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19 Commits

Author SHA1 Message Date
Oleg E. Peil
8a71cbe6b0 Fixed bugs related to indices ib_min, ib_max
There was a mess with indices 'ib_min', 'ib_max' indicating the
selected window. First of all their old names 'nb_min', 'nb_max' were
confusing and because of that they were sometimes incorrectly used as
the maximum size of the window and sometimes as a maximum band index.
Now the convention is more clear: 'ib_min', 'ib_max' correspond to the
minimum/maximum band indices (in terms of original VASP indices) and
'nb_max == ib_max - ib_min + 1' is the maximum number of bands within
the window.
2015-10-20 12:36:57 +02:00
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
54b9857aa5 Added density and overlap matrix output ot ElStruct
The new method in ElectronicStructure allows one to output
denisty and overlap matrices originating from the raw projectors
read from PROJCAR (LOCPROJ). This output is mainly intended for debug purposes.
2015-10-16 16:27:49 +02:00
Oleg E. Peil
82694a4c51 Merge branch 'vasp' of ssh://github.com/TRIQS/dft_tools into vasp 2015-10-16 15:56:49 +02:00
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
dda331b986 Fixed 'vaspio' tests
Added 'rpath.py' module to determine the current directory.

Also fixed the test example for EIGENVAL: VASP 5.4 uses a format
with Fermi weights output (unlike previous versions).
2015-10-16 11:52:33 +02:00
Oleg E. Peil
3aba5f4135 Added a doc-string to rpath.py 2015-10-16 11:22:38 +02:00
Oleg E. Peil
c8badb39ff Fixed 'inpconf' tests
Originally, the tests worked only when run from their respective
directory. If one tries to run them from another directory (which happens
when test discovery is used) the tests were not able to find the input files.
Now, a dummy module 'rpath' is added to all tests whose sole role is
to obtain the current path.
2015-10-16 11:16:48 +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
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
4cc989fbea Fixed class ElectronicStructure
Small fixes to accord with the changes of Vaspio:
* 'nspin' is now taken from Eigenval.ispin
* 'nc_flag' is now determined from the value of 'ncdij' read from DOSCAR
* 'ferw' is now taken from Eigenval
2015-10-14 16:22:10 +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
8064c9604d Moved 'vasp_converter.py' to 'converters' 2015-10-13 11:36:43 +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