dft_tools

Commit Graph

Author	SHA1	Message	Date
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

11 Commits