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468. By mverstra <mverstra@wellington> on 2014-06-13

checked a bunch of conventions for more complex space groups. PResent favorite tough case is 185 P6_3cm

467. By mverstra <mverstra@wellington> on 2014-06-13

added xa and fa symmetrizers in constr.f90 + helper routines in syms.f90

466. By mverstra <mverstra@wellington> on 2014-06-12

make printing method in module syms

465. By mverstra <mverstra@wellington> on 2014-06-12

missing clean feature for spglib too

464. By mverstra <mverstra@wellington> on 2014-06-12

build system stuff has been hacked - change ad libitum if you do not like the philosophy= keep the targz and do all of the build in a single makefile step

463. By mverstra <mverstra@wellington> on 2014-06-12

included spglib sources - BSD license should be fine with SIESTA

462. By Jose M. Soler on 2014-05-29

Improved MPI version of siesta as a subroutine (J.M.Soler)

* The MPI version of fsiesta now creates a directory for each siesta
  process, and writes in it all output and continuation files

* New example Util/SiestaSubroutine/ProtoNEB/

added:
  Util/SiestaSubroutine/ProtoNEB/
  Util/SiestaSubroutine/ProtoNEB/NH3-point01.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3-point02.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3-point03.fdf
  Util/SiestaSubroutine/ProtoNEB/NH3.fdf
  Util/SiestaSubroutine/ProtoNEB/Src/
  Util/SiestaSubroutine/ProtoNEB/Src/Makefile
  Util/SiestaSubroutine/ProtoNEB/Src/protoNEB.F90
modified:
  Src/fsiesta_mpi.F90
  Util/SiestaSubroutine/README

461. By Alberto Garcia on 2014-05-29

%files added to Util/JobList options (J.M.Soler)

added:
  Util/JobList/Examples/Ice/dummyFile
modified:
  Util/JobList/Examples/Ice/iceChecks.jobs
  Util/JobList/README
  Util/JobList/Src/jobList.f90

460. By Alberto Garcia on 2014-05-29

New GGA and VDW functionals (M.Fritz & J.M.Soler)

* Added 4 GGA functionals by Capelle et al
  Refs: L.S.Pedroza et al, PRB 79, 201106 (2009) and
        M.M.Odashima et al, J. Chem. Theory Comp. 5, 798 (2009)

* Added 2 VDW-DF functionals of
        V.R.Cooper, PRB 81, 161104(R) (2010)
        K. Berland and P. Hyldgaard, PRB 89, 035412 (2014)

* Fixed PW91 and BLYP GGA functionals

* Corrected a minor bug in vdwxc.F90 (parameter nq->mq)

* Updated and extended XC testers

* Added some test outputs in SiestaXC/Testers/Reference

* m_timer.F90 added to SIESTA_SRCS in SiestaXC/makefile

(+ fix syntax error in Pseudo/atom/pxf.F90)
(+ increase patch level in Pseudo/atom/version.h)

added:
  Docs/gga.CHANGES
  Src/SiestaXC/Testers/Reference/
  Src/SiestaXC/Testers/Reference/test1.out
  Src/SiestaXC/Testers/Reference/test2.out
  Src/SiestaXC/Testers/Reference/test3.out
  Src/SiestaXC/Testers/Reference/test4.out
  Src/SiestaXC/Testers/test6.f90
  Src/SiestaXC/Testers/test6.m
renamed:
  Src/SiestaXC/Testers/test2.f90 => Src/SiestaXC/Testers/test2.F90
modified:
  Docs/siesta.tex
  Pseudo/atom/Docs/atom.tex
  Pseudo/atom/pseudoXML.f
  Pseudo/atom/pxf.F90
  Pseudo/atom/velect.f
  Pseudo/atom/version.h
  Src/SiestaXC/Testers/makefile
  Src/SiestaXC/Testers/test1.f90
  Src/SiestaXC/Testers/test3.F90
  Src/SiestaXC/Testers/test4.F90
  Src/SiestaXC/Testers/test5.f90
  Src/SiestaXC/atomxc.F90
  Src/SiestaXC/cellxc.F90
  Src/SiestaXC/ggaxc.f
  Src/SiestaXC/ldaxc.f
  Src/SiestaXC/makefile
  Src/SiestaXC/siestaxc.F90
  Src/SiestaXC/vdwxc.F90
  Src/SiestaXC/vv_vdwxc.F90
  Src/SiestaXC/xcmod.f90
  Src/atom.F
  Src/xc.f
  Src/SiestaXC/Testers/test2.F90

459. By Alberto Garcia on 2014-04-25

Fix bug when reading spin-polarized deformation charge

When reading a spin-polarized deformation charge (in netCDF form)
the added atomic-superposition charge was too large by a factor of two.

modified:
  Src/dhscf.F