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Commit Graph

6 Commits

Author SHA1 Message Date
Oleg E. Peil
5f9b884944 Fixed output of eigenvalues of *.pgX file
The eigenvalues output to a *.pgX file were the raw eigenvalues
from VASP. Now the Fermi level is subtracted as it is expected in
the converter.
2015-10-20 12:02:46 +02:00
Oleg E. Peil
67b78c1499 Added some debug output to plotools.py
Added output of density and overlap matrices to plotools.py.
If one defines a very large window (spanning all bands) one can
compare this output with the one produced by 'debug_density_matrix()'
in class ElectronicStructure.
For a small window, the overlap gives an idea of symmetry-related
degeneracies and of how strong the states are going to be renormalized
by the orthogonalization routine.
2015-10-16 18:10:48 +02:00
Oleg E. Peil
be21838e30 Modified ProjectedShell to conform to new projectors
The new projector input requires a different approach of selecting
the projectors for each shell. Specifically, for each site/orbital
index defined for a given shell one has to look for the corresponding
input projector (from PROJCAR).

Also, small fixes were required to make 'ferw' array index order
consistent with what is expected in ProjectorShell. This order might
eventually be modified.
2015-10-15 13:26:48 +02:00
Oleg E. Peil
fb3bc8eeff Added consistency check for the number of sites
'check_data_consistency' now first checks that site indices in
projected shells do not exceed the number of ions in the structure.
2015-10-15 11:44:50 +02:00
Oleg E. Peil
f96e4dfe9e Added consistency check of projector characters
Since in the new implementation the projectors produced by VASP
are output only for selected functions it is necessary to check
that input cfg-file specifies only those projectors that were selected
in the INCAR file. The consistency routine checks for every shell
and site/orbital character that a corresponding projector is present
in PROJCAR.
2015-10-14 19:32:12 +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