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349 Commits

Author SHA1 Message Date
Gernot J. Kraberger
25218746f4 SumkDFT: analyse_block_structure_from_gf 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
a8d86fd198 BlockStructure: fix bug with bool comparison 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
3dbc360173 BlockStructure: update test 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
7e82b3eee5 BlockStructure: add deg_shells in str function 2018-02-28 14:24:30 +01:00
Gernot J. Kraberger
c1daf2f789 BlockStructure: show warnings only when above threshold 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
Nils Wentzell
7599336e55 Fixed a bug in reading scale from POSCAR in PLOVasp 2018-02-23 10:30:16 +01:00
Nils Wentzell
586958eea9 Fixing install of python files after cmake changes 2018-02-14 16:22:11 -05:00
Dylan Simon
91ce2eef4b Fix use of numpy.full on older numpy 
Was failing test srvo3_transp on centos:
  File "/home/build/dft_tools/python/sumk_dft_tools.py", line 947, in <dictcomp>
    for direction in self.directions}
AttributeError: 'module' object has no attribute 'full'
 2018-02-13 15:42:09 -05:00
Manuel
1158e2cacc Fix installation of python sources in CMakeLists 2018-02-06 16:44:11 -05:00
Manuel
f9cc1b082c Merge branch '_wip_cmake' into unstable 2018-01-22 19:03:35 -05:00
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da WIP 2017-12-07 15:56:05 +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
Hiroshi Shinaoka
129ae1e068 Fixed bugs. The latest numpy accepts only an integer as an index. 2017-03-17 21:05:09 +09:00
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
776e0a31d1 Fixed a type in POSCAR read routine 2016-12-31 14:55:25 +01:00
Oleg E. Peil
05f9ba5e8a Fixed a bug in density correction calculation (GK) 2016-12-31 14:46:51 +01:00
Oleg E. Peil
ac46611e51 Fixed freezing issue in CSC run; better exception handling 
In some MPI implementations the self-consistent run of `sc_dmft.py`
resulted in random freezings. This issue was fixed by polling the
VASP lock file only on the master node.

Also, better exception handling is implemented, allowing all nodes
to exit properly in case of error.
 2016-12-31 14:42:43 +01:00
Oleg E. Peil
61f11bcff4 Fixed a small typo in sc_dmft.py 2016-12-31 11:13:29 +01:00
Oleg E. Peil
0de5b930f1 Removed k-phases from projectors and fixed tests 
The k-phases turned out to be already included at VASP level.
The previous changes are commented out. However, the dependence
of `ProjectorShell` on `kmesh` and `struct` remains and the tests
are fixed accordingly.
 2016-12-31 10:51:38 +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
a64f778179 complex spectral function and dos_*_basis 
dos_wannier_basis and dos_parproj_basis now
return a complex spectral function as the
orbital-resolved DOS; the files have now 3
columns: omega, real, imag
 2016-09-22 18:32:45 +02:00
Manuel Zingl
71f33af395 [doc] Fix a few links 2016-09-13 15:20:21 +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
Oleg E. Peil
0ae83d18b3 Added site-dependent phases to projectors 
Now the projectors are defined in agreement with the formulas
in Amadon et al. Specifically, the phase exp(-i k Q) for site Q
is included.
 2016-09-13 11:47:13 +02:00
Gernot J. Kraberger
d8483a0bb1 added Hloc check in analyse_block_structure 2016-09-12 15:29:32 +02:00
Manuel Zingl
3430ba2231 Read parproj for spaghetti only if ishell is not None 2016-09-08 12:02:32 +02:00
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +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
Oleg E. Peil
1fa0ab67b0 Fixed function name that has been changed in atm-lib 2016-08-09 13:15:24 +02:00
Oleg E. Peil
4d69dfd3ae Fixed a typo in variable 'atmlib_present' 2016-08-09 12:35:06 +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
Igor Krivenko
4d74db5cdb Corrected version.py 2016-06-09 18:11:55 +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
Oleg E. Peil
6d1891a99a Fixed problems with SC script 
* Fixed obvious bugs:
  -- forgotten 'import re'
  -- import user script by name from string
  -- 'import converter' instead of 'import plovasp...'

* Number of iterations provided by the bash-script now has
an affect.

* Added a possibility to specify an alternative cfg-file
 2016-05-10 11:47:58 +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
Priyanka Seth
15789aa0d6 [version] Added version info to cmake, fix #61 2016-05-05 18:56:32 +02:00
Priyanka Seth
ab265f83cb [doc] attempt at fixing doc 2016-05-05 16:32:16 +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
Manuel Zingl
7fe5f0222c [transp] Check if case.outputs was converted 
The wien2kconverter reads case.outputs only if present.
        Thus the transport code has to check if the necessary data
        is in the dft_misc_input subgroup.
 2016-04-20 14:22:02 +02:00
Oleg E. Peil
8b6ec2df6c Fixed test case 'two_site' and added example 'two_site' 
The test case 'two_site' can now be remade using the example
'two_site'.
 2016-03-24 21:37:20 +01:00