dft_tools

LCPQ/dft_tools

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Commit Graph

Author	SHA1	Message	Date
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

Author

SHA1

Message

Date

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

3 Commits