Gernot J. Kraberger
318c5a36e7
SumkDFT: adapt symm_deg_gf to work with the new deg_shells
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
25218746f4
SumkDFT: analyse_block_structure_from_gf
2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
ad2ee87bc7
add deg_shells to block_structure
2018-02-28 14:24:29 +01:00
Gernot J. Kraberger
78b8b1d0ee
Fix default value of filename in calc_density_correction
2017-10-24 09:57:32 +02:00
mzingl
d181378115
Merge pull request #77 from HugoStrand/unstable
...
[sumk] gf.N1 deprecation warning fix
2017-10-17 20:03:12 +02:00
Manuel Zingl
e5cd5c5aba
Fix bug in writing qdmft file
2017-10-16 10:15:20 +02:00
Hugo U. R. Strand
56480d50c5
[sumk] gf.N1 deprecation warning fix
2017-10-04 17:50:20 -04:00
Olivier Parcollet
d7d720141e
Port to new Python interface for Gf
...
- Minor changes
- tests are ok
2017-04-06 09:25:17 +02:00
Oleg Peil
8378013faa
Merge branch 'master' into vasp
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Conflicts:
doc/guide/dftdmft_selfcons.rst
python/CMakeLists.txt
python/converters/__init__.py
python/sumk_dft.py
test/CMakeLists.txt
2017-01-27 12:19:03 +01:00
Oleg E. Peil
05f9ba5e8a
Fixed a bug in density correction calculation (GK)
2016-12-31 14:46:51 +01:00
Manuel Zingl
aad9a916aa
Add option to pass delta for dichotomy to calc_mu
2016-11-03 11:57:20 +01:00
Gernot J. Kraberger
bb83c886fd
fix bug in d8483a0 when n_corr != n_inequiv
2016-10-03 16:56:04 +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
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
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matrix dimension is spin-dependent
2016-07-19 16:56:52 +02:00
Manuel Zingl
1c29776727
[doc] Restructuring doc II
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* Committing missing files of last commit
* Correcting typos
* Modifications according to issue #56
2016-07-08 12:04:31 +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
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
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
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
Oleg E. Peil
041d1c6c40
Added calculation of GAMMA to SumkDFT
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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
