Oleg E. Peil
e5bb2d1b80
Fixed a bug in the calculation of the total energy
...
In the calculation of the Hamiltonian correction to the total energy
the arrays were not always aligned if the number of bands varied inside
the energy window.
2016-05-10 11:48:28 +02:00
Oleg E. Peil
041d1c6c40
Added calculation of GAMMA to SumkDFT
...
Function 'calc_density_correction()' has now two options.
VASP-type calculations include not only a density-matrix correction
(which is defined differently compared to Wien2K) but also a correction
to the band energy.
2016-03-16 16:18:52 +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
f93fd828c0
Added a wrapper function set_Sigma for more standard API
2015-11-02 11:43:53 +01:00
Manuel Zingl
929b459681
Removes work around for issue #41
2015-08-10 16:14:51 +02:00
Manuel Zingl
ea7d0b1e81
Workaround for issue #41
2015-07-14 09:26:04 +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
86b1461c52
Moved U_matrix to TRIQS library
2015-06-17 18:19:30 +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
3d577c294e
Fix for previous bugfix
2015-04-15 15:35:03 +02:00
Priyanka Seth
a2dae173cf
Fixed bug in lattice gf that appeared when dc was not used
2015-04-15 09:48:31 +02:00
Priyanka Seth
87523ef231
Fixed bug in cal_density_correction
2015-04-14 18:19:59 +02:00
Priyanka Seth
74a19b72df
Fixed bug in mesh construction of lattice GF.
2015-04-13 15:11:04 +02:00
Priyanka Seth
74b676f841
Clean up of sumk_dft_tools
2015-03-14 20:16:04 +01:00
Priyanka Seth
d30abdd20e
[sumk] total_density, extract_G_loc and lattice_gf have same options
2015-03-11 23:53:47 +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
Priyanka Seth
259fd64824
Merged lattice_gf_matsubara and lattice_gf_realfreq into single function
2014-12-18 18:22:51 +01:00
Priyanka Seth
d385ab8d86
Fix to calc_dc
2014-12-13 14:14:01 +01:00
Manuel Zingl
e1b8c4757b
[transport] API changes
2014-12-09 17:00:49 +01:00
Priyanka Seth
b90e1e80e2
Simplify SK construction
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* 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
27b050e5c8
Declare variable before bcast
2014-11-25 17:46:04 +01:00
Priyanka Seth
be69c7345b
Fix save function and call in init
2014-11-19 16:54:13 +01:00
Priyanka Seth
88f4105e5b
Renamed everything from 'lda' to 'dft'
2014-11-18 11:44:14 +01:00
