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
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
929b459681
Removes work around for issue #41
2015-08-10 16:14:51 +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
ea7d0b1e81
Workaround for issue #41
2015-07-14 09:26:04 +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
Manuel Zingl
8bfc950cb1
[transport] Replacing Im(G) by 1/(2i)*(G-G^dag)
2015-05-27 10:43:40 +02:00
Oleg.Peil
0aed9c681f
Fixed a small mistake in the calculation of cell volume
...
There was an obious typo in the formula for cell volume
vol_c = a * b * c * numpy.sqrt(1 + 2 * c_al * c_be * c_ga - c_al ** 2 - c_be ** 2 - c_ga ** 2),
where instead of 'c_be ** 2' there was 'c_be * 82'.
2015-05-02 13:16:24 +02:00
Priyanka Seth
79b4b426a8
Modify HDFArchive calls to 'r' where possible to handle corrupt files
2015-04-27 13:12:28 +02:00
Priyanka Seth
8dc42b08ae
[doc] New documentation
...
* restructuring
* added user reference
* started working on user guide
* added schematic to structure
2015-04-21 14:31:15 +02:00
Manuel Zingl
b42a51fe17
Correcting another bug in dos_*_basis
...
om_mesh was wrongly determined to zero (due to integer division...)
if no Sigma was given.
2015-04-14 15:44:07 +02:00
Manuel Zingl
8d0bc912af
Corrects bug in dos_wannier_basis
2015-04-14 14:45:32 +02:00
Priyanka Seth
e387f3ed21
[tools] Parallelize k sum in spaghettis
2015-04-04 12:41:25 +02:00
Priyanka Seth
ceaabf50ae
[sumk_dft_tools] Add option to pass specific file name in spaghettis.
2015-04-04 12:40:36 +02:00
Priyanka Seth
8b8ab0da3d
Removed invert_Akw and fermi surface calculation from sumk_dft_tools
2015-04-04 12:40:26 +02:00
Manuel Zingl
54caa08069
Fixes two bugs in dos_*_basis
...
1.) Missing minus
2.) wrong summation index i -> iom
2015-03-30 17:49:46 +02:00
Priyanka Seth
74b676f841
Clean up of sumk_dft_tools
2015-03-14 20:16:04 +01:00
Manuel Zingl
c19babd33a
Improve check of energy_window
2015-02-18 10:55:03 +01:00
Manuel Zingl
373764f680
Fix error in transport code, some modifications
2015-02-18 00:27:00 +01:00
Priyanka Seth
674059506f
Minor clean up.
2015-02-10 16:35:12 +01:00
Priyanka Seth
54de186ebb
Move oubwin, struct and outputs info into dft_misc_input
2015-02-10 11:55:44 +01:00
Priyanka Seth
c1ac9c85c8
Unify notation in sumk_dft_tools.
...
You *may* need to run
"pytriqs update_archive.py filename.h5 v1.2"
to update the archive if you have dft_parproj_input is present.
2015-01-22 10:47:53 +01:00
Priyanka Seth
da89062592
Consolidate rotloc and rotloc_all
2015-01-15 22:57:40 +01:00
Priyanka Seth
aaa97f3d26
Consolidate downfold and downfold_pc
2015-01-15 22:57:40 +01:00
Manuel Zingl
4249d7d9d3
Correction of a minor bug in transport code.
2014-12-23 13:03:01 +01:00
Manuel Zingl
b3b199bf40
Restore everything which was lost in rebase.
2014-12-19 11:53:06 +01:00
Priyanka Seth
f24913b8a7
[transport] more minor changes
2014-12-18 18:23:00 +01:00
Manuel Zingl
28d1de87a1
[transport] Fixes a bug in the calculation of A0
2014-12-18 18:23:00 +01:00
Manuel Zingl
14e200d0db
[transport] Remove the storing of results hdf
2014-12-18 18:23:00 +01:00
Priyanka Seth
259fd64824
Merged lattice_gf_matsubara and lattice_gf_realfreq into single function
2014-12-18 18:22:51 +01:00
Priyanka Seth
cc3a9deaa8
[transport] Tidying up, API
2014-12-18 18:21:28 +01:00
Michel Ferrero
cf1099a8ce
[transport] Minor changes lost in rebase
2014-12-09 17:01:10 +01:00
Michel Ferrero
93ce1abad0
[transport] Minor fixes, all tests now pass
2014-12-09 17:01:04 +01:00
Manuel Zingl
6f6c8d1c56
[transport] Add transport test to CMakeLists.txt
2014-12-09 17:00:57 +01:00
Manuel Zingl
e1b8c4757b
[transport] API changes
2014-12-09 17:00:49 +01:00
Priyanka Seth
b90e1e80e2
Simplify SK construction
...
* recompute maps every time SK called rather than saving them
* user saves and feeds in chemical potential and dc manually
* set_dc sets dc to known values (eg from previous calculations) while calc_dc computes them
* find_mu -> calc_mu to match API for other functions
2014-12-06 21:12:27 +01:00
Priyanka Seth
ff6dd7ce73
[API] Changed form of shells and corr_shells to list of dicts.
2014-11-26 17:37:57 +01:00
Priyanka Seth
88f4105e5b
Renamed everything from 'lda' to 'dft'
2014-11-18 11:44:14 +01:00
