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
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 E. Peil
b47cc2f4d3
Fixed import of 'converter_tools' in 'vasp_converter'
2016-03-10 12:06:27 +01:00
Oleg E. Peil
bda2e5e2a3
Added copyright disclaimers to PLOVasp sources
2016-02-01 14:06:41 +01:00
Oleg E. Peil
fe88b37515
Fixed a bug in determining dimensions in converter
...
Since 'n_orbitals' can be a 2D array in case of spin-polarized
calculations, one should use 'numpy.max' instead of 'max' to
extract the maximum number of bands.
2015-12-11 10:57:48 +01:00
Oleg E. Peil
85a83db1cb
Added writing of 'band_window' to 'dft_misc_input'
...
In VASP implementation of charge self-consistency we need
band indices to construct the density matrix correction.
2015-12-04 15:29:19 +01:00
Oleg E. Peil
3e19c3d7bb
Added storing of Fermi weights to 'dft_misc_input'
2015-12-02 12:23:23 +01:00
Oleg E. Peil
63de4f68a8
Added input of Fermi weights, cleaned-up the code
2015-11-19 16:32:50 +01:00
Oleg E. Peil
7e13c1cb5b
Fixed inequivalent shell determination
...
It was incorrect to ascribe VASP atomic sort to corr_shell['sort'],
the latter having a different meaning. According to the terminology of
Wien2k a sort determines an equivalence class of atoms.
Since the implementation at the moment does not support symmetries
the atom index is now used as a 'sort' index to make sure that all shells
remain inequivalent.
2015-11-10 19:16:41 +01:00
Oleg E. Peil
cb745fff9f
Commented out debug prints in 'vasp_converter.py'
2015-10-22 20:13:58 +02:00
Oleg E. Peil
8064c9604d
Moved 'vasp_converter.py' to 'converters'
2015-10-13 11:36:43 +02:00
