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