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50 Commits

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
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
d4b43ff9f8 spectral routines update 2023-04-14 23:43:23 +01:00
Alexander Hampel
f8153c2134 [fix] orb_names is deprecated in h_int_ methods 2022-11-18 17:14:05 -05:00
Alexander Hampel
7d02483a54 change NiO tutorial scripts to reflect changes to sumk 2022-04-22 18:29:38 -04:00
Alexander Hampel
320b2d2dfd remove gf_struct_flatten function and replace with triqs version 2022-03-09 09:15:10 -05:00
Alexander Hampel
da260535d2 fix package information in doc installation and some broken links 2021-09-30 12:17:50 -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
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
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
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
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
97c5cad66e [py3] Run port_to_triqs3 script 2020-05-27 11:30:24 -04:00
Markus Aichhorn
a94f8ed942
Merge pull request #138 from TRIQS/BSrotations 
BlockStructure and rotations
 2020-05-13 12:17:15 +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
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
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
b647762349 Merge branch 'merge_vasp2dmft' into unstable 2020-02-17 15:19:58 +01:00
Alexander Hampel
25b76e567e implemented changes requested by @opeil 2020-01-30 14:12:07 -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
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
Malte Schüler
7a6450b6fa implemented multiple ncsf VASP cycles 2019-09-16 10:59:46 +02:00
Manuel
2d491050cc [doc] Make doc around .indmftpr clear (issue #122) 2019-08-26 13:19:14 -04:00
Malte Schüler
d61b55f0a4 uncompleted work on csc NiO tutorial 2019-07-19 13:33:11 +02:00
Malte Schüler
8f184fc963 tests for plovasp's H(k) and complement. Further work on NiO tutorial 2019-07-12 16:04:10 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
aichhorn
ba47c6a206 remove some bugs in the SrVO3 tutorial 2019-06-11 17:41:43 +02:00
Manuel
4bbbcf93f1 [doc] Clean and merge python example scripts 2018-12-13 14:23:00 -05:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel
85c8c2b58c [doc] minor fixes 2018-12-04 16:24:26 -05:00
Manuel
d8488efd98 [doc] Remove todos in doc 2018-12-04 12:54:29 -05:00
aichhorn
10018c6aa6 first version of the SrVO3 tutorial / Wien2k version 2018-12-04 12:54:29 -05:00
aichhorn
9cf4521fec new structure for doc 2018-12-04 12:54:29 -05:00