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606 Commits 10 Branches 21 Tags 87 MiB
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216 Commits

Author SHA1 Message Date
Malte Schüler
4b8a284a98 efermi is now read from LOCPROJ if DOSCAR does not contain it yet (e.g., for csc calculations) 2019-11-29 10:33:13 +01:00
Malte Schüler
ce6ff62af4 fixed tests for reading e-fermi from DOSCAR. Clean up of plovasp (prints from bugfixing 2019-11-25 09:53:05 +01:00
Malte Schüler
4fdf238472 E-Fermi is read from DOSCAR not from LOCPROJ 2019-11-25 07:52:40 +01:00
Malte Schüler
6b11183f4d fixed tests for incorporating kpts 2019-11-21 21:34:37 +01:00
Malte Schüler
7a6450b6fa implemented multiple ncsf VASP cycles 2019-09-16 10:59:46 +02:00
Malte Schüler
8f184fc963 tests for plovasp's H(k) and complement. Further work on NiO tutorial 2019-07-12 16:04:10 +02:00
Malte Schüler
90b331c5a8 fixed bug in band selection and output to .pg files. ewindow is not read by vasp_converter anymore. 2019-07-08 10:27:17 +02:00
Malte Schüler
a882ffa575 work in NiO tutorial 2019-07-08 09:55:22 +02:00
Malte Schüler
1eecf80b66 added VaspConverter to reference manual 2019-07-03 13:06:50 +02:00
Malte Schüler
42a729678a Merge branch 'merge_vasp2dmft' of https://github.com/malte-schueler/dft_tools into merge_vasp2dmft 2019-07-03 12:31:43 +02:00
Malte Schüler
2069d251a0 fixed bug with n_orbitals for H(k) 2019-07-03 11:16:30 +02:00
Malte Schüler
1ea40bbccc trivial commit for testing 2019-07-03 08:12:18 +02:00
Malte Schüler
1fc15390d6 plovasp: implemented csc for hk format 2019-07-02 14:06:12 +02:00
Malte Schüler
8f5722a98e changed vasp_converter test such that hdf5 files include proj_or_hk flag 2019-07-02 11:10:08 +02:00
Malte Schüler
2dda711aed plovasp: fixed some bugs for multiple ions per shell 2019-07-02 11:00:21 +02:00
Malte Schüler
23e15abb66 removed corr and ion_list from shell in h5 2019-07-01 11:34:34 +02:00
Malte Schüler
e9fd33dffb plovasp: vasp_converter can now deal with H(k) and uncorrelated shells. Removed correleated shells and irrep from H(k) header. 2019-07-01 10:51:33 +02:00
Malte Schüler
3666518bdf added corr flag to vasp_converter 2019-06-28 15:14:12 +02:00
Malte Schüler
1dd7552529 plovasp: added documentation and tests 2019-06-28 14:47:15 +02:00
Malte Schüler
29cfe8f711 plovasp: documentation and cleaning 2019-06-27 16:26:22 +02:00
Malte Schüler
96a6891f64 plovasp: first working version of H(k) and complement 2019-06-27 15:21:07 +02:00
Malte Schüler
90de1f3ab6 plovasp: added new input flags. Implemented band selection. Finished implementing corr. 2019-06-27 09:05:04 +02:00
Manuel
a8c7569830 change del to with when reading hdf 2018-12-06 17:28:49 -05:00
Oleg Peil
64605e3267 Fixed VaspConverter to read ion sorts properly 2018-12-04 12:52:02 -05:00
Oleg Peil
19ce8a83e8 Modified check and output of projectors to a pg-file 2018-12-04 12:52:02 -05:00
Oleg Peil
0fa24a28ef Modified ProjectorShell object accordingly 
* Modified ProjectorShell to retrieve dictionary 'ions' from
  the input and construct a list of equivalence classes (ion sorts).
 2018-12-04 12:52:02 -05:00
Oleg Peil
7471691219 Added possibility to specify equivalent groups of ions 
* Added a new input format for the list of ions. It is now possible
  to group ions (like this [1  2]  [5  6]) that are considered
  equivalent in the solver. This has required changing the internal
  variable 'ion_list' to a dictionary 'ions' which can later be
  enhanced by other features (such as specifying ions by element name).
 2018-12-04 12:52:02 -05:00
Manuel
8a53a80e1e Fix a few documentation issue of the VASP converter 2018-07-03 14:44:03 -04:00
Manuel
ad3a23196a Replace pytriqs with python. 
There are still some more occurances of pytriqs.
        Is on my list to be checked.
 2018-07-02 19:16:50 -04:00
Nils Wentzell
1bab92c721 Merge tag '1.5' 
Release 1.5
 2018-05-26 23:56:46 +02:00
Manuel
641dff8d01 Error message fix for wien2k_converter (issue #93) 2018-05-24 16:51:25 -04:00
Nils Wentzell
9d87d0be15 Updating import directives, minor correction to commit 2018-05-01 11:55:31 +02:00
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
Olivier Parcollet
1a0ba43f8d Continued 2018-01-22 17:37:27 -05:00
Olivier Parcollet
ae548d48da WIP 2017-12-07 15:56:05 +01:00
Oleg E. Peil
8f28fcf41f Fixed issue #75 2017-08-17 16:31:01 +02:00
Oleg E. Peil
974aa08e14 Fixed a bug in reading scale from POSCAR in PLOVasp 2017-04-20 13:58:24 +02:00
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
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
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
aichhorn
c4b4620b36 Updated documentation of the hk converter 2016-08-29 10:27:33 +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
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