Priyanka Seth
3e4b74225c
Able to get dft_tools hash now
2016-02-07 10:43:23 +01:00
Olivier Parcollet
69bbe87234
Fix #43
2016-02-05 15:25:10 +01:00
Priyanka Seth
f81be0543e
doc changes following cmake changes
2016-02-04 09:35:42 +01:00
Olivier Parcollet
1434193a38
[cmake] Fix broken tests after change in TRIQS install macros
...
- After the change in main lib, need to put explicitely the
sitecustomize file
2016-02-04 08:28:47 +01:00
Manuel Zingl
919e0a3ead
[doc] Corrected errors in the Ce example scripts
2016-01-18 11:04:55 +01:00
Priyanka Seth
8652660115
[tests] Use new testing API
2015-12-12 14:30:45 +01:00
Priyanka Seth
90dafa478a
Adapt to complex g(tau)
...
* Fix sumk to work with pos and neg imfreqs mesh
* Checked that GF.data is only used and modified for GfReFreq quantities
2015-12-12 14:30:06 +01:00
Priyanka Seth
cbcb4c929f
Switch to a new CMake macro triqs_prepare_local_pytriqs()
2015-12-02 17:00:08 +01:00
pdelange
b3e62640da
[PATCH] fixed a missing mpi.reduce_all in spaghetti function from sumk_dft_tools
2015-11-30 17:19:36 +01:00
Priyanka Seth
cff294e1b2
Added shell info to filename for spaghetti.
2015-11-30 17:19:04 +01:00
Manuel Zingl
8cd2a73ae2
[transp] Update doc.
2015-11-09 10:01:37 +01:00
Priyanka Seth
117fff4289
First commit of v1.4
2015-11-02 11:43:53 +01:00
Olivier Parcollet
3ada2b6e47
Version to 1.3
2015-11-02 11:43:53 +01:00
Priyanka Seth
f93fd828c0
Added a wrapper function set_Sigma for more standard API
2015-11-02 11:43:53 +01:00
Manuel Zingl
0a07681455
Small change to doc and faq added regarding optics
2015-10-12 14:09:03 +02:00
Priyanka Seth
c2b45180f0
[tests] update h5 files after vector writing change in triqs lib
2015-10-07 12:45:45 +02:00
aichhorn
ec414f40ff
bugfixes in the transport doc
2015-10-02 13:47:46 +02:00
Manuel Zingl
31bf191cf8
Update analysis.rst (reading sigma from txt files)
2015-09-17 10:45:09 +02:00
Manuel Zingl
29d2bf8d50
sigma_from_file changed to read function of gf
...
build_sigma_from_txt.py deleted as reading a gf
from a file is now implemented in gf.local.tools
2015-09-17 10:03:07 +02:00
Manuel Zingl
cf7628065b
Some changes in the usage of build_sigma_from_txt.
2015-08-24 14:47:08 +02:00
Manuel Zingl
61747745f4
New test added for build_sigma_from_txt.py
2015-08-21 12:24:54 +02:00
Manuel Zingl
9935aa552d
Adding links to reference manual. Minor updates.
2015-08-20 18:39:30 +02:00
Manuel Zingl
00a775a93d
analysis.rst done. Minor change in transport.rst
...
I also described how one can read a self energy form a data
file. However, this needs to be tested and also included
in the reference manual. Maybe the function should move
back into sumk_dft_tools!?
2015-08-20 15:46:14 +02:00
aichhorn
6a50b57c59
Removed bugs and some inconsistencies
2015-08-19 12:11:23 +02:00
Manuel Zingl
5456842824
Update for analysis.rst
...
Not done yet...
2015-08-18 18:56:59 +02:00
aichhorn
66392dfd94
changes in transport part to be compliant with the structure of HDFArchive save/load
2015-08-18 11:10:33 +02:00
aichhorn
3b344f4089
changed HDFArchive statments to avoid problems with TRIQS issue #245 . Bugfixes for broken reference links.
2015-08-18 11:01:34 +02:00
Manuel Zingl
e5fe091cef
analysis.rst half done and some other minor changes
2015-08-17 19:08:05 +02:00
aichhorn
365f77d623
self consistent part updated
2015-08-14 15:12:35 +02:00
aichhorn
5ebedd8d85
removed conversion step from dmft single-shot description
2015-08-14 13:53:40 +02:00
aichhorn
6fff56fe8d
new version of single-shot dft+dmft
2015-08-13 16:50:48 +02:00
aichhorn
a7cc27cab3
complete rewriting of interface/conversion
2015-08-13 15:27:50 +02:00
aichhorn
495d2c2e63
fix in structure figure
2015-08-13 13:35:40 +02:00
aichhorn
c0f91359e2
new fig for structure part
2015-08-13 13:33:18 +02:00
aichhorn
319f3f1aca
updated developers list
2015-08-13 11:16:02 +02:00
aichhorn
210be63a32
wrote the structure part
2015-08-13 11:03:25 +02:00
aichhorn
c83925e1d8
first draft of dft+dmft intro
2015-08-12 14:49:52 +02:00
aichhorn
91368c7036
updated install page
2015-08-11 16:54:29 +02:00
aichhorn
c2e45b468c
new welcome page
2015-08-11 13:48:39 +02:00
Manuel Zingl
929b459681
Removes work around for issue #41
2015-08-10 16:14:51 +02:00
Priyanka Seth
8911eac67c
small fix to dft_dmft_cthyb.py
2015-08-03 16:40:39 +02:00
Manuel Zingl
b6e33ecc23
Add more integrators for the transport integral
...
It is now possible to use trapz, simps and quadl (with cubic
spline) to perform the omega integration needed in the transport code.
2015-07-28 17:21:13 +02:00
Manuel Zingl
6ecbf6720d
Fix converter bug occuring in sp case.
...
max(n_orbitals) changed to numpy.max(n_orbitals)
2015-07-16 12:27:01 +02:00
Manuel Zingl
ea7d0b1e81
Workaround for issue #41
2015-07-14 09:26:04 +02:00
Manuel Zingl
8ecadc1167
Writing of .oubwin removed for dmftproj -band
2015-07-07 16:00:06 +02:00
Priyanka Seth
335dee2042
Fixes a bug when reading case.oubwin
...
Code does not crash anymore if number of k-points differ
in case.oubwin and case.klist. Added a warning.
2015-07-07 15:26:04 +02:00
Manuel Zingl
60c6466ace
Some changes wien2k_converter
...
convert_bands_input and convert_parproj_input can now be called
without calling convert_dft_input directly before.
2015-07-07 15:08:53 +02:00
Priyanka Seth
b24a836372
[sumk] import itertools for product
2015-07-02 15:17:33 +02:00
pdelange
6eef3bd172
fixed analyze_block_structure in sumk
...
was buggy when the number of off-diagonal elements was larger than the number of orbitals
2015-06-26 18:59:39 +02:00
Priyanka Seth
cb792604b1
Replace h_loc -> h_int
2015-06-22 12:37:47 +02:00
