LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-25 22:03:43 +01:00
Code Issues Releases Wiki Activity
1,472 Commits 10 Branches 21 Tags 87 MiB
819d5e3e41
Commit Graph

337 Commits

Author SHA1 Message Date
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
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 
- 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
Alexander Hampel
a1209f8a53 renamed converters from app_converter.py to app.py 
* adapted all occurences of the converter script file names including
  the doc files
* fixed one failing test: Py_basis_transformation.py
 2020-06-23 11:13:00 +02:00
Alexander Hampel
f27399758e Merge branch 'unstable' into py3 
merged unstable into py3

* include the major changes of a94f8ed942
  of blockstructure.py
* adapted all code to python 3
* fixed all tests
 2020-06-23 10:53:52 +02:00
Nils Wentzell
81096e417e [cmake] Properly set PATH environment for c++2rst custom command 2020-06-18 17:10:15 -04:00
Nils Wentzell
354f1420c1 [doc] Minor fix in install instructions 2020-06-10 16:47:19 -04:00
Nils Wentzell
612f9b8076 [doc] Use https over http in intersphinx_mapping 2020-06-10 16:46:58 -04:00
Nils Wentzell
09ed5c40ad Merge remote-tracking branch 'app4triqs-remote/py3' into py3 2020-06-10 13:38:21 -04:00
Alexander Hampel
11d394fd5b synchronize dfttools with app4triqs structure 
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
 2020-06-10 17:45:53 +02:00
Nils Wentzell
4139230849 [doc] Update url in intersphinx_mapping for python 2020-06-08 15:36:27 -04:00
Nils Wentzell
c98b36140a [doc] Update autorun to latest version, default to utf8 encoding 2020-06-08 14:49:06 -04:00
jkarp314
e62839f10f
Update conv_W90.rst 2020-06-03 20:12:13 -04:00
jkarp314
e10ed91e3d
Update conv_W90.rst 2020-06-03 12:39:37 -04:00
jkarp314
0c4c793a3d
Update LaVO3_w90.inp 2020-06-03 12:35:15 -04:00
Nils Wentzell
fbe3f2fa0a [cmake] Prefer the use of PROJECT_NAME in most CMakeLists.txt files 2020-05-28 11:20:01 -04:00
Nils Wentzell
96b305fe8e [doc] Add sphinx.ext.githubpages to conf.py.in 2020-05-28 10:58:07 -04:00
Nils Wentzell
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Nils Wentzell
aea8d18739 [cmake] In extract_flags allow extraction of BUILD_INTERFACE flags 2020-05-15 14:43:08 -04:00
Nils Wentzell
dbed8f20d5 [cmake] Properly set PYTHONPATH for cpp2rst custom_command 2020-05-15 12:09:22 -04:00
Nils Wentzell
6e4598ce07 [cmake] Add PROJECT_NAME prefix to targets in doc dir to avoid naming conflicts 2020-05-13 16:06:27 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +02:00
Nils Wentzell
a631b46d14 [cmake] Documentation build no longer requires triqs to be build with doc 2020-05-07 17:50:56 -04:00
Alexander Hampel
f3dfd1bc6a
added Wien2k doc link 2020-05-07 13:49:41 +02:00
Alexander Hampel
0552cf2057
Update doc/guide/blockstructure.rst 2020-05-07 13:28:22 +02:00
aichhorn
0ce04d34a7 finished SOC tutorial 2020-05-05 10:29:13 +02:00
aichhorn
4b09b97ce4 Included block_structure.convert_operator() in doc and non-SOC tutorial 2020-04-30 12:47:03 +02:00
aichhorn
85d4664d96 started SOC tutorial 2020-04-27 16:22:11 +02:00
Nils Wentzell
b9d934554c [cmake] Manage dependencies in a seperate deps subdirectory 2020-04-22 15:04:30 -04:00
Nils Wentzell
4698f9db6e [py3] Run 2to3 on all ipython notebooks 2020-04-09 14:47:51 -04:00
Nils Wentzell
961215ccac Adjust to nda/h5 changes in triqs pytriqs.archive -> h5 
-pytriqs.archive.hdf_archive_schemes -> h5.formats
 2020-04-08 17:41:18 -04:00
Nils Wentzell
97d4e0b402 [py3] Run 2to3 -w -n **/*.py **/*.py.in 2020-04-08 16:13:42 -04:00
aichhorn
c1fdfd1d8f Added Tutorial fro basis rotations: Sr2MgOsO6 w/o SOC 2020-04-07 20:50:37 +02:00
Nils Wentzell
ed1e683b69 Port py files to python3 2020-04-03 16:21:07 -04:00
hschnait
ec2184259e Correct description of Transformation matrix 2020-03-31 15:54:16 +02:00
aichhorn
5f2782980e worked on the sr2mgoso6 tutorial 2020-03-31 09:43:05 +02:00
aichhorn
d6977d8bee cleaned up files in Sr2MgOsO6 doc 2020-03-30 15:55:02 +02:00
aichhorn
a77844ea1a First draft of the Sr2MgOsO6 w/o SOC doc 2020-03-30 15:46:54 +02:00
aichhorn
a3f792386e updated SOC doc 2020-03-30 13:24:14 +02:00
aichhorn
3d649f0db5 finalised doc on automatic basis rotations 2020-03-27 23:40:06 +01:00
Alexander Hampel
c92e814211 added missing info for marking equivalent sites 2020-03-27 18:00:32 -04:00
aichhorn
ae5720f75b added the basic BlockStructure documentation 2020-03-27 11:58:25 +01:00
Nils Wentzell
321bf87e8a [doc] Fix crosslinking with triqs and cthyb website 2020-03-23 17:10:45 -04:00
Nils Wentzell
490bdd92af Minor changelog corrections 2020-03-23 17:05:07 -04:00
Nils Wentzell
4ae585ac8b Add section on Anaconda packages to install page, Update Changelog for 2.2.1 2020-03-23 17:00:36 -04:00
aichhorn
3c998adb71 [doc] First draft of the blockstructure documentation 2020-02-26 14:06:01 +01:00
aichhorn
8e28518a31 small bugfix with capital letters in BasisRotation 2020-02-24 15:59:28 +01:00
aichhorn
ad0f2b54b9 Reshuffled doc on SOC and Basisrotations 2020-02-24 15:42:28 +01:00
aichhorn
1f2c0d3230 Updated ChangeLog.md 2020-02-18 16:30:03 +01:00
aichhorn
b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00
aichhorn
17592fe769 Revert "Extended the documentation for the VASP interface, with more precise statements about the actual implementation." 
This reverts commit 6cedb8aaaa.
 2020-02-17 15:19:30 +01:00
Alexander Hampel
25b76e567e implemented changes requested by @opeil 2020-01-30 14:12:07 -05:00
Alexander Hampel
cf6789fd97 changes to VASP CSC calculations in doc. 2020-01-03 11:01:08 +01:00
Malte Schueler
13252201e3 minor improvments in plovasp documentation 2019-12-20 10:51:58 +01:00
Nils Wentzell
357c4b81ba [cmake] Use PROJECT_BINARY_DIR over CMAKE_BINARY_DIR 2019-12-16 10:54:50 -05:00
Alexander Hampel
fae8887f4f Final small correction to Tutorials. 2019-12-05 11:15:52 -05:00
Alexander Hampel
18abc77e33 SVO tutorial finalized, added remarks on VASP version in VASP interface guide, added CSC guide, small typo corrections in other files 2019-12-04 19:19:22 -05:00
Alexander Hampel
e26444201a Updated reference documentation for PLOVASP classes and functions. 2019-12-04 12:32:00 -05:00
Alexander Hampel
4d50e41135 First part of revamping the VASP interface documentation. Rewrote the interface with VASP guid. Removed the unused doc/vasp/* files. Start for SVO VASP tutorial as ipynb 2019-12-03 19:29:09 -05:00
Nils Wentzell
7b91cfbbb3 [doc] Fix sphinx target dependencies for the case of no CPP2PY modules 2019-12-02 15:16:13 -05:00
Alexander Hampel
6cedb8aaaa Extended the documentation for the VASP interface, with more precise statements about the actual implementation. 2019-11-05 11:40:23 -05:00