From 3d4ea9961959acd4d7303d7ed57f5dee34a686f3 Mon Sep 17 00:00:00 2001 From: "Oleg E. Peil" Date: Thu, 22 Sep 2016 12:39:30 +0200 Subject: [PATCH] Added the first draft of the PLOVasp user guide --- doc/guide/plovasp.rst | 57 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 57 insertions(+) create mode 100644 doc/guide/plovasp.rst diff --git a/doc/guide/plovasp.rst b/doc/guide/plovasp.rst new file mode 100644 index 00000000..2d258a11 --- /dev/null +++ b/doc/guide/plovasp.rst @@ -0,0 +1,57 @@ +.. _plovasp: + +PLOVasp input file +================== + +The general purpose of the PLOVasp tool is to transform +raw, non-normalized projectors generated by VASP into normalized +projectors corresponding to user-defined projected localized orbitals (PLO). +The PLOs can then be used for DFT+DMFT calculations with or without +charge self-consistency. PLOVasp also provides some utilities +for basic analysis of the generated projectors, such as outputting +density matrices, local Hamiltonians, and projected +density of states. + +PLOs are determined by the energy window in which the raw projectors +are normalized. This allows to define either atomic-like strongly +localized Wannier functions (large energy window) or extended +Wannier functions focusing on selected low-energy states (small +energy window). + +In PLOVasp all projectors sharing the same energy window are combined +into a `projector group`. Technically, this allows one to define +several groups with different energy windows for the same set of +raw projectors. Note, however, that DFTtools does not support projector +groups at the moment but this feature might appear in future releases. + +A set of projectors defined on sites realted to each other either by symmetry +or by sort along with a set of `l`, `m` quantum numbers forms a +`projector shell`. There could be several projectors shells in a +projector group, implying that they will be normalized within +the same energy window. + +Projector shells and groups are specified by a user-defined input file +whose format is described below. + +Input file format +----------------- + +The input file is written in the standard config-file format. +Parameters (or 'options') are grouped into sections specified as +`[Section name]`. All parameters must be defined inside some section. + +A PLOVasp input file can contain three types of sections: + +#. **[General]**: includes parameters that are independent + of a particular projector set, such as the Fermi level, additional + output (e.g. the density of states), etc. + +#. **[Group ]**: describes projector groups, i.e. a set of + projectors sharing the same energy window and normalization type. + At the moment, DFTtools support only one projector group, therefore + there should be no more than one projector group. + +#. **[Shell ]**: contains parameters of a projector shell labelled + with ``. If there is only one group section and one shell section, + the group section can be omitted and its required parameters can be + given inside the single shell section.