Gernot J. Kraberger
a64f778179
complex spectral function and dos_*_basis
...
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
2016-09-22 18:32:45 +02:00
Manuel Zingl
71f33af395
[doc] Fix a few links
2016-09-13 15:20:21 +02:00
Gernot J. Kraberger
e4af7dbd1b
BlockStructure class for manipulating GF structures
...
BlockStructure stores gf_struct_solver and gf_struct_sumk
and the mappings between them. It allows to modify it, and
save it to HDF (see issue #67 ).
2016-09-13 11:57:48 +02:00
Gernot J. Kraberger
d8483a0bb1
added Hloc check in analyse_block_structure
2016-09-12 15:29:32 +02:00
Manuel Zingl
3430ba2231
Read parproj for spaghetti only if ishell is not None
2016-09-08 12:02:32 +02:00
aichhorn
c4b4620b36
Updated documentation of the hk converter
2016-08-29 10:27:33 +02:00
Gernot J. Kraberger
d419f1a37d
fixed bug when calling extract_G_loc for re freq without broadening
2016-08-23 15:40:58 +02:00
Gernot J. Kraberger
03ea26ec6f
fixed density_matrix for spin-polarized input
...
matrix dimension is spin-dependent
2016-07-19 16:56:52 +02:00
Manuel Zingl
1c29776727
[doc] Restructuring doc II
...
* Committing missing files of last commit
* Correcting typos
* Modifications according to issue #56
2016-07-08 12:04:31 +02:00
Manuel Zingl
5c70f1bca0
[doc] Restructured parts of the user guide
...
* New page on: What you should know
* SrVO3 DMFT separated from single-shot page
* section on tailfit, mixing and restarting calcs
* correcting typos
2016-07-07 16:13:37 +02:00
Priyanka Seth
56c2f95850
Merge pull request #63 from krivenko/master
...
Corrected version.py
2016-06-09 22:39:06 +02:00
Igor Krivenko
4d74db5cdb
Corrected version.py
2016-06-09 18:11:55 +02:00
Gernot Kraberger
224c8d0bf3
[doc] corrected error in eff_atomic_levels doc
...
it returns something gf_struct_sumk like rather than gf_struct_solver
like
2016-05-11 17:00:52 +02:00
Manuel Zingl
1c74b71109
Fix sigma_from_file test
2016-05-09 14:13:01 +02:00
Priyanka Seth
8ec3811d71
[doc] add line for doc compilation
2016-05-09 10:23:57 +02:00
Priyanka Seth
390e8564b7
Minor clean up, pep-ified to allow doc compilation to run smoothly
2016-05-09 10:19:56 +02:00
Priyanka Seth
841f840df5
[doc] fixed paths
2016-05-09 10:19:36 +02:00
Priyanka Seth
167711a428
[doc] minor fix to make jenkins happy
2016-05-09 10:00:50 +02:00
Priyanka Seth
15789aa0d6
[version] Added version info to cmake, fix #61
2016-05-05 18:56:32 +02:00
Priyanka Seth
ab265f83cb
[doc] attempt at fixing doc
2016-05-05 16:32:16 +02:00
Manuel Zingl
c5a9c9dfbb
Modified sumk_dft to work also on real axis
...
extract_G_loc(), total_density(), and calc_mu() support
now real frequency data, which is necessary for DMFT
when a real frequency impurity solver is used.
2016-04-20 19:01:29 +02:00
Manuel Zingl
7fe5f0222c
[transp] Check if case.outputs was converted
...
The wien2kconverter reads case.outputs only if present.
Thus the transport code has to check if the necessary data
is in the dft_misc_input subgroup.
2016-04-20 14:22:02 +02:00
Priyanka Seth
058e8e968f
[wannier] few minor tidying changes while reading through
2016-02-23 15:10:22 +01:00
Gabriele Sclauzero
0d3e59a73c
[wannier90] First commit with working version
...
Implements the Wannier90 converter, provides related docs and a test
2016-02-17 12:01:21 +01:00
Michel Ferrero
703d114e96
[doc] Adding path to find numpydoc extension
2016-02-12 10:58:11 +01:00
Manuel Zingl
f586c98508
[doc] Correct typos in guide
2016-02-10 09:36:33 +01:00
Manuel Zingl
9e1ebfe5e0
Add a faq for issue #45
2016-02-10 09:14:42 +01:00
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
