dft_tools

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Commit Graph

Author	SHA1	Message	Date
Oleg E. Peil	cefaf9dda4	Added TRANSFILE option to the config-parser TRANSFILE option provides a filename containing transformation matrices for all ions of a projected shell. The parser simply reads the numbers into a 2d-array which is left for interpretation at a later stage.	2015-11-11 11:36:09 +01:00
Oleg E. Peil	0eb574b5c8	Added DOSMESH option to section [General] If option DOSMESH is specified a projected DOS for each shell will be output. Energy mesh parameters are given in DOSMESH as DOSMESH = [EMIN EMAX] N_POINTS The parameters in the brackets [] are optional. If only the number of points is specified the energy range is taken to be the same as the projection energy window.	2015-11-10 16:40:46 +01:00
Oleg E. Peil	819fc987f0	Reshuffled files after repository merge The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.	2015-10-13 11:27:55 +02:00

Author

SHA1

Message

Date

Oleg E. Peil

cefaf9dda4

Added TRANSFILE option to the config-parser

TRANSFILE option provides a filename containing transformation
matrices for all ions of a projected shell.
The parser simply reads the numbers into a 2d-array which is left
for interpretation at a later stage.

2015-11-11 11:36:09 +01:00

Oleg E. Peil

0eb574b5c8

Added DOSMESH option to section [General]

If option DOSMESH is specified a projected DOS for each shell
will be output. Energy mesh parameters are given in DOSMESH as

DOSMESH = [EMIN  EMAX]  N_POINTS

The parameters in the brackets [] are optional. If only the number
of points is specified the energy range is taken to be the same
as the projection energy window.

2015-11-10 16:40:46 +01:00

Oleg E. Peil

819fc987f0

Reshuffled files after repository merge

The files from the original vasp-interface repository are reshuffled in
accord with the directory structure of dft_tools. Some of the directories,
such as 'test' (unit tests for the interface), 'examples' (simple examples for
the development purposes) are temporarily placed into 'python/vasp' directory
to avoid confusion with integral tests and examples of dft_tools.

2015-10-13 11:27:55 +02:00

3 Commits