Release notes

##### Copyright (C) 2002 ABINIT group (XG)
This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors .

    Many thanks to the following contributors to the ABINIT project
    between November 2001 and February 2002:
    J.-M. Beuken, J.-F. Brie're, M. Cote', R. Caracas,
    G. De Cock, T. Deutsch, Ph. Ghosez, F. Jollet,
    B. Magne, M. Mikami, V. Olevano, J.-Y. Raty, V. Recoules, A. Roy,
    L. Sindic, S. Tausendpfund, M. Torrent, M. Verstraete,
    M. Veithen, G. Zerah

    I think it is worth to read carefully
    all the modifications that are mentioned in the present file,
    and examine the links to help files or test cases ...
    This might take some time ...
    Please note the WARNINGS !

    Xavier

    __________________________________________________________________

    Version 3.3, released on March 8, 2002.

    Changes with respect to version 3.2 :

    A. Changes for the installation.
    B. Most noticeable changes in the package
    C. WARNINGS.
    D. Other changes.

    __________________________________________________________________

    A.  News concerning the installation.

    A1. Files for installation on MAC under OS X are available
        (~abinit/Machine_dept_files/MAC/makefile_macros.macosx).
        The files previously needed for previous versions of MacOS
        have been deleted.
        (JMB + XG)

    A2. The automatic testing has been made much more portable, so that
        the fldiff files are usually much easier to decipher (XG)
        New commands to make the automatic tests are available :
        make tests_allseq
        make tests_dev
        (Just type   make dev   to have a brief explanation,
         or see the end of the section "How to make the other tests ?"
         in the installation notes for v3.3)

    A3. New directories have been created :
        Src_3paw (for Projector Augmented Wave routines - FJ and MT),
        Src_7lwf (for Lattice Wannier Functions, RC).

    A4. The abinit Web site is now located at https://www.abinit.org

    __________________________________________________________________

    B.  Most noticeable changes.

    B1. A MPI band-by-band parallelism for the ground state calculations
        has been coded by Aline Roy.
        See the input variables nbdblock (should be equal to the
        number of processors the user wishes for this
        parallelisation), and wfoptalg (that should be equal to 1).
        The code must have been compiled with the
        MPI flags in the makefile_macros for this option to be available.
        This parallelization can be used at the same time as the MPI k-point
        parallelisation, the MPI spin-parallelisation, or the OpenMP
        parallelisation over plane wave coefficients.

        WARNING : although this is an exciting new feature,
        the algorithm used in this parallelisation will likely be efficient
        only for a quite small number of processors (lower than 10 ?).
        Also, we have NOT worked on the decrease of the memory needs.
        Another type of algorithm is presently under study by Christophe Audouze
        and Francois Alouges.

        However, we hope that it will be a very useful parallelisation
        as soon as the parallelisation over k points is not interesting
        (especially when nkpt=1 !!). Further developments are likely
        in v3.4 . Still, if you want to be testers of this
        possibility, please go on ...

    B2. Improvements for Time-Dependent DFT for excited states (iscf=-1).
        The option mkmem==0 allows now to store
        the real space wavefunctions on disk : it is possible to
        use TDDFT for much bigger systems than previously. This has been
        done by J.-Y. Raty, who has tested SiH clusters with about 70 atoms.
        Also, the possibility to restart the calculation has been implemented.
        This has also been done by J.-Y. Raty.
        The computation of Cauchy coefficients has been implemented
        and a new test of TDDFT, for N2, is available (both by XG).

    B3. New GGAS are available (however, corresponding pseudopotentials
        should still be generated) :
        - ixc=14 => revPBE of Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)
        - ixc=15 => RPBE of B. Hammer, L.B. Hansen and J.K. Norskov,
                     Phys. Rev. B 59, 7413 (1999)
        - ixc=16 => HCTH functional of F.A. Hamprecht, A.J. Cohen,
                     D.J. Tozer and N.C. Handy, J. Chem. Phys. 109, 6264 (1998).
        The latter should be particularly accurate for chemical
        applications (outperforms the B3LYP in the energetics of
        small molecules). (XG)

    B4. Response functions are available for different GGAs :
        PBE and associated functionals : ixc=11,12,14,and 15.
        The tests have been quite intensive.
        It has been checked with spin-polarized or not,
        non-linear XC correction or not, also q=0 or not, or electric field.
        See Test_v3, test cases #7,8,16,17,18, 62-66.
        The memory needs have not yet been optimized.
        (XG)

    B5. The localization tensor
        (see C. Sgiarovello, M. Peressi, and R. Resta, Phys. Rev. B 64,
        115200 (2001)), has been coded by M. Veithen,
        as well as the band-by-band decompositions of the Born
        effective charges (see Ph. Ghosez and X. Gonze,
         J. Phys.: Condens. Matter 12, 9179 (2000)), and the
        localization tensor (see M. Veithen, X. Gonze, and Ph. Ghosez,
        AIP proceedings, to be published).
        However, at the level of the localisation tensor, no symmetry
        is yet used, so that its use is not straightforward,
        contact Marek Veithen if you want to use it.

    B6. The computation of the optical conductivity tensor using
        the Kubo-Greenwood formula has been coded by V. Recoules (in
        collaboration with G. Zerah). It is available as a new utility :
        conducti . See Test_v3, cases 68 (ABINIT preparation)
        and 69 (conducti run). A comprehensive documentation
        is still to be written.

    __________________________________________________________________

    C.  WARNINGS

    C1. Switch to 1998 Recommended Values of the Fundamental Constants.
        This typically changed the values of many quantities
        by one part per 1.0d5 . See ~abinit/src/*/defs_basis.f
        By the way, the use of conversion factors defined in defs_basis.f
        has been enforced in several routines. (XG)

    C2. Two differences in the protocol for developpers, see the
        ~abinit/doc/developers/collab document.
        1) The list of routines allocated to one developper is not
           needed anymore : the use of CVS is sufficiently effective
           at merging time. Still the concept of "task" remains :
           two developers should work on the same functionality
           of ABINIT
        2) The delivery of the output of the automatic tests is now
           mandatory. To help this, the automatic tests
           can be executed now using the command
           make tests_dev
           in the ~abinit directory. This command produces
           a "summary_tests.tar.gz" to be mailed with the modified
           routines, comments, new automatic tests, new documentation,
           etc ...

    __________________________________________________________________

    D.  Other changes (or on-going developments, not yet finalized).

    D1. A package (in development) towards the use of autoconf
        has been contributed by STausendpfund.

    D2. JF Briere (in collaboration with M Cote) has developped
        the use of the Data Explorer (IBM) freeware to analyze the results
        of ABINIT, via cut3d, especially the analysis of wavefunction
        files.

    D3. The ROBODOC list is now established automatically, and
        the script abirules can be used to check or to enforce
        more features than previously
        (e.g. the change of the copyright year 2001 -> 2002
        has been done automatically).
        (contributed by Luc Sindic)

    D4. Test 8 has been created (spin-parallel) (XG)

    D5. The work on the GW part of ABINIT continues : many
        small modifications or bug elimination (Valerio Olevano)

    D6. Different input variables, whose dimension are energies or
        lengths, can now be input with an alternative unit than atomic units.
        (XG)

        For example, acell can now be specified in Angstrom.
        This is explained in ~abinit/doc/users/abinis_help.html , section 3.2,
        see the description of the 'ENERGY' and 'LENGTH' characteristics
        of input variables. See also the input variables acell,
        ecut, tsmear, ..., and the tests cases Test_v3#52 and 53.
        Also, logical and character values in input files
        are now allowed in response to selected token.
        See also Test_v3#52 and 53. Until now, the latter is not particularly
        useful, and the documentation is still lacking.
        However, this is a step towards being able to read parts of the
        SIESTA and GAUSSIAN input files.

    D7. Implementation of lattice Wannier functions was started,
        by Razvan Caracas. See the Src_7lwf directory, and Src_main/lwf.f .

    D8. More URLs in Infos/other_codes and Infos/Miscellaneous/Crystals,
        from MMikami

    D9. Bugs removed : G. DeCock, M. Verstraete, M. Mikami, G.-M. Rignanese,
        T. Deutsch and some of the above-mentioned collaborators.