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Commit Graph

6 Commits

Author SHA1 Message Date
Oleg E. Peil
87b00f61b1 Added a format check for EIGENVAL to vaspio.py
Added a check to 'vaspio.py' testing that the number of columns
implies that the Fermi weights are present in EIGENVAL. This check ensures
that the new format (starting from VASP 5.4) of the file is used.

Corresponding test is added to the suite.
2015-10-16 11:59:02 +02:00
Oleg E. Peil
89b7a95a8b Renamed 'params' to 'proj_params' in class Plocar 2015-10-14 17:44:01 +02:00
Oleg E. Peil
f457f5cc7a Modified ElectronicStructure for new projectors
Some necessary modifications to class ElectronicStructure in order
to conform the modified projector input. In particular, the dimensions
of the projector array are now taken directly from the array,
and the old dictionary 'params' is replaced with a list 'proj_params'
containing information on the character of projectors.
2015-10-14 17:36:39 +02:00
Oleg E. Peil
65fc129cd1 Fixed parsing of EIGENVAL to accord with the new format
In recent version of VASP the output in EIGENVAL includes also
Fermi weights. The parser in class 'Eigenval' has been modified
accordingly.
2015-10-14 16:15:14 +02:00
Oleg E. Peil
66fac2f1bd Added preliminary PROJCAR parser to vaspio
This python-parser is a prototype of a future parser that will probably
be using only LOCPROJ (which is going to be modified).
At the moment, one has to use the first line of LOCPROJ to determine
the array dimensions and parse PROJCAR because it contains relevant information
on projectors (such as site and orbital character).

Note that in the previous implementation relying on the binary PLOCAR-file
the Fermi weights were taken from PLOCAR. In the current version of VASP
(>=5.4.1) the Fermi weights can read in from EIGENVAL.
2015-10-14 15:58:45 +02:00
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