From 2a989018ae431e564154e2535c04257a248f52ef Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 15 Oct 2015 13:20:27 +0200 Subject: [PATCH] Added docs on projector selection routine --- doc/vasp/source/vaspio.rst | 10 ++++++++++ 1 file changed, 10 insertions(+) diff --git a/doc/vasp/source/vaspio.rst b/doc/vasp/source/vaspio.rst index b3a690e1..4cadd5c1 100644 --- a/doc/vasp/source/vaspio.rst +++ b/doc/vasp/source/vaspio.rst @@ -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`. +