Added docs on PLOVasp

Added description of the input file and a general section
on the interface.
Also, an example input file for SrVO3 is added.

doc/guide/conversion.rst

@@ -181,7 +181,71 @@ since we need also the :program:`optics` package of Wien2k. Please
 look at the section on :ref:`Transport` to see how to do the necessary
 steps, including the conversion.
   
+Interface with VASP
+---------------------
+
+The interface with VASP relies on new options introduced since
+version 5.4.x. The output of raw (non-normalized) projectors is
+controlled by an INCAR option LOCPROJ whose complete syntax is described in
+VASP documentaion.
+
+The definition of a projector set starts with specifying which sites
+and which local states we are going to projecto onto.
+This information is provided using option LOCPROJ
+
+  | `LOCPROJ = <sites> : <shells> : <projector type>`
+
+where `<sites>` represents a list of site indices separated by spaces,
+with the indices corresponding to the site position in the POSCAR file;
+`<shells>` specifies local states (e.g. :math:`s`, :math:`p`, :math:`d`,
+:math:`d_{x^2-y^2}`, etc.);
+`<projector type>` chooses a particular type of the local basis function.
+
+Some projector types also require parameters `EMIN`, `EMAX` in INCAR to
+be set to define an (approximate) energy window corresponding to the 
+valence states.
+
+When either a self-consistent (`ICHARG < 10`) or a non-self-consistent
+(`ICHARG >= 10`) calculation is done VASP produces file `LOCPROJ` which
+will serve as the main input for the conversion routine.
+
+
+Conversion for the DMFT self-consistency cycle
+""""""""""""""""""""""""""""""""""""""""""""""
+
+In order to use the projectors generated by VASP for defining an
+impurity problem they must be processed, i.e. normalized, possibly
+transformed, and then converted to a format suitable for DFT_tools scripts.
+
+The processing of projectors is performed by the program :program:`plovasp`
+invoked as
+
+  | `plovasp <plo.cfg>`
+
+where `<plo.cfg>` is a input file controlling the conversion of projectors.
+
+The format of input file `<plo.cfg>` is described in details in
+:ref:`plovasp`. Here we just give a simple example for the case
+of SrVO3:
+
+.. literalinclude:: images_scripts/srvo3.cfg
+
+A projector shell is defined by a section `[Shell 1]` where the number
+can be arbitrary and used only for user convenience. Several
+parameters are required
+
+- **IONS**: list of site indices which must be a subset of indices
+  given earlier in `LOCPROJ`.
+- **LSHELL**: :math:`l`-quantum number of the projector shell; the corresponding
+  orbitals must be present in `LOCPROJ`.
+- **EWINDOW**: energy window in which the projectors are normalized;
+  note that the energies are defined with respect to the Fermi level.
   
+Option **TRANSFORM** is optional but here it is specified to extract
+only three :math:`t_{2g}` orbitals out of five `d` orbitals given by 
+:math:`l = 2`.
+
+ 
 A general H(k)
 --------------
 

doc/guide/images_scripts/srvo3.cfg

@@ -0,0 +1,8 @@
+[Shell 1]
+LSHELL = 2
+IONS = 2
+EWINDOW = -1.45  1.8
+
+TRANSFORM = 1.0  0.0  0.0  0.0  0.0
+            0.0  1.0  0.0  0.0  0.0
+            0.0  0.0  0.0  1.0  0.0

doc/guide/plovasp.rst

@@ -25,7 +25,7 @@ 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
+or by sort along with a set of :math:`l`, :math:`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.
@@ -45,13 +45,97 @@ 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 <Ng>]**: 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 <Ns>]**: contains parameters of a projector shell labelled
    with `<Ns>`. 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.
+
+Section [General]
+"""""""""""""""""
+
+The entire section is optional and it contains three parameters:
+
+*  **BASENAME** (string): provides a base name for output files.
+   Default filenames are :file:`vasp.*`.
+*  **DOSMESH** ([float float] integer): if this parameter is given
+   projected density of states for each projected orbital will be
+   evaluated and stored to files :file:`pdos_<n>.dat`, where `n` is the
+   orbital number. The energy
+   mesh is defined by three numbers: `EMIN` `EMAX` `NPOINTS`. The first two
+   can be omitted in which case they are taken to be equal to the projector
+   energy window. **Important note**: at the moment this option works
+   only if the tetrahedron integration method (`ISMEAR = -4` or `-5`)
+   is used in VASP to produce `LOCPROJ`.
+*  **EFERMI** (float): provides the Fermi level. This value overrides
+   the one extracted from VASP output files.
+   
+There are no required parameters in this section.
+
+Section [Shell]
+"""""""""""""""
+
+This section specifies a projector shell. Each shell section must be
+labeled by an index, e.g. `[Shell 1]`. These indices can then be referenced
+in a `[Group]` section.
+
+In each `[Shell]` section two parameters are required:
+
+*  **IONS** (list of integer): indices of sites included in the shell.
+   The sites can be given either by a list of integers `IONS = 5 6 7 8`
+   or by a range `IONS = 5..8`. The site indices must be compatible with
+   POSCAR file.
+*  **LSHELL** (integer): :math:`l` quantum number of the desired local states.
+
+It is important that a given combination of site indices and local states
+given by `LSHELL` must be present in LOCPROJ file.
+
+There are additional optional parameters that allow one to transform
+the local states:
+
+*  **TRANSFORM** (matrix): local transformation matrix applied to all states
+   in the projector shell. The matrix is defined by (multiline) block
+   of floats, with each line corresponding to a row. The number of columns
+   must be equal to :math:`2 l + 1`, with :math:`l` given by `LSHELL`. Only real matrices
+   are allowed. This parameter can be useful to select certain subset of
+   orbitals or perform a simple global rotation.
+*  **TRANSFILE** (string): name of the file containing transformation
+   matrices for each site. This option allows for a full-fledged functionality
+   when it comes to local state transformations. The format of this file
+   is described in :ref:`_transformation_file`.
+
+Section [Group]
+"""""""""""""""
+
+Each defined projector shell must be part of a projector group. In the current
+implementation of DFTtools only a single group is supported which can be
+labeled by any integer, e.g. `[Group 1]`. This implies that all projector shells
+must be included in this group.
+
+Required parameters for any group are the following:
+
+*  **SHELLS** (list of integers): indices of projector shells included in the group.
+   All defined shells must be grouped.
+*  **EWINDOW** (float float): the energy window specified by two floats: bottom
+   and top. All projectors in the current group are going to be normalized within
+   this window.
+
+Optional group parameters:
+
+*  **NORMALIZE** (True/False): specifies whether projectors in the group are
+   to be noramlized. The default value is **True**.
+*  **NORMION** (True/False): specifies whether projectors are normalized on
+   a per-site (per-ion) basis. That is, if `NORMION = True` the orthogonality
+   condition will be enforced on each site separately but the Wannier functions
+   on different sites will not be orthogonal. If `NORMION = False` Wannier functions
+   on different sites included in the group will be orthogonal to each other.
+   
+
+.. _transformation_file
+
+File of transformation matrices
+"""""""""""""""""""""""""""""""
+