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THIS CHANGELOG IS OUT-OF-DATE
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SEE THE MAIN SIESTA CHANGES FILE
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2006-10-02 <albertog@icmab.es>
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* Added Wu-Cohen functional (with help from M.V. Fdez-Serra
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and J. Gale) Updated manual. Version 3.2.3.
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2006-01-27 <wdpgaara@lcmxaa.lc.ehu.es>
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* Added RPBE and revPBE exchange and correlation functionals.
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Updated manual. Put complete version (now 3.2.2) in header
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2002-09 Alberto Garcia <wdpgaara@lcpxlz.lc.ehu.es>
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* Imported xc.f file from Siesta distribution. It fixes some
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problems with very small densities. It is the default in the
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makefile, but the old suite of xc files can be used, if
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desired. Pzxc.f has been fixed to avoid computing vxc for very
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small densities, but the fix in xc.f (by J.M. Soler) is in
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principle better. Tagged as atom-3-2-1.
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Thu Jul 25 15:48:48 2002 Alberto Garcia <wdpgaara@lcpxbi.wm.lc.ehu.es>
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* Consolidated new version by removing old material from Samples.
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Old pswatch program removed from Util.
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2002-07-12 Alberto Garcia <wdpgaara@lg.ehu.es>
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* Major revision with a view to ease analysis of pseudopotentials
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and streamline testing. Wrote a manual (Docs/atom.tex).
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- The "energy differences" section is now printed only after a
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homogeneous series of calculations.
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- The input file can contain comments, directives, and blank
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lines at the beginning and at the end.
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- PSCHARGE file contains the true pseudo valence charge, not
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- Bug fixes for XC polarized routines (avoid crashes)
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- Bug fix in tm2 in calculation of norm (negligible effect)
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- New implementation of "valence charge modify"
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- More output files, including screened pseudopotentials.
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- More plotting scripts (mainly gnuplot as lowest common
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- Output file rigged for easier extraction of data.
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- Tutorial directory created (work in progress)
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- ae.sh pg.sh pt.sh scripts re-designed.
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Sun Sep 16 19:46:05 2001 Alberto Garcia <wdpgaara@lg.ehu.es>
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* Pseudopotential files are now generated in both unformatted
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( VPSOUT) and formatted (VPSFMT) versions.
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2000-04-10 <wdpgaara@node1.wm.lc.ehu.es>
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* Changed once more the management of the "compatibility
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strings". Went back to the tried and true "symbols" approach. Now
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to revert back to the old parameters, and to change the GGA
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vs. LDA default for the core-correction scheme by using either of
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Introduced a version string, and set it to 3.1.
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2000-02-21 <wdpgaara@node1.wm.lc.ehu.es>
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* Set the spacing to 0.01 in the real-space wavefunction plotting
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routines. Some nodes were not seen in the plots...
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Added a few not very sophisticated GNUPLOT drivers in the Samples
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directory, for those without SM.
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2000-02-16 <wdpgaara@node1.wm.lc.ehu.es>
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* Changed the defaults regarding the CC schemes. The old method is
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the default for LDA calculations, and the new one is used only for
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GGA calculations. This behavior can be overriden by specifying
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"mons-old-cc" or "mons-new-cc" as compatibility string. (See
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* Implemented calculation of the Fourier transform of the
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2000-02-10 <wdpgaara@node1.wm.lc.ehu.es>
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* Implemented new scheme for the calculation of the pseudocore
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charge, using a routine from Jose Luis Martins. The new method
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results in a larger pseudocore, so it is not clear whether to
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enable it by default. For now, it is indeed the default, unless
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the "compatibility string" (see compat_params.f) is set to
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"mons-old-cc" or "ucb".
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* Added a new macro "core" for the plotting of core charges in
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* Note that the initializations mentioned in the next entry
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(Nov99) were actually done in a "real" subdirectory Pseudo/atom of
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the siesta cvs tree, instead of in the symbolic link to atom. They
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1999-11-19 <wdpgaara@node1.wm.lc.ehu.es>
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* Initialized variables (ddelta, fdold, ehart) in tm2.f, v0pp.f,
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Fri Nov 27 15:41:46 1998 Alberto Garcia <wdpgaara@lcpxbi.wm.lc.ehu.es>
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* (Maider Machado) Added support for Becke-Lee-Yang-Parr exchange
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and correlation flavor. It is requested by the string "bl" in the
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Fri May 23 10:13:55 1997 Alberto Garcia <wdpgaara@lcpxbi.wm.lc.ehu.es>
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* Put the Berkeley RCS sources under CVS control, and tagged them
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* Added some extra files to synch the module to ATM_1_0. Tagged as
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ATOM_1_0. Still no BHS, Contrib, Docs, or Utils subdirectories.
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The presence of Id and Log keyword flags made it appear as if
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there have been changes in every file...
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* Made some cosmetic changes (mainly use of 'unknown' as opening
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status for files and explicit setting of function values before
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exceptional returns). Added BHS, Contrib, and Docs.
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* Implemented an interface to the Balbas-Soler XC package, and
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changed the default grid generation procedure. The old Berkeley
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behavior can be recovered by specifying the 'ucb' compatibility
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mode (implemented through the 'compat' files). Added an improved
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Util (including a ghostwatcher program from the UAM) and a Samples
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directory with execution and plotting scripts. Tagged as ATOM_1_2
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************************
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The following changes were done at Berkeley starting from
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the Troullier-Martins code (actually, from a heavily modified
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version of it with declared variables, include files, and better
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Tue Jul 28 12:56:44 1992 Alberto Garcia (alberto at savanna)
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* Modified the decision tree in atm.f dealing with
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charge and potential initialization for multiple runs.
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(Tip from somebody in Stuttgart via Christian Elsasser).
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Thu May 21 16:58:41 1992 Alberto Garcia (alberto at savanna)
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* Modified dsolv2. The core charge was always computed
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non-relativistically!.
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Mon May 18 10:57:02 1992 Alberto Garcia (alberto at savanna)
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* Modified dsolv2 to compute the core charge density in
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all cases (not only for core corr ps generation). Wrote
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subroutine denplot to process the core and valence charge
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resulting from an all-electron calculation.
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Wed Apr 22 20:23:33 1992 Alberto Garcia (alberto at savanna)
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* Tentatively removed the code snippet in wrapup that
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turns off relativity.
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* The logarithmic derivative of the pseudo-wave function is
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now computed in routine wrapup. A separate pseudopotential
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test is not required. (This is experimental).
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Logder now accepts character*2 flag (current values: 'AE', 'PS')
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to write the information to the appropriate file.
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Relativistic calculations are tricky: The pseudopotential is
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treated in a non-relativistic manner in wrapup, and that results
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in eigenvalue mismatches that in turn produce errors in the
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logarithmic derivative comparison.
added
removed
Pseudo/atom/ChangeLog
