Copyright (C) 2006 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/Infos/contributors .

Many thanks to the following contributors to the ABINIT project
between September 2005 and January 2006 :

(TO BE UPDATED)
N. Bandeira, J.-M. Beuken, F. Bottin, M. Cote,
J.-F. Danel, T. Deutsch, K. Dewhurst, P. Fons, M. Gatti, Ph. Ghosez,
D. Hamann, F. Jollet, C. Morari, Mikami-san, G. Onida,
S. Pesant, Y. Pouillon, G.-M. Rignanese, A. Roy,
R. Shaltaf, S. Sharma, K.V. Shavanas, W. Shelton,
M. Torrent, D. Vanderbilt, B. Van Renterghem, M. Veithen,
M. Verstraete, E. Walter, C. Wiegert, X. Wu, G. Zerah, J. Zwanziger.

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 4.7, released on January, 20, 2006 (internal release only).

Changes with respect to version 4.6 :

A. WARNINGS.
B. Most noticeable achievements (for users)
C. Changes in the package, for developers
D. Other changes (or on-going developments, not finalized)

__________________________________________________________________

A.  WARNINGS


A1. The number of filenames to be specified in anaddb.files has increased to 6.
    The help file has been accordingly modified, see ~ABINIT/Infos/anaddb_help.html

A2. The input variable zatnum has been definitely suppressed
    (it was replaced by znucl since v3.4, more than two years ago, but still tolerated).


__________________________________________________________________

B.  Most noticeable achievements


B1. GW part of ABINIT  (improvements by F. Bruneval):
    (1) The GW part of ABINIT is now able to treat metals
    (2) The GW part of ABINIT can be done without plasmon-pole model
    (3) Hartree-Fock, screened exchange and COHSEX are implemented
    (4) The Faleev method, see PRL 93, 126406 (2004), is implemented.
    Moreover, it is possible to do some self-consistency steps, by exploiting
    different datasets (of course this is still rather primitive ...).
    See the input variable gwcalctyp , as well as automatic tests Test_v4#84 to 88.
    See also Fabien Bruneval's thesis, for results obtained for Cuprous Oxyde (Cu2O) thanks
    to these techniques. A paper is in preparation.

B2. GW part of ABINIT  (improvements by R. Shaltaf):
    (1) Introduction of two new Plasmon Pole models
            for GW calculations. See input variable : ppmodel.
    (2) Parallelisation of GW calculations on k points. Still to be
            documented, contact shaltaf@pcpm.ucl.ac.be for informations

B3. Parallelisation of the FFT in the case wfoptalg=4 (ARoy and GZerah) See GZ mail on Nov 7

B4. New version of lobpcg : wfoptalg=5 (lobpcgII)  (S. Le Roux, ARoy and GZerah) See GZ mail on Nov 7

B5. Localized Wannier functions can be computed, thanks to new capabilities
    of cut3d, provided by Joydeep Bhattacharjee and Umesh Waghmare.
    See Test_v4#47-49, and the cut3d help file on the Web,
    or ~ABINIT/Infos/cut3d_help.html
    Note : not yet maximally localized Wannier functions ; still some how in development :
    should be in main abinit instead of cut3d.


__________________________________________________________________

C. Changes for the developers

C1. In the file RunTests.pl,
    add the ncdump program in the list of program (CODE_NCDUMP) that can be called
    during a test. The path is (in the abinit folder): Lib_netcdf/bin/ncdump
    When called, ncdump generate an ASCII file of the netCDF file and then the function
    fldiff is used to compare this file with the reference(ASCII file).
    Add the Cut3d option "-nofld". When Cut3d is called during a test and the option
    is "-nofld", Cut3d run but the fldiff function is not called after.
    New Tests_v4#100 and 101, Test_v4/README..
    From M. Coté .

__________________________________________________________________

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

D1. On-going work on band parallelisation in lobpcgccwf (A. Roy and G. Zerah).
    (See mail ARoy 050531).


D2. New input variable inclvkb, to allow some speed up of the GW-screening calculation,
    at the expense of some loss of accuracy.

B3. GW part of ABINIT  (improvements by R. Shaltaf, still in testing):
    (1) Introduction of two new Plasmon Pole models
            for GW calculations. See input variable : ppmodel.
    (2) Parallelisation of GW calculations on k points. Still to be
            documented, contact shaltaf@pcpm.ucl.ac.be for informations

D3. Philipp Plaenitz : parallelisation on the perturbations
    See new input variables paral_rf and ngroup_rf
    See Test_paral case K  (warning : still in development)

D4. Thorsten Hoefler : parallelisation on the FFT based on MPI.
    See new input variable gpara.
    Warning : still in development.