LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-21 20:03:41 +01:00
Code Issues Releases Wiki Activity

Added docs on projector selection routine

Browse Source
This commit is contained in:
Oleg E. Peil 2015-10-15 13:20:27 +02:00
parent fb3bc8eeff
commit 2a989018ae
1 changed files with 10 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

10
doc/vasp/source/vaspio.rst
View File

@ -27,3 +27,13 @@ To enhance the performance of the parser, it is implemented in plain C. The idea
that the python part of the parser first reads the first line of **LOCPROJ** and
then calls the C-routine with necessary parameters to parse **PROJCAR**.
The projectors are read in and stored in class `Plocar`. Two major data structures are stored:
* complex array `plo = nd.array((nproj, nspin, nk, nband))`
* list of projector descriptors `proj_params` containing the information on
the character of projectors
When a ProjectorShell is initialized it copies a subset of projectors corresponding
to selected sites/orbitals. This can be done by looping all shell sites/orbitals and
searching for the corresponding projector using the descriptor list `proj_params`.