diff --git a/doc/vasp/source/conf.py b/doc/vasp/source/conf.py index 84662917..332df02f 100644 --- a/doc/vasp/source/conf.py +++ b/doc/vasp/source/conf.py @@ -16,7 +16,8 @@ import sys, os # If extensions (or modules to document with autodoc) are in another directory, # add these directories to sys.path here. If the directory is relative to the # documentation root, use os.path.abspath to make it absolute, like shown here. -sys.path.insert(0, os.path.abspath('../../python')) +sys.path.insert(0, os.path.abspath('../../../python/vasp')) +sys.path.insert(0, os.path.abspath('../../../c')) # -- General configuration ----------------------------------------------------- diff --git a/doc/vasp/source/plotools.rst b/doc/vasp/source/plotools.rst index 41b21da0..b9fe5d52 100644 --- a/doc/vasp/source/plotools.rst +++ b/doc/vasp/source/plotools.rst @@ -95,7 +95,7 @@ Order of operations: * distribute back the arrays assuming that the order is preserved -.. autoclass:: plotools.ProjectorShell +.. autoclass:: proj_shell.ProjectorShell :members: diff --git a/doc/vasp/source/users_guide.rst b/doc/vasp/source/users_guide.rst index e665f113..d2c8b311 100644 --- a/doc/vasp/source/users_guide.rst +++ b/doc/vasp/source/users_guide.rst @@ -4,4 +4,26 @@ User's Guide .. toctree:: config -Here the user interface of PLOVasp is described. +PLOVasp is a set of tools for performing DFT+DMFT calculations within +the fromalism of projected localized orbitals (PLO) using +VASP in combination with the TRIQS package. +It relies on projectors implemented in VASP >= 5.4.1 and generated with +the option LOCPROJ in INCAR. The main goal of PLOVasp is to use these raw +projectors generated by VASP to produce PLOs and to convert them to the standard +format of DFTTools, which allows a user to use the same DMFT scripts +as for Wien2TRIQS interface, with only the converter class being replaced. + +Currently PLOVasp supports only one-shot DFT+DMFT calculations, with +the full charge self-consistency being in the process of implementation. + +PLOVasp package consists of two main parts: + * A set of tools for processing VASP-generated projectors + * A converter class VaspConverter that prepares an HDF5 file for DFTTools + +A typical one-shot DFT+DMFT calculation is generally performed as follows: + * Run VASP with LOCPROJ option to generate raw projectors + * Write an input file and run PLOVasp to produce data required by DFTTools + * Run a DMFT script based on DFTTools with VaspConverter class used as a converter + +The format of the input file is described in section :doc:`Input Config-file `. +