Also update the 000_INSTALL file

When ATOM uses the 'xc' libxc pseudo-code, the packed
functional code(s) are written to the psf file, in a backward
compatible manner.

The 'creator' attribute in the PSML file now contains the full
version string, instead of just the condensed one.

In libxc mode (when the XC code is "xc"), the xc_code is printed
to the output file.

In case the user enters a right-justified single-letter atomic symbol
(e.g. " C") in the input field, left-justify the character variable
to put it in canonical form for downstream tools.

Update URL for ATOM program.
Create README files in Util directory.

* Put the pseudo-atom energy in an annotation in <pseudo-atom-spec>.

* Improve the scripts (pg.sh, pt.sh, ae.sh) so that they can be run
  from anywhere.
	      

Version updated to 4.2.5

- Change of name of element <header> to <pseudo-atom-spec>
- Change in the ordering of elements (charges before pseudos)
- Updated PSML version and namespace

Version updated to 4.2.4

The PSML output grid is now made of a subset of the points
in the original log grid. This subset is chosen so that
the step size is at least 'delta', where delta is typically
0.005 (half the standard step of a typical linear grid).
At medium-to-large abscissas the effective grid point separation
is larger, but there is no loss of accuracy, as any interpolation
done by the PSML processor would be using the same points as
a generator building a linear table.

A default namespace of http://siesta-project.org/ns/psml/1.0
has been added.

Version updated to 4.2.3

The pseudo-wavefunctions with l=0 were mistakenly computed with the
"spin-orbit" component of the pseudopotential, instead of with the
"scalar-relativistic" one.

modified:
  dsolv2_save_wf.f
  version.h
  wrapup.f

Use the special icorr code "xc" plus a composite integer.
(See manual)

renamed:
  velect.f => velect.F
modified:
  Docs/atom.tex
  Makefile
  input.f
  param.h
  version.h
  write_psml.f
  velect.F
		

Changed the version strings in write_psml.f.

Version 4.0.1

modified:
  000_INSTALL
  README
  version.h
  write_psml.f

+ Use parameter strings for PSML version and creator tags.

modified:
  write_psml.f

Gnuplot 5.0 introduced a change in the handling of argument parameters
in calls. File Tutorial/Utils/subps.gplot had already been changed,
and the obsolete subps.gps removed, but other inconsistencies were
found in the .gps files and their handling by some shell scripts in
Tutorial/Utils.

Start of re-working of CHANGES file to reflect new stand-alone status
of the program.

removed:
  Tutorial/Utils/pgvnl.sh
renamed:
  ChangeLog => Docs/CHANGES
modified:
  Tutorial/Utils/ae.gps
  Tutorial/Utils/charge.gps
  Tutorial/Utils/pg.sh
  Tutorial/Utils/pots.gps
  Tutorial/Utils/pt.gps
  Tutorial/Utils/vcharge.gps
  Tutorial/Utils/vspin.gps
  version.h
  Docs/ChangeLog

modified:
  Makefile
  arch.make.sample
  version.h

Gnuplot 5.0 introduced a change in the handling of argument parameters
in calls. File Tutorial/Utils/subps.gplot has been changed accordingly,
and the obsolete subps.gps removed.

removed:
  Tutorial/Utils/subps.gps
modified:
  Tutorial/Utils/subps.gplot

The program is now compiled outside the Siesta distribution, using
precompiled xmlf90 and GridXC libraries.

This is still work in progress.

* Siesta can now read chlocal from <local-charge> if this element is
  present in the PSML file. The cutoff is assumed to be given by the
  first non-zero value.
  (+ filter very small values in psop for this element)

* Update ATOM's PSML output to version 0.9, including uuids. Use
  external xmlf90 library.
  

* It turns out that the "multishell" capability (generation of pseudos
in the presence of several shells with the same l) is harder than
expected. The tails of the resulting pseudos are very long, as there
is no perfect cancellation of the AE potential. 

The atom program now aborts if asked to process these cases.

* Added si64-psml example

* Cosmetic fixes

added:
  Pseudo/atom/Tutorial/PS_Generation/Ba/README
  Pseudo/atom/Tutorial/PS_Generation/Ti/README
  Tests/si64-psml/
  Tests/si64-psml/makefile
  Tests/si64-psml/si64-psml.fdf
  Tests/si64-psml/si64-psml.pseudos
modified:
  Pseudo/atom/Tutorial/PS_Generation/Guide.txt
  Pseudo/atom/ext.f
  Pseudo/atom/pseudo.f
  Src/ncps/src/m_ncps_translators.f90

Full autonomous support.

modified:
  Pseudo/atom/Makefile
  Pseudo/vnl-operator/Makefile

* The ncps library, containing the utilities related to the handling
  of the classic Froyen-style pseudopotential data structures used in
  Siesta is now in Src/ncps, and compiled transparently when needed.

* An improved version of the psop library, containing the code to generate the
  pseudopotential operator in the classic Siesta style (vlocal, KB
  projectors), as well as other utilities, such as a generator of
  chlocal given an arbitrary vlocal) is now in Src/psoplib. It is used
  by Src/atom.F and by the new code in Pseudo/vnl-operator. There have
  been some important fixes in some of the routines.

* The directory Pseudo/vnl-operator contains the stand-alone program
  'psop' to generate Vlocal and KB projectors in the classic Siesta
  style, previously housed in Util/Pseudo-operator. See the README
  file for details.

* A new script Pseudo/atom/Tutorial/Utils/pgvnl.sh generates a Siesta-style
  PSML file directly from an ATOM .inp file. 

* The code in Util/Gen-basis has been upgraded to the new functionality, and
  a new example provided.

* The new options for PSML handling are now mentioned briefly in the
  Siesta manual.

* Assorted fixes and documentation, including the addition of
  'reduced_vlocal' to the .ion files for easier future reference, and
  an updated Src/Sys/example-psml.make file.

* Removed the obsolete directory Util/pseudo-xml.

removed:
  Src/psml/
  Util/Pseudo-operator/
  Util/pseudo-xml/
added:
  Pseudo/atom/Tutorial/Utils/pgvnl.sh
  Pseudo/vnl-operator/
  Pseudo/vnl-operator/
  Pseudo/vnl-operator/README
  Pseudo/vnl-operator/add-siesta-vnl.sh
  Pseudo/vnl-operator/local_xml.f90
  Pseudo/vnl-operator/write_proj_psml.f90
  Src/ncps
  Src/psoplib/
  Src/psoplib/arw.f
  Src/psoplib/flib_spline.f90
  Src/psoplib/fortran.mk
  Src/psoplib/m_interpol.F90
  Src/psoplib/m_kbgen.F
  Src/psoplib/m_localgen.f
  Src/psoplib/m_psop.f90
  Src/psoplib/makefile
  Src/psoplib/psop_params.f
  Src/psoplib/schrodinger.F
  Src/store_kbproj.f
  Util/Gen-basis/Examples/O/
  Util/Gen-basis/Examples/Si/
  Util/Gen-basis/die.f90
  Util/Gen-basis/psml_die.F90
renamed:
  Util/Gen-basis/Examples/O.psf => Util/Gen-basis/Examples/O/O.psf
  Util/Gen-basis/Examples/o-basis.fdf => Util/Gen-basis/Examples/O/o-basis.fdf
  Util/Pseudo-operator/Makefile => Pseudo/vnl-operator/Makefile
  Util/Pseudo-operator/local_die.F => Pseudo/vnl-operator/local_die.F
  Util/Pseudo-operator/psml_die.f => Pseudo/vnl-operator/psml_die.f
  Util/Pseudo-operator/psop.f90 => Pseudo/vnl-operator/psop.f90
  Util/Pseudo-operator/psop_options.f90 => Pseudo/vnl-operator/psop_options.f90
  Util/Pseudo-operator/semicore_info.F90 => Pseudo/vnl-operator/semicore_info.F90
  Util/Pseudo-operator/semicore_info_froyen.f90 => Pseudo/vnl-operator/semicore_info_froyen.f90
modified:
  Docs/Makefile
  Docs/siesta.tex
  Src/Makefile
  Src/Sys/example-psml.make
  Src/atom.F
  Src/basis_io.F
  Src/obj_setup.sh
  Util/Gen-basis/Makefile
  Util/Gen-basis/gen-basis.F
  Util/Gen-basis/Examples/O/o-basis.fdf
  Pseudo/vnl-operator/Makefile
  Pseudo/vnl-operator/psop.f90
  Pseudo/vnl-operator/semicore_info.F90

There was a factor of r**l missing in the calculation of the
effective cutoff for the KB projectors upon reading them from
the PSML file.

The cutoffs for chlocal are not completely consistent in the different
parts of the code. Several options and debugging outputs have been
introduced to explore the issue:

        use-charge-cutoff-for-large-core (default .false.)

will force the use of 4*pi*r*r*chlocal as the function to cutoff, instead
of r*V_local+2*Z_val.

The pseudopotential tails were cut in atom using a simple
exp(-5*(r-rc)) function, which introduces a discontinuity in the first
derivative of the potentials... this resulted in oscillations in
chlocal, beyond the fitting point, when using the large-core scheme.
A new tapering function with continuous derivatives is used instead if
the option

%define SMOOTH_TAIL_CUTOFF

is given in the ATOM input file.

%define DO_NOT_CUT_TAILS

will do as it says.

modified:
  Pseudo/atom/wrapup.f
  Src/atom.F
  Src/m_vlocal_chlocal.f
  Util/Pseudo-operator/module_pseudo.F

Fix bug in length of relattrib in write_psml.
Replace vps by slps, n by seq in proj, kind by type in vloc.

Update vlocal_chlocal processing file to latest syntax.

Add script for psml handling in tests. Add Si.psml test file.

added:
  Tests/Pseudos/Si.psml
  Tests/test.psml.mk
modified:
  Docs/ncps.CHANGES
  Pseudo/atom/Tutorial/Utils/pg.sh
  Pseudo/atom/write_psml.f
  Src/m_vlocal_chlocal.f
  Util/Pseudo-operator/module_pseudo.F
  Util/Pseudo-operator/psop.f90

Atom and Fhi2pmsl now write v0.8 PSML files.

Siesta and psop process also v0.8 PSML files.

The ncps library is now considered external.

removed:
  Src/m_ncps.f90
  Src/m_ncps_froyen_ps_t.f90
  Src/m_ncps_froyen_reader.f
  Src/m_ncps_reader.f
  Src/m_ncps_translators.f90
  Src/m_ncps_writers.f90
modified:
  Pseudo/atom/fhi2psml.f90
  Pseudo/atom/write_psml.f
  Src/Makefile
  Src/Sys/example-psml.make
  Util/Pseudo-operator/Makefile
  Util/Pseudo-operator/module_pseudo.F
  Util/Pseudo-operator/psop.f90

In m_ncps_translators, check the grid annotation in the PSML
file and re-use the atom-generated grid if present.

modified:
  Pseudo/atom/write_psml.f
  Src/m_ncps_translators.f90