Gernot J. Kraberger
8d6d8b53c5
SumkDFT: analyze_block_structure_from_gf for Gf Re/Im Time/Freq
2018-03-19 11:09:31 +01:00
Gernot J. Kraberger
a63169e45f
SumkDFT: check the supplied gf for every shell
...
in analyse_block_structure_from_gf and
analyse_deg_shells
2018-03-01 16:09:24 +01:00
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
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[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
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- 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
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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
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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
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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
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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)
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* 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
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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
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* 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.
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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
