mirror of https://github.com/abinit/abinit.git
132 lines
5.1 KiB
HTML
132 lines
5.1 KiB
HTML
<html>
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<head>
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<title>Release notes</title>
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</head>
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<body>
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<h5>Copyright (C) 2006 ABINIT group (XG)
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<br> This file is distributed under the terms of the GNU General Public License, see
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~ABINIT/COPYING or <a href="http://www.gnu.org/copyleft/gpl.txt">
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http://www.gnu.org/copyleft/gpl.txt </a>.
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<br> For the initials of contributors, see ~ABINIT/Infos/contributors .
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</h5>
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<pre>
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Many thanks to the following contributors to the ABINIT project
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between September 2005 and January 2006 :
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(TO BE UPDATED)
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N. Bandeira, J.-M. Beuken, F. Bottin, M. Cote,
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J.-F. Danel, T. Deutsch, K. Dewhurst, P. Fons, M. Gatti, Ph. Ghosez,
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D. Hamann, F. Jollet, C. Morari, Mikami-san, G. Onida,
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S. Pesant, Y. Pouillon, G.-M. Rignanese, A. Roy,
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R. Shaltaf, S. Sharma, K.V. Shavanas, W. Shelton,
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M. Torrent, D. Vanderbilt, B. Van Renterghem, M. Veithen,
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M. Verstraete, E. Walter, C. Wiegert, X. Wu, G. Zerah, J. Zwanziger.
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It is worth to read carefully
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all the modifications that are mentioned in the present file,
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and examine the links to help files or test cases ...
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This might take some time ...
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Please note the WARNINGS !
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Xavier
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__________________________________________________________________
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Version 4.7, released on January, 20, 2006 (internal release only).
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Changes with respect to version 4.6 :
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A. WARNINGS.
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B. Most noticeable achievements (for users)
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C. Changes in the package, for developers
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D. Other changes (or on-going developments, not finalized)
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__________________________________________________________________
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A. WARNINGS
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<OLD>
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A1. The number of filenames to be specified in anaddb.files has increased to 6.
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The help file has been accordingly modified, see ~ABINIT/Infos/anaddb_help.html
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A2. The input variable zatnum has been definitely suppressed
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(it was replaced by znucl since v3.4, more than two years ago, but still tolerated).
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</OLD>
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__________________________________________________________________
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B. Most noticeable achievements
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<NEW>
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B1. GW part of ABINIT (improvements by F. Bruneval):
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(1) The GW part of ABINIT is now able to treat metals
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(2) The GW part of ABINIT can be done without plasmon-pole model
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(3) Hartree-Fock, screened exchange and COHSEX are implemented
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(4) The Faleev method, see PRL <b>93</b>, 126406 (2004), is implemented.
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Moreover, it is possible to do some self-consistency steps, by exploiting
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different datasets (of course this is still rather primitive ...).
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See the input variable gwcalctyp , as well as automatic tests Test_v4#84 to 88.
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See also Fabien Bruneval's thesis, for results obtained for Cuprous Oxyde (Cu2O) thanks
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to these techniques. A paper is in preparation.
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B2. GW part of ABINIT (improvements by R. Shaltaf):
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(1) Introduction of two new Plasmon Pole models
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for GW calculations. See input variable : ppmodel.
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(2) Parallelisation of GW calculations on k points. Still to be
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documented, contact shaltaf@pcpm.ucl.ac.be for informations
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B3. Parallelisation of the FFT in the case wfoptalg=4 (ARoy and GZerah) See GZ mail on Nov 7
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B4. New version of lobpcg : wfoptalg=5 (lobpcgII) (S. Le Roux, ARoy and GZerah) See GZ mail on Nov 7
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B5. Localized Wannier functions can be computed, thanks to new capabilities
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of cut3d, provided by Joydeep Bhattacharjee and Umesh Waghmare.
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See Test_v4#47-49, and the cut3d help file on the Web,
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or ~ABINIT/Infos/cut3d_help.html
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Note : not yet maximally localized Wannier functions ; still some how in development :
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should be in main abinit instead of cut3d.
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</NEW>
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__________________________________________________________________
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C. Changes for the developers
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C1. In the file RunTests.pl,
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add the ncdump program in the list of program (CODE_NCDUMP) that can be called
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during a test. The path is (in the abinit folder): Lib_netcdf/bin/ncdump
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When called, ncdump generate an ASCII file of the netCDF file and then the function
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fldiff is used to compare this file with the reference(ASCII file).
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Add the Cut3d option "-nofld". When Cut3d is called during a test and the option
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is "-nofld", Cut3d run but the fldiff function is not called after.
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New Tests_v4#100 and 101, Test_v4/README..
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From M. Coté .
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__________________________________________________________________
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D. Other changes
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(or on-going developments, not yet finalized).
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D1. On-going work on band parallelisation in lobpcgccwf (A. Roy and G. Zerah).
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(See mail ARoy 050531).
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<NEW>
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D2. New input variable inclvkb, to allow some speed up of the GW-screening calculation,
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at the expense of some loss of accuracy.
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B3. GW part of ABINIT (improvements by R. Shaltaf, still in testing):
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(1) Introduction of two new Plasmon Pole models
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for GW calculations. See input variable : ppmodel.
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(2) Parallelisation of GW calculations on k points. Still to be
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documented, contact shaltaf@pcpm.ucl.ac.be for informations
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D3. Philipp Plaenitz : parallelisation on the perturbations
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See new input variables paral_rf and ngroup_rf
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See Test_paral case K (warning : still in development)
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D4. Thorsten Hoefler : parallelisation on the FFT based on MPI.
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See new input variable gpara.
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Warning : still in development.
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</pre>
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