1. 23 Jun, 2021 2 commits
  2. 22 Jun, 2021 3 commits
  3. 10 Jan, 2021 1 commit
  4. 15 Oct, 2018 2 commits
  5. 03 Sep, 2018 2 commits
  6. 03 May, 2018 2 commits
  7. 25 Oct, 2017 1 commit
    • Alberto Garcia's avatar
      Left-adjust atomic symbols. Cosmetic changes · 134fa12c
      Alberto Garcia authored
      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.
      134fa12c
  8. 18 Jul, 2017 1 commit
  9. 07 Jul, 2017 1 commit
  10. 25 Jun, 2017 2 commits
    • Alberto Garcia's avatar
      Update to PSML 1.1 · 6d8beff3
      Alberto Garcia authored
      - 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
      6d8beff3
    • Alberto Garcia's avatar
      Update to PSML 1.1 · fdcf0e86
      Alberto Garcia authored
      fdcf0e86
  11. 20 Jun, 2017 1 commit
    • Alberto Garcia's avatar
      New grid based on subset of log-grid. Default namespace · 34768c35
      Alberto Garcia authored
      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
      34768c35
  12. 19 Jun, 2017 2 commits
  13. 11 Jun, 2017 2 commits
  14. 05 May, 2017 2 commits
  15. 20 Jan, 2017 2 commits
  16. 13 Jan, 2017 1 commit
  17. 11 Jul, 2016 1 commit
    • Alberto Garcia's avatar
      Complete the update of plotting scripts to Gnuplot 5.0 · 85491101
      Alberto Garcia authored
      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
      85491101
  18. 08 Jul, 2016 1 commit
  19. 23 May, 2016 1 commit
    • Alberto Garcia's avatar
      Update scripts for gnuplot 5.0 · bf663230
      Alberto Garcia authored
      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
      bf663230
  20. 12 May, 2016 1 commit
  21. 09 May, 2016 1 commit
  22. 03 Feb, 2016 1 commit
    • Alberto Garcia's avatar
      Read <local-charge> in Siesta. Update ATOM psml output · c9aad4f4
      Alberto Garcia authored
      * 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.
        
      c9aad4f4
  23. 12 Jun, 2015 1 commit
    • Alberto Garcia's avatar
      Cancel multi-shell capability. Add psml example. · bb339053
      Alberto Garcia authored
      * 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
      bb339053
  24. 11 Jun, 2015 1 commit
  25. 12 Mar, 2015 1 commit
    • Alberto Garcia's avatar
      Improvements in psop library. More documentation and build changes. · 9706a596
      Alberto Garcia authored
      * 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
      
      
      
      
      9706a596
  26. 27 Feb, 2015 1 commit
    • Alberto Garcia's avatar
      Fix KB cutoff calculation. Options for chlocal cutoff. ps tails · f49bd41f
      Alberto Garcia authored
      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
      
      
      
      
      
      
      
      
      
      f49bd41f
  27. 18 Feb, 2015 1 commit
    • Alberto Garcia's avatar
      Update atom, psop to latest psml library. pg.sh creates .psml · 72a5eec0
      Alberto Garcia authored
      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
      
      
      
      72a5eec0
  28. 15 Feb, 2015 1 commit
    • Alberto Garcia's avatar
      Update code to PSML version 0.8. Offload ncps library · 8eb8529f
      Alberto Garcia authored
      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
      
      
      
      
      
      
      8eb8529f
  29. 19 Dec, 2014 1 commit