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dft_tools
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Author SHA1 Message Date
Manuel a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Manuel ba0cfa9013 Add doc to VASP converter concerning block structure 2018-07-09 10:50:36 -04:00
Manuel d0ea51a1f5 Add make_copies in BlockGf construction. 2018-05-02 16:07:51 -04:00
Gernot J. Kraberger f8731f1bfe Fix test 
the testing threshold has to be more generous than the
analyzing threshold
 2018-04-03 17:11:59 +02:00
Gernot J. Kraberger 086573950b bugfix: blocks get added twice 
Whenever both G and G^T support a symmetry,
the block is added twice. This commit prevents that...
 2018-03-30 15:46:40 +02:00
Gernot J. Kraberger 2c6149228a _get_hermitian_quantity_from_gf to avoid code duplication 2018-03-28 16:28:52 +02:00
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 
[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 
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 
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
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 
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