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Commit Graph

4 Commits

Author SHA1 Message Date
Oleg E. Peil
453c8531c9 Replaced options EMIN, EMAX with EWINDOW
It did not make much sense to keep two independent options to
define an energy range. Now the energy window is directly defined
by two floats.
2015-11-11 18:58:38 +01:00
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