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
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
