There was an inconsistency in the convention on the position of the
subarray corresponding to projectors within the selected window.
In some cases the subarray was defined from 0 to ib_max, in other cases
it was from 'ib1 - ib_min' to 'ib2 - ib_min'.
Now the global convention is that the projectors for a given window
are stored in a slice '0:ib_max', where 'ib_max = ib2 - ib1 + 1'.
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.
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.
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.
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.
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).
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.
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.
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.
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.
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
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.
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.
Import of 'json' is fixed to conform python distributions without
'simplejson'.
Also, the full path is used for 'converter_tools' for the moment while
'vasp_converter' is not part of 'dft_tools'.
It seems that not all distributions of python come with a 'simplejson' module.
Now, if this module is not found the import falls back to module 'json'.
At the moment, symmetries are not supported by the interface.
Instead, some dummy parameters are generated and the symmetry is turned off.
'misc_input' is only partially implemented because it contains
some data which is not required for the correct functioning of DftTools.
This preliminary version is untested and might not even run.
Here, almost all relevant input (apart from symmetries and miscellaneous)
is implemented and conventions adpoted in DftTools are accomodated.
Method 'nelect_window()' now correctly takes into account a subset
of bands selected by the energy window.
Also, the number of electrons is now output to a '*.grX' file.
The data for a projected shell (output to a '*.pgX' file) contains
now the ion sort corresponding to this shell.
Also, 'check_data_consistency()' was fixed by correcting the
reference to list 'type_of_ion' (which is now copied to ElectronicStructure).
Added a check to 'check_data_consistency()' that verifies
that each shell contains only one sort of ions.
Also added a non-functioning test (implementation is commented)
for the function.
It requires a full set of VASP files for an example with multiple atom sorts.
'read_data()' is a generator interpreting a file as a sequence of
floats. Lines starting with '#' are ignored.
'read_header_and_data()' reads the header string until a line
"# END ...", initializes a generator 'read_data()', and returns
them.
'vasp_converter.py' is based on the existing 'wien2k_converter.py'.
Methods 'read_header_and_data()' and 'read_data()' for reading input files
are added. The first method returns a JSON-header and a generator 'read_data()'
returning floats from the plain-data part of the file.
'main()' now calls a function 'output_as_text()' responsible for storing
both a ctrl- and plo-files ('ctrl_output()' and 'plo_output()', respectively).
Added function 'ctrl_ouput()' which stores data common for all correlated
shells into a file '<basename>.ctrl'.
At the moment, only a very basic header is output.
The signature of 'plo_output()' is also modified to include an instance
of class 'ElectronicStructre' containing important information on
the lattice structure, Efermi, and k-points.
Parsing of two optional parameters (BASENAME and EFERMI) from section [General] from the config-file
is implemented. If this section is not found the parameters are set to their
default values, which is 'vasp' for BASENAME and nothing for EFERMI.
Appropriate test is added to the 'inpconf' test suite.
A description of the output file formats is added to the documentation.
In particular, the outline of JSON headers for projector-group (*.plog<Ng>)
and control (*.ctrl) files are given.
The names of the test suites have been prefixed with an underscore
to avoid name conflicts with corresponding modules.
Also an attempt to make a scan of all tests has been made by
creating a 'test_all.py' script that is supposed to discover all
test cases and run them. Unfortunately, this does not work as expected
because many tests use input files assumed to be found in the current
directory, which is not true if the tests are run from a different
(parent) directory.
This can be fixed by either forcing the change of directory (but it
seems that 'unittest' does not have this functionality) or
prepending input file names with the current module directory.
