Copyright (C) 2000 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 August 2000 and December 2000:
Stephane Bernard, Stanimir Bonev,
Razvan Caracas, Francois Detraux, Martin Fuchs, Philippe Ghosez,
Francois Jollet, Masayoshi Mikami, Sa Nai,
Jean-Yves Raty, Gian-Marco Rignanese,
Aline Roy, Luc Sindic, Marc Torrent, David Vanderbilt,
Matthieu Verstraete, Gilles 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

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Version 3.0, released on December 23, 2000.

Changes with respect to version 2.3 :

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

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A.  Changes for the installation.

A1. Information : the directories Src_cut3d, Src_suscep and Src_nonlocal
    have been created. They are similar to other Src_* directories.
    They contain routines related to the cut3d utility,
    as well as to the computation of the
    susceptibility matrix, and the application of the non-local
    operator.

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B.  Most noticeable changes.

B1. The ~abinit/doc/input_variables/keyhr.html file has been split into eight
    parts, as it was too long for frequent downloading.
    This work has been done by Razvan Caracas.

B2. The computation of forces including the
    spin-orbit coupling is now available, in addition to the
    total energy and the electronic eigenenergies.
    This work has been done by M. Torrent, helped by
    G. Zerah, F. Jollet and me.
    Stresses and response functions are not yet available with
    spin-orbit coupling.
    F. Jollet, with S. Bernard, has also implemented
    the use of spin-orbit for Troullier-Martins type
    pseudopotentials, with the pspcod=5 format. See for example
    the file ~abinit/tests/Psps_for_tests/73ta.tm_so .

B3. The computation of the polarisation using the Berry phase
    has been coded by Na Sai (helped by D. Vanderbilt).
    It is available for nsppol=1 or 2, but not yet with nspinor=2.
    See the input parameter kberry.

B4. Introduction of Langevin dynamics (ionmov=8),
    by J.-Y. Raty. See also the new input variable "friction".

B5. The utility program cut3d has been incorporated in the
    ABINIT package. Also, additional features are available:
    a file in the MOLEKEL format can be generated (this latter
    feature by R. Caracas). cut3d was originally developped
    by G.-M. Rignanese, followed by R. Caracas.

B6. The converter of input wavefunctions is much general,
    and can now, for example, start from spin unpolarized
    wavefunctions a spin-polarized calculation, or vice-versa.
    The same is true for scalar or spinor wavefunctions.
    Also, symmetry can be used to generate a wavefunction at one
    k point, starting from another, symmetric k point.
    This allows to get rid off the NSC generation of unperturbed
    wavefunctions in the full Brillouin Zone, that was previously
    needed for RF calculations. Also in this case, the WFQ file
    is no more needed, if the k+q grid can be deduced from the
    k grid exactly.
    See test 90 of Test_v2 and the following ones.

B7. The format of all source files as been changed, in order to
    allow for processing by the Robodoc self-documentation
    program (see http://www.xs4all.nl/~rfsber/Robo/robodoc.html
    and http://www.xs4all.nl/~rfsber/Robo/manual.html).
    See also the Warning C2.
    The ~abinit/doc/developers/rules_coding file has been
    updated accordingly. By the same token, the GNU GPL
    distribution licence has been mentioned in all source files,
    as well as documentation files.
    The pilot group was lead by M. Mikami, and included
    G. Zerah and me. Many developpers have contributed
    to the final reformatting :
    R. Caracas, F. Detraux, M. Fuchs, Ph. Ghosez,
    X. Gonze, F. Jollet, M. Mikami, J.-Y. Raty, M. Torrent,
    M. Verstraete, G. Zerah.

B8. Routines (symlist.f and symspgr.f)
    that identify the spatial group of symmetry
    have been written by R. Caracas. However, the corresponding
    output is still only present in the log file,
    not yet in the main input file.

B9. RF calculations can now be done with non-ordered set of atoms
    ("type" should no more be increasing), as well as for
    dilatmx/=1.0, or for non-zero ecutsm.

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C.  WARNINGS


C1. The input variable noseit has been replaced by mditemp,
    while noseft has been replaced by mdftemp.

C2. (For developpers)
    In order to ease the writing of the script that generates
    "PARENT" routines before the self-documentation call to Robodoc,
    it was needed to impose a few additional coding rules :
    - subroutines should be used instead of functions
    - only one subroutine per file
    - the instruction CALL should
     always be the first of an instruction line. In particular,
     the construct :

        IF(condition) CALL subroutine       !to be avoided

     should be avoided, and replaced by

        IF(condition) THEN
         CALL subroutine
        ENDIF

    (see ~abinit/doc/developers/rules_coding)

C3. The parallel section of all the makefile_macros files
    has been simplified.
    The ~abinit/Infos/help.makefile_macros file
    contains now the description of the keywords
    for generation of the MPI-parallel version of abinit.
    Please report to us if there is some problem
    on your machine, if you are using one of these
    makefile_macros files.

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D.  Other changes.

D1. Two new input variables have been introduced, to govern
    the disk I/O in the parallel case : localrdwf and localhead

D2. Symmetry characters for the phonon eigenmodes at Gamma
    are computed automatically (coded by GMR).

D3. Installation on Hitachi machine by Mikami-san.

D4. The new 'getvel' and 'wall' input variables
    have been introduced by J.-Y. Raty.

D5. Note the rule 8.e of ~abinit/doc/developers/rules_for_coding

D6. A new file format (_STO) for wavefunctions is available, see the
    input variable nbndsto. Contributed by M. Torrent.

D7. The new input variable 'prtwf' has been introduced,
    to eventually suppress the wavefunction file writing.

D8. New makefile_macros, for DEC and Sun. Contributed by M. Torrent.

D9. Cut3d bug correction, by S. Bonev. For other bug corrections,
    see the changes from v2.3.3 to v2.3.5 .

D10. During the implementation of the ACFD computation of RPA correlation
    (by M. Fuchs), two new options for ixc have been coded :
    ixc=9 (exchange + RPA correlation part of the Perdew-Wang 92 functional)
    ixc=13 (Van Leeuwen-Baerends XC potential)