MPROP processes wave-functions, and the Hamiltonian and overlap-matrix
from Siesta to produce COOP/COHP curves, and (partial) densities of
states.

M. Llunell (U. Barcelona) prepared an early prototype.
A. Garcia  (ICMAB-CSIC) made significant corrections and improvements to
           make it work seamlessly with Siesta, and optimized it.

To use it, you first need to tell Siesta to produce the required information,
by including the fdf directive

COOP.Write  .true.

in the input file. Copy the resulting .WFSX and .HSX files.

Then, prepare a .mpr file like those you can find in the Tests directory, and
execute mprop (type 'mprop -h' for usage notes).
See the Docs directory for some extra documentation (work in progress).

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FAT computes the projections of eigenvectors (typically from a
band-structure calculation in which output of wave-functions has been
requested with the new option "Write.WFS.For.Bands") onto specified
orbital sets (the specification follows the syntax of PDOS
calculations with MPROP). The resulting "fatbands" can be plotted with
the tools in Util/Bands.

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DM_CREATOR selects the states in a given energy interval to prepare a
"fake" density matrix that can be later used, for example, to plot the
charge density associated to those states.

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SPIN_TEXTURE computes the "spin texture" of the nk spinor states
stored in a WFSX file. The selection of states is on the basis of an
eigenvalue interval (the whole range of energies in the file by
default), or by band range.

The WFSX file can be created during a Siesta calculation in several ways

-- Using the 'COOP.Write T' option: a wave-function set using the
   k-point sampling of the BZ used in the scf cycle will be written (see manual).

-- Using the 'BandPoints' or 'BandLines' blocks (see manual), *together* with the options

   	 SaveHS T
	 Wfs.Write.For.Bands T

-- Using the WaveFuncKpoints block, *together* with the option
   	 SaveHS T

(The 'SaveHS T' option is needed to generate information about the
overlap matrix, which is needed by the program.)


In general what one needs depends on the system. Many times simply
having the spin texture along the directions of maximum symmetry, the
same ones used to plot the band structure, is enough. In those
cases BandLines serves perfectly. A regular sampling can be
interesting when one does not know anything about the shape of the band
and is interested in the texture of spin in the whole area of the
Brillouin Zone. It would be the brute force option.

In cases with Dirac cones (graphene, topological insulators), a radial
sampling around the Dirac point (or in concentric circles with
equispaced points) is usually what gives the best information.

This is one of the cases where users should know what they need,
there is no generic recipe.

See the header of the 'read_spin_texture.f90' file for hints about plotting.