:01 +02:00
Nils Wentzell
eb68c32562
Update changelog for app4triqs 3.0.0 release
2020-08-03 15:39:20 -04:00
Alexander Hampel
5d406b22d9
complete ChangeLog with missing commits from BSrotations branch
2020-08-03 18:53:49 +02:00
Nils Wentzell
e15e3232f6
[doc] Some cleaning / resorting in 3.0.0 changelog
2020-07-31 09:38:01 -04:00
Alexander Hampel
79df43d255
first draft for 3.0 changelog
2020-07-31 12:55:58 +02:00
Nils Wentzell
9c23827e01
[doc] Add missing theme images
2020-07-27 15:25:32 -04:00
Nils Wentzell
6aff3f1a39
[cmake] Default to -DBuild_Deps=IfNotFound, adjust install instructions
2020-06-24 10:13:32 -04:00
Nils Wentzell
e9d06414af
Merge remote-tracking branch 'app4triqs-remote/unstable' into py3
2020-06-23 09:23:50 -04:00
